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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    17401 CSM
    ZINC000098208764    		 0 C12 H17 N2 O10 P InChI=1S/C12H17N2O10P/c1-
    21-4-6-12(5-22-25(18,19)2
    0)9(16)8(23-6)10(24-12)14
    -3-2-7(15)13-11(14)17/h2-
    3,6,8-10,16H,4-5H2,1H3,(H
    ,13,15,17)(H2,18,19,20)/t
    6-,8+,9-,10+,12-/m0/s1;
    CCBFKLZCTXQEKB-FIRPKLOMSA-N    		 O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2
    COC)C3O; COC[CH]1O[CH]2[CH](O)[C]1(CO[P]
    (O)(O)=O)O[CH]2N3C=CC(=O)NC3=O; COC[C@H]
    1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(
    =O)NC3=O)O)COP(=O)(O)O; COCC1C2(C(C(O1)C
    (O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O; COC[C
    @@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=
    O)O[C@H]2N3C=CC(=O)NC3=O    		 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
    17402 CSN
    DB01800
    ZINC000002046903    		 5 C6 H5 N O7 S InChI=1S/C6H5NO7S/c8-5-2-
    1-4(7(9)10)3-6(5)14-15(11
    ,12)13/h1-3,8H,(H,11,12,1
    3);
    XMCCOOONGGUOLA-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O; Oc
    1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O; O=S(
    =O)(Oc1cc(ccc1O)[N+]([O-])=O)O    		 N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
    17403 CSO
    DB01915    		 0 C3 H7 N O3 S InChI=1S/C3H7NO3S/c4-2(1-
    8-7)3(5)6/h2,7H,1,4H2,(H,
    5,6)/t2-/m0/s1;
    FXIRVRPOOYSARH-REOHCLBHSA-N    		 O=C(O)C(N)CSO; C([C@@H](C(=O)O)N)SO; N[C
    @@H](CSO)C(O)=O; C(C(C(=O)O)N)SO; N[CH](
    CSO)C(O)=O    		 S-HYDROXYCYSTEINE
    17404 CSP
    DB03544    		 0 C3 H8 N O5 P S InChI=1S/C3H8NO5PS/c4-2(3
    (5)6)1-11-10(7,8)9/h2H,1,
    4H2,(H,5,6)(H2,7,8,9)/t2-
    /m0/s1;
    MNEMQJJMDDZXRO-REOHCLBHSA-N    		 N[C@@H](CS[P](O)(O)=O)C(O)=O; C(C(C(=O)O
    )N)SP(=O)(O)O; C([C@@H](C(=O)O)N)SP(=O)(
    O)O; N[CH](CS[P](O)(O)=O)C(O)=O; O=P(O)(
    O)SCC(C(=O)O)N    		 S-PHOSPHOCYSTEINE
    17405 CSQ 1 C18 H24 N5 O12 P S InChI=1S/C18H24N5O12PS/c1
    9-9-1-3-22(17(29)20-9)16-
    13(28)14(7(5-24)33-16)35-
    36(31,37)32-6-8-11(26)12(
    27)15(34-8)23-4-2-10(25)2
    1-18(23)30/h1-4,7-8,11-16
    ,24,26-28H,5-6H2,(H,31,37
    )(H2,19,20,29)(H,21,25,30
    )/t7-,8-,11-,12-,13-,14-,
    15-,16-,36-/m1/s1;
    VZQLNJPTHATNOF-ILIYZMILSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OC
    C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O; NC1=
    NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(
    =O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)
    NC4=O)[CH]2O; O=C1C=CN(C(=O)N1)C2OC(C(O)
    C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)
    C4O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O[P@@](=O)(OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S
    )O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C
    @@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O
    )[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
    17406 CSR
    DB03352    		 0 C3 H8 As N O5 S InChI=1S/C3H8AsNO5S/c5-2(
    3(6)7)1-11-4(8,9)10/h2H,1
    ,5H2,(H,6,7)(H2,8,9,10)/t
    2-/m0/s1;
    XSWAJYRRDHPZDP-REOHCLBHSA-N    		 N[C@@H](CS[As](O)(O)=O)C(O)=O; O=C(O)C(N
    )CS[As](=O)(O)O; N[CH](CS[As](O)(O)=O)C(
    O)=O; C([C@@H](C(=O)O)N)S[As](=O)(O)O; C
    (C(C(=O)O)N)S[As](=O)(O)O    		 S-ARSONOCYSTEINE
    17407 CSS
    DB02761    		 3 C3 H7 N O2 S2 InChI=1S/C3H7NO2S2/c4-2(1
    -8-7)3(5)6/h2,7H,1,4H2,(H
    ,5,6)/t2-/m0/s1;
    XBKONSCREBSMCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)SS; N[CH](CSS)C(O)=O; N[C@@
    H](CSS)C(O)=O; C([C@@H](C(=O)O)N)SS; O=C
    (O)C(N)CSS    		 S-MERCAPTOCYSTEINE
    17408 CSU
    CHEMBL457665
    DB04370
    ZINC000003995568    		 0 C3 H7 N O5 S2 InChI=1S/C3H7NO5S2/c4-2(3
    (5)6)1-10-11(7,8)9/h2H,1,
    4H2,(H,5,6)(H,7,8,9)/t2-/
    m0/s1;
    NOKPBJYHPHHWAN-REOHCLBHSA-N    		 N[C@@H](CS[S](O)(=O)=O)C(O)=O; O=S(=O)(O
    )SCC(C(=O)O)N; C(C(C(=O)O)N)SS(=O)(=O)O;
    C([C@@H](C(=O)O)N)SS(=O)(=O)O; N[CH](CS
    [S](O)(=O)=O)C(O)=O    		 CYSTEINE-S-SULFONIC ACID
    17409 CSV 1 C18 H24 N5 O12 P S InChI=1S/C18H24N5O12PS/c1
    9-9-1-3-22(17(29)20-9)16-
    13(28)14(7(5-24)33-16)35-
    36(31,37)32-6-8-11(26)12(
    27)15(34-8)23-4-2-10(25)2
    1-18(23)30/h1-4,7-8,11-16
    ,24,26-28H,5-6H2,(H,31,37
    )(H2,19,20,29)(H,21,25,30
    )/t7-,8-,11-,12-,13-,14-,
    15-,16-,36+/m1/s1;
    VZQLNJPTHATNOF-OXIRAOGTSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H]
    (O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@
    H]3O)N4C=CC(=O)NC4=O)[C@H]2O; C1=CN(C(=O
    )N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3
    )N4C=CC(=O)NC4=O)O)O)S)O; C1=CN(C(=O)N=C
    1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@]
    (=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=
    CC(=O)NC4=O)O)O)S)O; NC1=NC(=O)N(C=C1)[C
    H]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]
    ([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O; O
    =C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)O
    C4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
    17410 CSW 0 C3 H7 N O4 S InChI=1S/C3H7NO4S/c4-2(3(
    5)6)1-9(7)8/h2H,1,4H2,(H,
    5,6)(H,7,8)/t2-/m0/s1;
    ADVPTQAUNPRNPO-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)S(=O)O; O=C(O)C(N)CS(=
    O)O; N[C@@H](C[S](O)=O)C(O)=O; C(C(C(=O)
    O)N)S(=O)O; N[CH](C[S](O)=O)C(O)=O    		 CYSTEINE-S-DIOXIDE;
    CYSTEINE SULFINIC ACID
    17411 CSX
    DB03382    		 2 C3 H7 N O3 S InChI=1S/C3H7NO3S/c4-2(1-
    8-7)3(5)6/h2,8H,1,4H2,(H,
    5,6)/t2-/m0/s1;
    BHLMCOCHAVMHLD-REOHCLBHSA-N    		 N[CH](C[SH]=O)C(O)=O; C(C(C(=O)O)N)S=O;
    N[C@@H](C[S@@H]=O)C(O)=O; C([C@@H](C(=O)
    O)N)[S@H]=O; O=C(O)C(N)CS=O    		 S-OXY CYSTEINE
    17412 CSY 0 C14 H15 N3 O5 InChI=1S/C14H15N3O5/c15-1
    0(7-18)13-16-11(14(22)17(
    13)6-12(20)21)5-8-1-3-9(1
    9)4-2-8/h1-5,10,18-19H,6-
    7,15H2,(H,20,21)/b11-5-/t
    10-/m0/s1;
    XSUILVORURXWDH-QIMWGGGBSA-N    		 c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)
    CC(=O)O)O; O=C1C(\N=C(N1CC(=O)O)C(N)CO)=
    C\c2ccc(O)cc2; N[C@@H](CO)C1=N\C(=C/c2cc
    c(O)cc2)C(=O)N1CC(O)=O; c1cc(ccc1C=C2C(=
    O)N(C(=N2)C(CO)N)CC(=O)O)O; N[CH](CO)C1=
    NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 [(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    CHROMOPHORE (SER-TYR-GLY)
    17413 CSZ
    DB03049    		 0 C3 H7 N O2 S Se InChI=1S/C3H7NO2SSe/c4-2(
    1-7-8)3(5)6/h2,8H,1,4H2,(
    H,5,6)/t2-/m0/s1;
    KRUPEGHZMWTFPP-REOHCLBHSA-N    		 N[C@@H](CS[SeH])C(O)=O; C(C(C(=O)O)N)S[S
    eH]; N[CH](CS[SeH])C(O)=O; C([C@@H](C(=O
    )O)N)S[SeH]; O=C(O)C(N)CS[SeH]    		 S-SELANYL CYSTEINE
    17414 CT0
    CHEMBL1092824
    DB07591
    ZINC000002912211    		 2 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c14-
    8(12-7-3-1-2-4-7)9(15)13-
    10-11-5-6-16-10/h5-7H,1-4
    H2,(H,12,14)(H,11,13,15);
    BJHPYHUDDCVBNG-UHFFFAOYSA-N    		 O=C(C(=O)NC1CCCC1)Nc2nccs2; O=C(NC1CCCC1
    )C(=O)Nc2sccn2; c1csc(n1)NC(=O)C(=O)NC2C
    CCC2    		 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
    17415 CT1
    CHEMBL113948
    DB07592
    ZINC000027083677    		 1 C18 H27 N O3 InChI=1S/C18H27NO3/c1-4-5
    -11-16(13-20)19-18(21)22-
    17(14(2)3)12-15-9-7-6-8-1
    0-15/h6-10,13-14,16-17H,4
    -5,11-12H2,1-3H3,(H,19,21
    )/t16-,17+/m0/s1;
    ZLZXUNHJWVLGTE-DLBZAZTESA-N    		 CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
    ; O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC; CC
    CCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C; CCCC[C
    @@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C; C
    CCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=
    O    		 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
    17416 CT2
    CHEMBL117658
    DB07593
    ZINC000027091140    		 1 C19 H27 N O3 InChI=1S/C19H27NO3/c1-2-3
    -11-17(15-21)20-18(22)23-
    19(12-7-8-13-19)14-16-9-5
    -4-6-10-16/h4-6,9-10,15,1
    7H,2-3,7-8,11-14H2,1H3,(H
    ,20,22)/t17-/m0/s1;
    ONABDOMWRCXLPX-KRWDZBQOSA-N    		 CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O;
    O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC; CCC
    CC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC[C
    @@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC
    [C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O    		 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
    17417 CT3 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16-,17+,18+/m1/s1;
    FYGDTMLNYKFZSV-CSHPIKHBSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](
    O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C
    @@H]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@
    H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2
    O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)
    O)O)CO)CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO
    )C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[
    CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[C
    H](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](
    O)[CH]1O    		 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose;
    Beta-CELLOTRIOSE
    17418 CT4
    CHEMBL259727
    ZINC000013827936    		 20 C6 H8 Cl N5 O2 S InChI=1S/C6H8ClN5O2S/c1-8
    -6(11-12(13)14)10-3-4-2-9
    -5(7)15-4/h2H,3H2,1H3,(H2
    ,8,10,11);
    PGOOBECODWQEAB-UHFFFAOYSA-N    		 CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl; CNC
    (/NCc1sc(Cl)nc1)=N\[N+]([O-])=O; CNC(NCc
    1sc(Cl)nc1)=N[N+]([O-])=O; CNC(=N[N+](=O
    )[O-])NCc1cnc(s1)Cl; Clc1ncc(s1)CN/C(=N/
    [N+]([O-])=O)NC    		 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
    17419 CT5
    CHEMBL399530
    DB07594
    ZINC000008536348    		 3 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-3-
    12-8-14(16(24)10-15(12)23
    )20-19(11(2)21-22-20)13-4
    -5-17-18(9-13)26-7-6-25-1
    7/h4-5,8-10,23-24H,3,6-7H
    2,1-2H3,(H,21,22);
    OWPMENVYXDJDOW-UHFFFAOYSA-N    		 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c
    3)OCCO4; CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3
    ccc4OCCOc4c3; O1c2c(OCC1)cc(cc2)c4c(c3cc
    (c(O)cc3O)CC)nnc4C    		 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
    17420 CT6
    DB07595
    ZINC000016052798    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    5-3-1-2-14(10-15)16-11-18
    (24-17(23-16)6-9-22-24)21
    -12-13-4-7-20-8-5-13/h1-1
    1H,12H2,(H,21,22,23)/p+1;
    WSIQKQLAGWVKSL-UHFFFAOYSA-O    		 c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc
    4; Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
    ; Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc
    3)c4    		 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE
    17421 CT7
    DB02963    		 1 C13 H11 Cl N4 O2 S InChI=1S/C13H11ClN4O2S/c1
    -21(19,20)10-4-2-9(3-5-10
    )16-13-8-11(14)17-12-6-7-
    15-18(12)13/h2-8,16H,1H3;
    LVNXHNRYPADEAD-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C;
    CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl;
    C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1    		 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
    17422 CT8
    DB04669
    ZINC000012504458    		 1 C17 H14 Br N6 InChI=1S/C17H13BrN6/c18-1
    4-3-1-2-13(8-14)15-9-16(2
    4-17(23-15)21-11-22-24)20
    -10-12-4-6-19-7-5-12/h1-9
    ,11H,10H2,(H,20,21,22,23)
    /p+1;
    YWBFPKPWMSWWEA-UHFFFAOYSA-O    		 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc
    4ccncc4; Brc1cccc(c1)c2cc(NCc3ccncc3)[n+
    ]4[nH]cnc4n2; Brc4cccc(c1nc3ncn[n+]3c(c1
    )NCc2ccncc2)c4    		 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE;
    TRIAZOLOPYRIMIDINE
    17423 CT9
    CHEMBL361348
    DB01888    		 1 C23 H33 N7 O2 S InChI=1S/C23H33N7O2S/c1-1
    5(2)20-14-25-30-22(27-18-
    9-11-19(12-10-18)33(31,32
    )29(3)4)13-21(28-23(20)30
    )26-17-7-5-16(24)6-8-17/h
    9-17,27H,5-8,24H2,1-4H3,(
    H,26,28)/t16-,17-;
    MDIWBYRNTPTYQI-QAQDUYKDSA-N    		 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C
    )cc(N[C@H]4CC[C@H](N)CC4)nc12; O=S(=O)(N
    (C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC
    4CCC(N)CC4; CC(C)c1cnn2c(Nc3ccc(cc3)[S](
    =O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12;
    CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)
    N(C)C)NC4CCC(CC4)N    		 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
    17424 CTA
    CHEMBL342672
    DB04269
    ZINC000027439086    		 1 C36 H45 N9 O8 InChI=1S/C36H45N9O8/c37-3
    6(38)39-16-4-8-26-31(49)3
    4(52)44-27(19-22-6-2-1-3-
    7-22)32(50)42-24(18-23-10
    -13-25(47)14-11-23)12-15-
    30(48)40-20-28(41-21-46)3
    5(53)45-17-5-9-29(45)33(5
    1)43-26/h1-3,6-7,10-15,21
    ,24,26-29,47H,4-5,8-9,16-
    20H2,(H,40,48)(H,41,46)(H
    ,42,50)(H,43,51)(H,44,52)
    (H4,37,38,39)/b15-12+/t24
    -,26+,27-,28+,29+/m1/s1;
    CDWXSPKJKIUEQF-BIXWYCRZSA-N    		 c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O)
    NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=
    O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O;
    NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]
    (CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](
    Cc4ccccc4)NC(=O)C1=O)NC=O; NC(=N)NCCC[C@
    @H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)
    \C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4
    ccccc4)NC(=O)C1=O)NC=O; O=C1N4C(C(=O)NC(
    C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc
    2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
    ; c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)
    N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)N
    C=O)Cc4ccc(cc4)O    		 CYCLOTHEONAMIDE A
    17425 CTB
    CHEMBL320049
    DB02094    		 2 C7 H10 B N O3 S InChI=1S/C7H10BNO3S/c10-7
    (9-5-8(11)12)4-6-2-1-3-13
    -6/h1-3,11-12H,4-5H2,(H,9
    ,10);
    VXAPSUDMBNWYNC-UHFFFAOYSA-N    		 O=C(NCB(O)O)Cc1sccc1; B(CNC(=O)Cc1cccs1)
    (O)O; OB(O)CNC(=O)Cc1sccc1    		 N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
    17426 CTC
    CHEMBL404520
    DB09093
    ZINC000019701769    		 10 C22 H23 Cl N2 O8 InChI=1S/C22H23ClN2O8/c1-
    21(32)7-6-8-15(25(2)3)17(
    28)13(20(24)31)19(30)22(8
    ,33)18(29)11(7)16(27)12-1
    0(26)5-4-9(23)14(12)21/h4
    -5,7-8,15,26,28-29,32-33H
    ,6H2,1-3H3,(H2,24,31)/t7-
    ,8-,15-,21-,22-/m0/s1;
    CYDMQBQPVICBEU-XRNKAMNCSA-N    		 C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](
    C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)
    C)O)O)O)Cl)O; Clc1c4c(c(O)cc1)C(=O)C3=C(
    O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C
    (=O)N; CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31
    )C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O;
    CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)
    C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[
    C@@]3(C)O; CN(C)[CH]1[CH]2C[CH]3C(=C(O)[
    C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(
    Cl)c4[C]3(C)O    		 7-CHLOROTETRACYCLINE
    17427 CTD
    CHEMBL1231969
    DB04385
    ZINC000006091564    		 1 C10 H14 N2 O5 InChI=1S/C10H14N2O5/c11-5
    -1-2-12(7(14)3-5)10-9(16)
    8(15)6(4-13)17-10/h1-3,6,
    8-10,13,15-16H,4,11H2/t6-
    ,8-,9-,10-/m1/s1;
    OGADSZTVCUXSOK-PEBGCTIMSA-N    		 C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O; NC1=
    CC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[
    C@H]2O; C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O)O; NC1=CC(=O)N(C=C1)[
    CH]2O[CH](CO)[CH](O)[CH]2O; O=C1C=C(N)C=
    CN1C2OC(C(O)C2O)CO    		 3-DEAZACYTIDINE
    17428 CTE
    ZINC000013386795    		 3 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -8-3-1-2-7-6(5-14-10(7)8)
    4-9(13)11(15)16/h1-3,5,9,
    14H,4,13H2,(H,15,16)/t9-/
    m0/s1;
    DMQFGLHRDFQKNR-VIFPVBQESA-N    		 c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N;
    N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1
    cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](C
    c1c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)C
    c2c1cccc(Cl)c1nc2    		 7-CHLOROTRYPTOPHAN
    17429 CTF
    CHEMBL408967
    DB07596
    ZINC000029135869    		 1 C21 H28 N2 O4 S InChI=1S/C21H28N2O4S/c1-2
    1-9-7-15-16(18(21)6-4-14(
    21)8-10-22)5-3-13-11-20(2
    7-28(23,24)25)19(26-2)12-
    17(13)15/h11-12,14-16,18H
    ,3-9H2,1-2H3,(H2,23,24,25
    )/t14-,15+,16-,18+,21-/m1
    /s1;
    NTSPHKOMJMBWOU-NNKXXINSSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#N)OS(=O)(
    =O)N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@
    H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC;
    COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC
    c2cc1O[S](N)(=O)=O)CC#N; O=S(=O)(Oc1cc3c
    (cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N; COc1
    cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3
    CCc2cc1O[S](N)(=O)=O)CC#N    		 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate;
    2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy
    17430 CTG 0 C10 H17 N2 O10 P InChI=1S/C10H17N2O10P/c1-
    10(17)7(14)11-9(16)12(8(1
    0)15)6-2-4(13)5(22-6)3-21
    -23(18,19)20/h4-6,8,13,15
    ,17H,2-3H2,1H3,(H,11,14,1
    6)(H2,18,19,20)/t4-,5+,6+
    ,8-,10-/m0/s1;
    QWAYKDYQHLTLIL-LFOMBHIWSA-N    		 C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O)O; C[C]1(O)[CH
    ](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
    )C(=O)NC1=O; O=C1N(C(O)C(O)(C(=O)N1)C)C2
    OC(C(O)C2)COP(=O)(O)O; C[C@@]1(O)[C@H](O
    )N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1(C(N(C(=O)NC1=O)C2CC(C(
    O2)COP(=O)(O)O)O)O)O    		 (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE
    17431 CTH 0 C4 H8 Cl N O3 InChI=1S/C4H8ClNO3/c5-1-2
    (7)3(6)4(8)9/h2-3,7H,1,6H
    2,(H,8,9)/t2-,3+/m1/s1;
    CETUIFTXYGHITB-GBXIJSLDSA-N    		 O=C(O)C(N)C(O)CCl; N[CH]([CH](O)CCl)C(O)
    =O; N[C@@H]([C@H](O)CCl)C(O)=O; C(C(C(C(
    =O)O)N)O)Cl; C([C@H]([C@@H](C(=O)O)N)O)C
    l    		 4-CHLOROTHREONINE
    17432 CTI
    CHEMBL13045
    DB17024
    ZINC000003872044    		 7 C21 H18 N O4 InChI=1S/C21H18NO4/c1-22-
    10-16-13(6-7-17(23-2)21(1
    6)24-3)14-5-4-12-8-18-19(
    26-11-25-18)9-15(12)20(14
    )22/h4-10H,11H2,1-3H3/q+1;
    LLEJIEBFSOEYIV-UHFFFAOYSA-N    		 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1O
    C; O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c
    (OC)c(OC)cc5; C[n+]1cc2c(ccc(c2OC)OC)c3c
    1c4cc5c(cc4cc3)OCO5    		 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
    chelerythrine
    17433 CTJ
    ZINC000103537446    		 10 C22 H25 N6 O7 S2 InChI=1S/C22H24N6O7S2/c1-
    22(2,20(33)34)35-27-16(14
    -11-37-21(23)25-14)17(30)
    24-13(9-29)18-26-15(19(31
    )32)12(10-36-18)8-28-6-4-
    3-5-7-28/h3-7,9,11,13,18,
    26H,8,10H2,1-2H3,(H4-,23,
    24,25,30,31,32,33,34)/p+1
    /b27-16-/t13-,18-/m1/s1;
    BJJNSFSVDFPVPL-QNLDICNMSA-O    		 CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1
    )C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O;
    CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O
    )C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O; CC(C)(
    C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=
    O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O;
    CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=
    C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O
    )=O; O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C
    =O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C    		 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
    17434 CTK 1 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c1-17
    (15,16)12-5-4-11-8-6-7(9(
    13)14)2-3-10-8/h2-3,6,12H
    ,4-5H2,1H3,(H,10,11)(H,13
    ,14);
    ALTOEXIXSCQSCE-UHFFFAOYSA-N    		 CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O; C[S](=O)
    (=O)NCCNc1cc(ccn1)C(O)=O    		 2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
    17435 CTL
    CHEMBL46085
    DB07597
    ZINC000008699421    		 2 C10 H13 N O InChI=1S/C10H13NO/c11-9-6
    -5-7-3-1-2-4-8(7)10(9)12/
    h1-4,9-10,12H,5-6,11H2/t9
    -,10+/m0/s1;
    IIMSEFZOOYSTDO-VHSXEESVSA-N    		 N[CH]1CCc2ccccc2[CH]1O; c1ccc2c(c1)CCC(C
    2O)N; c1ccc2c(c1)CC[C@@H]([C@@H]2O)N; N[
    C@H]1CCc2ccccc2[C@H]1O; OC2c1ccccc1CCC2N    		 CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL;
    CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE;
    CIS-(1R,2S)-2-AMINO-1-TETRALOL
    17436 CTM
    ZINC000003947979    		 2 C22 H22 Cl N O4 S InChI=1S/C22H22ClNO4S/c1-
    3-27-20(22(25)26)11-16-6-
    9-19(10-14(16)2)28-12-18-
    13-29-21(24-18)15-4-7-17(
    23)8-5-15/h4-10,13,20H,3,
    11-12H2,1-2H3,(H,25,26)/t
    20-/m0/s1;
    OTUKSARQRIIQDU-FQEVSTJZSA-N    		 CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3
    )cc1C)C(O)=O; O=C(O)C(OCC)Cc3c(cc(OCc1nc
    (sc1)c2ccc(Cl)cc2)cc3)C; CCO[C@@H](Cc1cc
    c(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O; C
    CO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc
    1C)C(O)=O; CCOC(Cc1ccc(cc1C)OCc2csc(n2)c
    3ccc(cc3)Cl)C(=O)O    		 (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid;
    3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid
    17437 CTN
    CHEMBL95606
    DB02097
    ZINC000002583632    		 84 C9 H13 N3 O5 InChI=1S/C9H13N3O5/c10-5-
    1-2-12(9(16)11-5)8-7(15)6
    (14)4(3-13)17-8/h1-2,4,6-
    8,13-15H,3H2,(H2,10,11,16
    )/t4-,6-,7-,8-/m1/s1;
    UHDGCWIWMRVCDJ-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C
    H]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO)O)O; NC1=NC(=O)N(C=C1)[C@
    @H]2O[C@H](CO)[C@@H](O)[C@H]2O; O=C1N=C(
    N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)O    		 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE;
    CYTIDINE
    17438 CTO 0 C24 H41 N3 O16 InChI=1S/C24H41N3O16/c1-7
    (31)25-13-18(36)20(11(5-2
    9)39-22(13)38)42-24-15(27
    -9(3)33)19(37)21(12(6-30)
    41-24)43-23-14(26-8(2)32)
    17(35)16(34)10(4-28)40-23
    /h10-24,28-30,34-38H,4-6H
    2,1-3H3,(H,25,31)(H,26,32
    )(H,27,33)/t10-,11-,12-,1
    3-,14-,15-,16-,17-,18-,19
    -,20-,21-,22-,23+,24+/m1/
    s1;
    WZZVUHWLNMNWLW-VFCSDQTKSA-N    		 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[
    C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)
    [C@H]2NC(C)=O)[C@@H]1O; CC(=O)N[C@@H]1[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[C@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O
    )NC(=O)C)O; O=C(NC3C(O)C(O)C(OC3OC2C(OC(
    OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O
    )CO)CO)C; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[C
    H](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(
    C)=O)[CH]1O; CC(=O)NC1C(C(C(OC1O)CO)OC2C
    (C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)
    C)O)NC(=O)C)O    		 TRIACETYLCHITOTRIOSE;
    CHITOTRIOSE
    17439 CTP
    CHEMBL223533
    DB02431
    ZINC000003861746    		 711 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H2,1
    0,11,15)(H2,16,17,18)/t4-
    ,6-,7-,8-/m1/s1;
    PCDQPRRSZKQHHS-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)O; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH](O)[CH]2O; O=P(O)(O)OP
    (=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1
    )C(O)C2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H]
    (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]2O    		 CYTIDINE-5'-TRIPHOSPHATE
    17440 CTQ 1 C102 H190 N2 O32 P2 InChI=1S/C102H190N2O32P2/
    c1-7-13-19-25-31-37-38-44
    -50-56-62-68-88(113)129-8
    0(66-60-54-48-42-35-29-23
    -17-11-5)72-90(115)133-98
    -92(104-86(111)71-79(65-5
    9-53-47-41-34-28-22-16-10
    -4)128-87(112)67-61-55-49
    -43-36-30-24-18-12-6)99(1
    31-84(96(98)135-137(120,1
    21)122)76-127-102(101(118
    )119)73-81(108)93(116)95(
    134-102)82(109)74-105)126
    -75-83-94(117)97(132-89(1
    14)70-78(107)64-58-52-46-
    40-33-27-21-15-9-3)91(100
    (130-83)136-138(123,124)1
    25)103-85(110)69-77(106)6
    3-57-51-45-39-32-26-20-14
    -8-2/h77-84,91-100,105-10
    9,116-117H,7-76H2,1-6H3,(
    H,103,110)(H,104,111)(H,1
    18,119)(H2,120,121,122)(H
    2,123,124,125)/t77-,78-,7
    9-,80+,81-,82-,83-,84-,91
    +,92-,93+,94+,95+,96-,97-
    ,98+,99+,100+,102-/m1/s1;
    AZXYYZACAOTCLK-SRFXZGGDSA-N    		 CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC
    (=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(
    =O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@@H](O2
    )[C@@H](CO)O)O)O)C(=O)O)OC[C@@H]3[C@@H](
    [C@@H]([C@@H]([C@@H](O3)OP(=O)(O)O)NC(=O
    )C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCC
    CCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O
    C(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC(=O)O[C@
    @H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(=
    O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)
    [C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@
    H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(
    =O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](C
    O[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH
    ]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCC
    CCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)
    [CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=
    O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]
    3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=
    O)[CH]1O[P](O)(O)=O; CCCCCCCCCCCCCC(=O)O
    C(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O
    )O)COC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)OCC3
    C(C(C(C(O3)OP(=O)(O)O)NC(=O)CC(CCCCCCCCC
    CC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(C
    CCCCCCCCCC)OC(=O)CCCCCCCCCCC    		 (2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    17441 CTR 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16+,17+,18+/m1/s1;
    FYGDTMLNYKFZSV-RZDZXANRSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](
    O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[
    C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC
    2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(C(C
    (C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)
    CO)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@
    H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]
    ([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]
    3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](
    O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[
    CH]1O    		 CELLOTRIOSE;
    Dextrin
    17442 CTS
    CHEMBL311226
    DB01816
    ZINC000003775177    		 13 C8 H15 N O4 InChI=1S/C8H15NO4/c10-4-1
    -2-9-3-5(11)7(12)8(13)6(4
    )9/h4-8,10-13H,1-3H2/t4-,
    5-,6+,7+,8+/m0/s1;
    JDVVGAQPNNXQDW-TVNFTVLESA-N    		 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@
    @H]12; C1CN2CC(C(C(C2C1O)O)O)O; C1C[N@]2
    C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
    ; O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
    ; OC1CCN2C1C(O)C(O)C(O)C2    		 CASTANOSPERMINE;
    (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
    17443 CTT 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    5-9(29)10(30)15(35)22(40-
    5)44-19-7(3-27)42-24(17(3
    7)12(19)32)45-20-8(4-28)4
    1-23(16(36)13(20)33)43-18
    -6(2-26)39-21(38)14(34)11
    (18)31/h5-38H,1-4H2/t5-,6
    -,7-,8-,9-,10+,11-,12-,13
    -,14-,15-,16-,17-,18-,19-
    ,20-,21-,22+,23+,24+/m1/s
    1;
    LUEWUZLMQUOBSB-HGDSAIHNSA-N    		 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O
    1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[
    C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO
    )CO)CO)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]
    3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@
    H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[
    C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O
    [CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[
    CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)
    [CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH
    ]1O    		 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose;
    CELLOTETRAOSE
    17444 CTU
    CHEMBL4570541    		 2 C29 H22 Cl F N4 O3 InChI=1S/C29H22ClFN4O3/c1
    -15(27-33-29(36)38-34-27)
    25-20-8-4-16(11-18(20)14-
    37-24-13-19(31)7-9-21(24)
    25)12-23-26(17-5-6-17)32-
    28-22(30)3-2-10-35(23)28/
    h2-4,7-11,13,17H,5-6,12,1
    4H2,1H3,(H,33,34,36)/b25-
    15+;
    YMJQPWIALYBIJM-MFKUBSTISA-N    		 CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5
    nc4C6CC6)cc3COc7cc(F)ccc27; CC(/C1=NOC(=
    O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)c
    c3COc7cc(F)ccc\27; CC(=C1c2ccc(cc2COc3c1
    ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(
    =O)N7; C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)
    Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7    		 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
    17445 CTV
    CHEMBL3188973
    ZINC000005290886    		 1 C10 H15 N InChI=1S/C10H15N/c1-9(2)5
    -4-6-10(3)7-8-11/h5,7H,4,
    6H2,1-3H3/b10-7-;
    HLCSDJLATUNSSI-YFHOEESVSA-N    		 CC(=CCC/C(=C\C#N)/C)C; CC(=CCCC(=CC#N)C)
    C; CC(C)=CCCC(C)=CC#N; N#C\C=C(/CC/C=C(/
    C)C)C; CC(C)=CCC\C(C)=C/C#N    		 (2Z)-3,7-dimethylocta-2,6-dienenitrile;
    citralva
    17446 CTW
    CHEMBL3427434
    ZINC000221477948    		 1 C22 H29 F N3 O13 P InChI=1S/C22H29FN3O13P/c2
    3-13-5-3-12(4-6-13)19(30)
    25-15(21(33)34)7-9-17(27)
    24-14(20(31)32)2-1-11-39-
    40(37,38)26-16(22(35)36)8
    -10-18(28)29/h3-6,14-16H,
    1-2,7-11H2,(H,24,27)(H,25
    ,30)(H,28,29)(H,31,32)(H,
    33,34)(H,35,36)(H2,26,37,
    38)/t14-,15-,16-/m0/s1;
    RHOKGKWGPOEIFI-JYJNAYRXSA-N    		 OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O
    )CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O
    )C(O)=O; OC(=O)CC[CH](N[P](O)(=O)OCCC[CH
    ](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)
    C(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O)N
    C(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)
    C(=O)O)F; O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(
    =O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=
    O)O; c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H
    ](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(
    =O)O)C(=O)O)F    		 N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
    17447 CTX
    CHEMBL83
    DB00675
    ZINC000001530689    		 11 C26 H29 N O InChI=1S/C26H29NO/c1-4-25
    (21-11-7-5-8-12-21)26(22-
    13-9-6-10-14-22)23-15-17-
    24(18-16-23)28-20-19-27(2
    )3/h5-18H,4,19-20H2,1-3H3
    /b26-25-;
    NKANXQFJJICGDU-QPLCGJKRSA-N    		 CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c
    3ccccc3; O(c1ccc(cc1)/C(c2ccccc2)=C(\c3c
    cccc3)CC)CCN(C)C; CC/C(c1ccccc1)=C(c2ccc
    cc2)/c3ccc(OCCN(C)C)cc3; CCC(c1ccccc1)=C
    (c2ccccc2)c3ccc(OCCN(C)C)cc3; CCC(=C(c1c
    cccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3    		 (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE;
    TRANS FORM OF TAMOXIFEN
    17448 CTY
    CHEMBL1741
    DB01211
    ZINC000085534098    		 4 C38 H69 N O13 InChI=1S/C38H69NO13/c1-15
    -26-38(10,45)31(42)21(4)2
    8(40)19(2)17-37(9,47-14)3
    3(52-35-29(41)25(39(11)12
    )16-20(3)48-35)22(5)30(23
    (6)34(44)50-26)51-27-18-3
    6(8,46-13)32(43)24(7)49-2
    7/h19-27,29-33,35,41-43,4
    5H,15-18H2,1-14H3/t19-,20
    -,21+,22+,23-,24+,25+,26-
    ,27+,29-,30+,31-,32+,33-,
    35+,36-,37-,38-/m1/s1;
    AGOYDEPGAOXOCK-KCBOHYOISA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H
    ](O)[C@]1(C)O)OC; CC[C@@H]1[C@@]([C@@H](
    [C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C
    @@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]
    ([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@
    H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O;
    CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(
    OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[
    CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)
    C(=O)[CH](C)[CH](O)[C]1(C)O)OC; CCC1C(C(
    C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(
    O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C
    )OC)C)C)O)(C)O; O=C3OC(CC)C(O)(C)C(O)C(C
    (=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)
    C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C    		 CLARITHROMYCIN
    17449 CTZ
    DB02194
    ZINC000038664782    		 2 C26 H21 N3 O4 InChI=1S/C26H21N3O4/c30-2
    0-10-6-18(7-11-20)15-26(3
    3)25(32)29-16-23(19-8-12-
    21(31)13-9-19)27-22(24(29
    )28-26)14-17-4-2-1-3-5-17
    /h1-13,16,30-31,33H,14-15
    H2/t26-/m0/s1;
    ULLMMKZQNNBLRN-SANMLTNESA-N    		 c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(
    cc4)O)O)c5ccc(cc5)O; c1ccc(cc1)CC2=NC(=C
    N3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)O)c5ccc(c
    c5)O; Oc1ccc(C[C]2(O)N=C3N(C=C(N=C3Cc4cc
    ccc4)c5ccc(O)cc5)C2=O)cc1; Oc1ccc(C[C@@]
    2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)
    C2=O)cc1; O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(
    O)cc2)Cc4ccccc4)c5ccc(O)cc5    		 C2-HYDROXY-COELENTERAZINE;
    8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
    17450 CU
    DB14552    		 6928 Cu InChI=1S/Cu/q+2;
    JPVYNHNXODAKFH-UHFFFAOYSA-N    		 [Cu+2]; [Cu++] COPPER (II) ION
    17451 CU0 1 C5 H12 O10 P2 InChI=1S/C5H12O10P2/c6-3-
    1-13-4(5(3)7)2-14-17(11,1
    2)15-16(8,9)10/h3-7H,1-2H
    2,(H,11,12)(H2,8,9,10)/t3
    -,4+,5-/m0/s1;
    HNPYBPXXPMVWIY-LMVFSUKVSA-N    		 O[C@H]1CO[C@H](CO[P](O)(=O)O[P](O)(O)=O)
    [C@H]1O; C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O
    )O)O; C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O
    )OP(=O)(O)O)O)O; O[CH]1CO[CH](CO[P](O)(=
    O)O[P](O)(O)=O)[CH]1O    		 [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    17452 CU1 861 Cu InChI=1S/Cu/q+1;
    VMQMZMRVKUZKQL-UHFFFAOYSA-N    		 [Cu+] COPPER (I) ION
    17453 CU3 0 Cu InChI=1S/Cu/q+3;
    XYNZKHQSHVOGHB-UHFFFAOYSA-N    		 [Cu+3] COPPER (III) ION
    17454 CU4 8 C24 H17 F N4 O3 S InChI=1S/C24H17FN4O3S/c1-
    33(31,32)21-11-7-17(8-12-
    21)23-22(24(30)27-19-4-2-
    3-18(25)13-19)15-29(28-23
    )20-9-5-16(14-26)6-10-20/
    h2-13,15H,1H3,(H,27,30);
    ZUWUBCCXJATTTE-UHFFFAOYSA-N    		 CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=
    O)Nc4cc(ccc4)F)(=O)=O; CS(=O)(=O)c1ccc(c
    c1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(
    c4)F; C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O
    )Nc3cccc(F)c3)c4ccc(cc4)C#N    		 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
    17455 CU5
    ZINC000014807112    		 2 C16 H14 O5 InChI=1S/C16H14O5/c1-20-1
    5-12(19)7-10(17)14-11(18)
    8-13(21-16(14)15)9-5-3-2-
    4-6-9/h2-7,13,17,19H,8H2,
    1H3/t13-/m0/s1;
    FKAOWOSRYSMEBS-ZDUSSCGKSA-N    		 COc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)O; COc1
    c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3; COc
    1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O; CO
    c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3    		 S-Dihydrowogonin
    17456 CU6 2 C26 H36 Cu N6 O4 S InChI=1S/C26H36N6O2S.Cu.2
    H2O/c33-24(10-2-1-9-23-25
    -22(19-35-23)30-26(34)31-
    25)29-15-18-32(16-11-20-7
    -3-5-13-27-20)17-12-21-8-
    4-6-14-28-21;;;/h3-8,13-1
    4,22-23,25H,1-2,9-12,15-1
    9H2,(H,29,33)(H2,30,31,34
    );;2*1H2/q;+2;;/p-2/t22-,
    23-,25-;;;/m0.../s1;
    PYLITGZJEGACDE-GPELIKAGSA-L    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)([O])[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O
    )N6; O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)
    N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[
    N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)
    ([O])[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](
    CS5)NC(=O)N6; O.O.[Cu].O=C(CCCC[C@@H]1SC
    [C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CC
    c4ccccn4    		 [CuII(biot-et-dpea)]2+
    17457 CU7 7 C6 H15 O8 P InChI=1S/C6H15O8P/c7-1-5(
    9)3-13-15(11,12)14-4-6(10
    )2-8/h5-10H,1-4H2,(H,11,1
    2)/t5-,6+;
    LLCSXHMJULHSJN-OLQVQODUSA-N    		 OC[C@H](O)CO[P](O)(=O)OC[C@H](O)CO; C(C(
    COP(OCC(CO)O)(O)=O)O)O; OC[CH](O)CO[P](O
    )(=O)OC[CH](O)CO; C(C(COP(=O)(O)OCC(CO)O
    )O)O; C([C@H](COP(=O)(O)OC[C@H](CO)O)O)O    		 (2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate
    17458 CU8
    CHEMBL4553089    		 4 C14 H12 N4 O InChI=1S/C14H12N4O/c1-9-3
    -2-4-10(7-9)12-5-6-16-14-
    11(13(15)19)8-17-18(12)14
    /h2-8H,1H3,(H2,15,19);
    HNKGGVGQAVODNJ-UHFFFAOYSA-N    		 Cc1cccc(c1)c2ccnc3n2ncc3C(=O)N; Cc1cccc(
    c1)c2ccnc3n2ncc3C(N)=O    		 7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    17459 CU9
    CHEMBL1259
    DB01336
    ZINC000004097448    		 16 C40 H48 N2 O6 InChI=1S/C40H48N2O6/c1-41
    (2)17-15-27-22-34(44-6)36
    -24-30(27)31(41)19-25-9-1
    2-29(13-10-25)47-40-38-28
    (23-37(45-7)39(40)46-8)16
    -18-42(3,4)32(38)20-26-11
    -14-33(43-5)35(21-26)48-3
    6/h9-14,21-24,31-32H,15-2
    0H2,1-8H3/q+2/t31-,32+/m0
    /s1;
    JFXBEKISTKFVAB-AJQTZOPKSA-N    		 COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(
    OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC
    [N+]6(C)C)cc5; C[N+]1(CCc2cc(c3cc2C1Cc4c
    cc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc
    (c(c7)O3)OC)(C)C)OC)C; O(c7ccc5cc7Oc1cc2
    c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3O
    C)CC[N+](C)(C)C4C5)cc6)(C)C)C; COc1ccc2C
    [CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc
    (C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc
    5; C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)
    Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c
    (c7)O3)OC)(C)C)OC)C    		 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium;
    metocurine
    17460 CUA 327 Cu2 InChI=1S/2Cu;
    ALKZAGKDWUSJED-UHFFFAOYSA-N    		 [Cu][Cu] DINUCLEAR COPPER ION
    17461 CUB 3 C5 H9 Cu Mo N O2 S InChI=1S/C5H9NOS.Cu.Mo.O/
    c1-2-3-4-6-5(7)8;;;/h2-4H
    2,1H3;;;/q-3;+2;+6;;
    KNSQHRMNQABPBN-UHFFFAOYSA-N    		 CCCCN([C@@]12O[Mo+4]1(=O)S2)[Cu+]; CCCCN
    (C12O[Mo+4]1(=O)S2)[Cu+]; CCCCN([Cu+])[C
    @@]12O[Mo+4]1(=O)S2; CCCCN([Cu+])[C]12O[
    Mo+4]1(=O)S2; [Cu+]N(CCCC)C12O[Mo+4]2(=O
    )S1    		 CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
    17462 CUC 0 C8 H15 N O2 InChI=1/C8H15NO2/c9-7(8(1
    0)11)6-4-2-1-3-5-6/h6-7H,
    1-5,9H2,(H,10,11)/t7-/m0/
    s1/f/h10H;
    WAMWSIDTKSNDCU-OXBADOFXDZ    		 C1CCC(CC1)[C@@H](C(=O)O)N; N[C@@H](C1CCC
    CC1)C(O)=O; N[CH](C1CCCCC1)C(O)=O; C1CCC
    (CC1)C(C(=O)O)N; O=C(O)C(N)C1CCCCC1    		 CYCLOHEXYLGLYCYL
    17463 CUD 0 C7 H10 N4 O3 InChI=1S/C7H10N4O3/c8-4(6
    (12)13)3-11-2-1-5(9)10-7(
    11)14/h1-2,4H,3,8H2,(H,12
    ,13)(H2,9,10,14)/t4-/m1/s
    1;
    XRUZZWBPZICCSB-SCSAIBSYSA-N    		 C1=CN(C(=O)N=C1N)CC(C(=O)O)N; N[C@H](CN1
    C=CC(=NC1=O)N)C(O)=O; O=C1N=C(C=CN1CC(C(
    =O)O)N)N; N[CH](CN1C=CC(=NC1=O)N)C(O)=O;
    C1=CN(C(=O)N=C1N)C[C@H](C(=O)O)N    		 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine
    17464 CUE
    CHEMBL30707
    ZINC000000001219    		 9 C15 H8 O5 InChI=1S/C15H8O5/c16-7-1-
    3-9-11(5-7)19-14-10-4-2-8
    (17)6-12(10)20-15(18)13(9
    )14/h1-6,16-17H;
    ZZIALNLLNHEQPJ-UHFFFAOYSA-N    		 Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1; c1c
    c2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O; O=C3O
    c4cc(O)ccc4c2oc1c(ccc(O)c1)c23    		 Coumestrol;
    3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
    17465 CUF 0 C34 H38 Cu F2 N4 O4 InChI=1S/C34H40F2N4O4.Cu/
    c35-29-21-31(37-23-25-7-9
    -27(19-33(25)41)43-17-15-
    39-11-3-1-4-12-39)32(22-3
    0(29)36)38-24-26-8-10-28(
    20-34(26)42)44-18-16-40-1
    3-5-2-6-14-40;/h7-10,19-2
    4,41-42H,1-6,11-18H2;/q;+
    2/p-2/b37-23+,38-24+;;
    AXRKNIOXRLONLO-OHUAMDITSA-L    		 Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1
    )ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F; Fc1c
    c2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7
    cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F; c1cc2c(c
    c1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[
    N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F    		 [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II);
    N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)
    17466 CUG 1 C14 H17 N5 O7 S2 InChI=1S/C14H17N5O7S2/c1-
    26-19-8(6-4-28-14(15)16-6
    )10(21)17-9(13(24)25)11-1
    8-7(12(22)23)5(2-20)3-27-
    11/h4,9,11,18,20H,2-3H2,1
    H3,(H2,15,16)(H,17,21)(H,
    22,23)(H,24,25)/b19-8+/t9
    -,11-/m1/s1;
    FGHIYDLJRRPQPG-AMEUCZBGSA-N    		 CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO)
    C(=O)O)C(=O)O; CO/N=C(/C(=O)N[C@H]([C@@H
    ]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2;
    CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2
    NC(=C(CS2)CO)C(=O)O)C(=O)O; CON=C(C(=O)N
    [CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2c
    sc(N)n2; N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS
    1)C(\C(=N\OC)c2csc(N)n2)=O    		 (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    17467 CUH
    CHEMBL1527
    ZINC000000225866    		 2 C13 H10 O4 InChI=1S/C13H10O4/c14-10-
    7-6-9(12(16)13(10)17)11(1
    5)8-4-2-1-3-5-8/h1-7,14,1
    6-17H;
    HTQNYBBTZSBWKL-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1O)C(=O)c2ccccc2; c1ccc(cc1)
    C(=O)c2ccc(c(c2O)O)O    		 2,3,4-Trihydroxybenzophenone
    17468 CUK 26 Cu4 S2 InChI=1S/4Cu.2S;
    PDBAWKBNXYUXTL-UHFFFAOYSA-N    		 S1[Cu]S([Cu]1)([Cu])[Cu]; [Cu][S]1([Cu])
    [Cu]S[Cu]1    		 [4Cu:2S] cluster
    17469 CUL
    DB09131    		 0 Cl2 Cu InChI=1S/2ClH.Cu/h2*1H;/q
    ;;+2/p-2;
    ORTQZVOHEJQUHG-UHFFFAOYSA-L    		 Cl[Cu]Cl COPPER (II) CHLORIDE
    17470 CUM 4 Cu H Mo O2 S InChI=1S/Cu.Mo.H2O.O.S/h;
    ;1H2;;/q+1;+7;;;/p-1;
    VFYYAMWTODUIEV-UHFFFAOYSA-M    		 [Cu+]S[Mo+6](=O)O; O[Mo+6](=O)S[Cu+] CU(I)-S-MO(VI)(=O)OH CLUSTER
    17471 CUN 6 Cu H Mo O2 S InChI=1S/Cu.Mo.H2O.O.S/h;
    ;1H2;;/q+1;+5;;;/p-1;
    GIYZUGIRDQLYSY-UHFFFAOYSA-M    		 O[Mo+4](=O)S[Cu+]; [Cu+]S[Mo+4](=O)O CU(I)-S-MO(IV)(=O)OH CLUSTER
    17472 CUO 92 Cu2 O2 InChI=1S/2Cu.2O;
    PCGDDKBKPXANNY-UHFFFAOYSA-N    		 O1[Cu]O[Cu]1 CU2-O2 CLUSTER;
    CU-O2-CU LINKAGE
    17473 CUP 1 C16 H13 Cu N O3 InChI=1S/C16H15NO3.Cu/c18
    -15-9-5-4-8-13(15)11-17-1
    4(16(19)20)10-12-6-2-1-3-
    7-12;/h1-9,11,14,18H,10H2
    ,(H,19,20);/q;+2/p-2/b17-
    11+;/t14-;/m0./s1;
    YEXSLHMEGKWMMU-VNKRLIBXSA-L    		 c1ccc(cc1)C[C@H]2C(=O)O[Cu]3[N]2=Cc4cccc
    c4O3; O=C1O[Cu]Oc2ccccc2C=N[C@H]1Cc3cccc
    c3; c1ccc(cc1)CC2C(=O)O[Cu]3[N]2=Cc4cccc
    c4O3; O=C1O[Cu]Oc2ccccc2C=N[CH]1Cc3ccccc
    3    		 (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II)
    17474 CUQ
    CHEMBL2094324
    ZINC000000262158    		 2 C13 H10 O3 InChI=1S/C13H10O3/c14-11-
    7-6-10(8-12(11)15)13(16)9
    -4-2-1-3-5-9/h1-8,14-15H;
    ARWCZKJISXFBGI-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C(=O)c2ccccc2; c1ccc(cc1)C(=
    O)c2ccc(c(c2)O)O    		 [3,4-bis(oxidanyl)phenyl]-phenyl-methanone
    17475 CUR
    ZINC000104896565    		 5 C21 H20 O6 InChI=1S/C21H20O6/c1-26-2
    0-11-14(5-9-18(20)24)3-7-
    16(22)13-17(23)8-4-15-6-1
    0-19(25)21(12-15)27-2/h3-
    13,22,24-25H,1-2H3/b7-3+,
    8-4-,16-13-;
    ZIUSSTSXXLLKKK-JXTJPBKQSA-N    		 COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c
    (c2)OC)O)/O; COc1cc(/C=C/C(O)=C/C(=O)\C=
    C/c2ccc(O)c(OC)c2)ccc1O; COc1cc(ccc1O)C=
    CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O; COc1cc(C
    =CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O; O
    =C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2c
    c(OC)c(O)cc2    		 (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;
    Curcumin, enol form
    17476 CUS 1 C13 H15 Cu N O3 InChI=1S/C13H17NO3.Cu/c1-
    9(2)7-11(13(16)17)14-8-10
    -5-3-4-6-12(10)15;/h3-6,8
    -9,11,15H,7H2,1-2H3,(H,16
    ,17);/q;+2/p-2/b14-8+;/t1
    1-;/m0./s1;
    KPMFLJZVJBUURT-GKNZWTILSA-L    		 CC(C)C[CH]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C
    C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2; CC(C)C[C@
    @H]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C[C@H]1C
    (=O)O[Cu]2[N]1=Cc3ccccc3O2    		 (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)
    17477 CUT
    CHEMBL1392
    ZINC000000225430    		 5 C13 H10 O3 InChI=1S/C13H10O3/c14-10-
    6-7-11(12(15)8-10)13(16)9
    -4-2-1-3-5-9/h1-8,14-15H;
    ZXDDPOHVAMWLBH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2O)O; Oc1ccc(c(O)
    c1)C(=O)c2ccccc2    		 [2,4-bis(oxidanyl)phenyl]-phenyl-methanone
    17478 CUU 8 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -8-7-9(13-3-12-8)15(4-14-
    7)10-6(16)1-5(23-10)2-22-
    26(20,21)24-25(17,18)19/h
    3-6,10,16H,1-2H2,(H,20,21
    )(H2,11,12,13)(H2,17,18,1
    9)/t5-,6+,10+/m0/s1;
    OBEBFUHFXYDSAW-BAJZRUMYSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3
    )COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n
    (cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(
    =O)O[P](O)(O)=O)C[C@H]3O; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[
    CH]3O    		 [(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
    17479 CUV 13 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1; S1[Fe][S]2[
    Fe]1S[Fe]2S[Fe][Ni]    		 Fe(4)-Ni(1)-S(4) cluster, oxidized;
    C cluster, oxidized
    17480 CUW
    ZINC000001708924    		 4 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-3-1
    -2-4(9)5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/t4-
    ,5+/m1/s1;
    YSVMULOOWPBERR-UHNVWZDZSA-N    		 NCCC[C@@H](O)[C@H](N)C(O)=O; NCCC[CH](O)
    [CH](N)C(O)=O; C(C[C@H]([C@@H](C(=O)O)N)
    O)CN; C(CC(C(C(=O)O)N)O)CN    		 (2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid;
    3-hydroxy-L-lysine
    17481 CUX
    CHEMBL4539373    		 1 C19 H19 Cl N4 O5 InChI=1S/C19H19ClN4O5/c20
    -11-3-1-10(2-4-11)13(26)1
    6-14(27)15(28)19(29-16)24
    -7-5-12-17(21-6-8-25)22-9
    -23-18(12)24/h1-5,7-9,13-
    16,19,26-28H,6H2,(H,21,22
    ,23)/t13-,14+,15-,16-,19-
    /m1/s1;
    XDGPGIJAAMLWOB-PPLBCVRQSA-N    		 c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O
    )O)O)O)Cl; O[C@H]1[C@@H](O)[C@@H](O[C@@H
    ]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncn
    c34; c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([
    C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl; O[
    CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc
    2)n3ccc4c(NCC=O)ncnc34    		 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal
    17482 CUY 9 C42 H84 O2 InChI=1S/C42H84O2/c1-3-5-
    7-9-11-13-15-17-19-20-21-
    22-23-24-25-27-29-31-33-3
    5-37-39-41-44-42(43)40-38
    -36-34-32-30-28-26-18-16-
    14-12-10-8-6-4-2/h3-41H2,
    1-2H3;
    JKKQRJTZBKHHOI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC
    CCCCCCC; C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O
    )CCCCCCCCCCCCCCCCC    		 tetracosyl octadecanoate
    17483 CUZ
    DB03151    		 0 Cu4 S InChI=1S/4Cu.S;
    IGIWMDIIFLPFOP-UHFFFAOYSA-N    		 S123[Cu]4[Cu]15[Cu]24[Cu]35; [Cu]|12|[Cu
    ]|34|[Cu]5|[Cu]|1|3[S]245    		 (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
    17484 CV0 2 C34 H36 N4 O4 Rh InChI=1S/C34H38N4O4.Rh/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H4,35,36,37,38,39,40,
    41,42);/q;+2/p-2/b25-13-,
    26-13-,27-14-,28-15-,29-1
    4-,30-15-,31-16-,32-16-;;
    NFQMMXJPHNTZHQ-RGGAHWMASA-L    		 CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C
    (C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)
    C)CCC(=O)O)CC)C)C; CCC1=C(C)C2=Cc3n4[Rh]
    [N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=C
    c4c(C)c3CC)C(=C6CCC(O)=O)C)C; CCC1=C(C)C
    2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)
    C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C    		 MESOPORPHYRIN IX CONTAINING Rh
    17485 CV1 5 C15 H21 Br N5 O13 P2 InChI=1S/C15H20BrN5O13P2/
    c16-15-19-6-11(17)20-3-18
    -12(6)21(15)14-10(25)8(23
    )5(33-14)2-31-36(28,29)34
    -35(26,27)30-1-4-7(22)9(2
    4)13(20)32-4/h3-5,7-10,13
    -14,17,22-25H,1-2H2,(H2,2
    6,27,28,29)/p-1/t4-,5-,7-
    ,8-,9-,10-,13-,14-/m1/s1;
    WDGMEOAIDHHBSJ-AIKIOGRUSA-M    		 Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1c
    nc23)[CH](O)[CH]4O; c1nc2c3c([n+]1[C@H]4
    [C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC
    [C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O)
    O)O)O)O)O)N; Nc1c2nc(Br)n3[C@@H]4O[C@H](
    CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C
    @H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]
    4O; c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP(
    =O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N
    ; Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP
    (=O)(OP(=O)(O)OCC5OC4C(O)C5O)O    		 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide;
    8-BROMO-CYCLIC-ADP-RIBOSE
    17486 CV2 2 C9 H12 N O3 P InChI=1S/C9H12NO3P/c1-7(9
    (10)14(11,12)13)8-5-3-2-4
    -6-8/h2-6,9H,1,10H2,(H2,1
    1,12,13)/t9-/m0/s1;
    JUVPNYIYKLIRHO-VIFPVBQESA-N    		 C=C(c1ccccc1)[C@@H](N)P(=O)(O)O; N[CH](C
    (=C)c1ccccc1)[P](O)(O)=O; C=C(c1ccccc1)C
    (N)P(=O)(O)O; N[C@H](C(=C)c1ccccc1)[P](O
    )(O)=O    		 (S)-(1-amino-2phenylallyl)phosphonic acid
    17487 CV3 3 C18 H13 F3 N2 O2 InChI=1S/C18H13F3N2O2/c1-
    23-15(10-11-6-8-12(9-7-11
    )18(19,20)21)16(24)22-14-
    5-3-2-4-13(14)17(23)25/h2
    -10H,1H3,(H,22,24)/b15-10
    -;
    NVEJUUHKRHQWHW-GDNBJRDFSA-N    		 CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccc
    cc3C1=O; CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)
    Nc3ccccc3C1=O; CN1C(=O)c2ccccc2NC(=O)\C1
    =C\c3ccc(cc3)C(F)(F)F; CN1C(=O)c2ccccc2N
    C(=O)C1=Cc3ccc(cc3)C(F)(F)F    		 (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
    17488 CV4
    CHEMBL4102890    		 4 C18 H16 F3 N5 O2 S InChI=1S/C18H16F3N5O2S/c1
    -22-29(27,28)15-4-2-3-14(
    9-15)26-17-10-16(23-11-24
    -17)25-13-7-5-12(6-8-13)1
    8(19,20)21/h2-11,22H,1H3,
    (H2,23,24,25,26);
    UNIMPGVNGHKXEY-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(c
    c3)C(F)(F)F; c1(cc(S(NC)(=O)=O)ccc1)Nc3c
    c(Nc2ccc(cc2)C(F)(F)F)ncn3; CN[S](=O)(=O
    )c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c
    1    		 N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
    17489 CV5 5 C30 H32 N4 O5 InChI=1S/C30H32N4O5/c1-39
    -27-12-11-21(22-9-5-6-10-
    23(22)27)18-33-14-13-26-2
    4(19-33)29(32-34(26)15-16
    -35)30(38)31-25(17-28(36)
    37)20-7-3-2-4-8-20/h2-12,
    25,35H,13-19H2,1H3,(H,31,
    38)(H,36,37)/t25-/m0/s1;
    FEINFPMXJVPOSJ-VWLOTQADSA-N    		 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)
    =O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(c2c1
    cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)
    c5ccccc5)C3; COc1ccc(c2c1cccc2)CN3CCc4c(
    c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C
    3; COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](
    CC(O)=O)c4ccccc4)c3C2)c5ccccc15    		 (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
    17490 CV6
    CHEMBL3544914
    DB11712
    ZINC000068206930    		 2 C26 H27 F3 N2 O6 InChI=1S/C26H27F3N2O6/c1-
    24(2,13-33)22-8-14-7-18(1
    7(27)10-19(14)31(22)11-16
    (34)12-32)30-23(35)25(5-6
    -25)15-3-4-20-21(9-15)37-
    26(28,29)36-20/h3-4,7-10,
    16,32-34H,5-6,11-13H2,1-2
    H3,(H,30,35)/t16-/m1/s1;
    MJUVRTYWUMPBTR-MRXNPFEDSA-N    		 CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F
    )(F)Oc5c4)c(F)cc2n1C[CH](O)CO; CC(C)(CO)
    c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4
    )c(F)cc2n1C[C@@H](O)CO; CC(C)(CO)c1cc2cc
    (c(cc2n1CC(CO)O)F)NC(=O)C3(CC3)c4ccc5c(c
    4)OC(O5)(F)F; CC(C)(CO)c1cc2cc(c(cc2n1C[
    C@H](CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O
    5)(F)F; CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3
    ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO    		 Tezacaftor
    17491 CV7
    CHEMBL4594374
    ZINC000003931014    		 2 C28 H38 O6 InChI=1S/C28H38O6/c1-26-1
    1-10-18(30)12-17(26)8-9-1
    9-20-13-23-28(22(32)15-29
    ,27(20,2)14-21(31)24(19)2
    6)34-25(33-23)16-6-4-3-5-
    7-16/h10-12,16,19-21,23-2
    5,29,31H,3-9,13-15H2,1-2H
    3/t19-,20-,21-,23+,24+,25
    +,26-,27-,28+/m0/s1;
    OXPLANUPKBHPMS-ZXBNPROVSA-N    		 C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C
    ]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CC
    CCC6; O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C
    3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C; C[C@]1
    2C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]
    2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O
    )C=C[C@]36C)O; CC12CC(C3C(C1CC4C2(OC(O4)
    C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O; C
    [C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C
    =C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C
    (=O)CO)C6CCCCC6    		 DESISOBUYTYRYL CICLESONIDE
    17492 CV8 2 C21 H30 N2 O5 InChI=1S/C21H30N2O5/c1-15
    -12-23(13-16(2)27-15)21(2
    4)14-26-22-11-17-8-9-19(2
    5-3)20(10-17)28-18-6-4-5-
    7-18/h8-11,15-16,18H,4-7,
    12-14H2,1-3H3/b22-11+/t15
    -,16+;
    JEXHQZPMUKFOIV-RULQDBOMSA-N    		 C[C@@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C/c2cc
    c(c(c2)OC3CCCC3)OC; CC1CN(CC(O1)C)C(=O)C
    ON=Cc2ccc(c(c2)OC3CCCC3)OC; COc1ccc(/C=N
    /OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCC
    C3; COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)
    C2)cc1OC3CCCC3    		 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
    17493 CV9 4 C49 H71 N O12 InChI=1S/C49H71NO12/c1-31
    -21-15-11-14-18-26-43(54)
    62-45(35(5)40(53)28-34(4)
    51)32(2)22-16-12-13-17-24
    -39(52)29-42(56-8)36(6)48
    -50-38(30-59-48)23-19-20-
    25-41(33(3)27-31)61-49-47
    (58-10)46(57-9)44(55)37(7
    )60-49/h11-27,30,32-37,39
    -42,44-47,49,51-53,55H,28
    -29H2,1-10H3/b13-12+,14-1
    1+,21-15-,22-16-,23-19-,2
    4-17+,25-20+,26-18-,31-27
    +/t32-,33+,34-,35-,36+,37
    +,39+,40-,41-,42+,44+,45+
    ,46-,47+,49-/m0/s1;
    OVMUGRSUGHRYEC-QKLXNKFISA-N    		 C[C@H]1/C=C\C=C\C=C\[C@H](C[C@H]([C@H](c
    2nc(co2)/C=C\C=C\[C@@H]([C@@H](/C=C(/C=C
    \C=C\C=C/C(=O)O[C@H]1[C@@H](C)[C@H](C[C@
    H](C)O)O)\C)C)O[C@H]3[C@@H]([C@H]([C@@H]
    ([C@H](O3)C)O)OC)OC)C)OC)O; CO[CH]1C[CH]
    (O)C=CC=CC=C[CH](C)[CH](OC(=O)C=CC=CC=CC
    (=C[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]
    (OC)[CH]2OC)C=CC=Cc3coc(n3)[CH]1C)C)[CH]
    (C)[CH](O)C[CH](C)O; CO[C@@H]1C[C@H](O)\
    C=C\C=C\C=C/[C@H](C)[C@@H](OC(=O)\C=C/C=
    C/C=C\C(=C\[C@@H](C)[C@@H](O[C@@H]2O[C@H
    ](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C\C=C/
    c3coc(n3)[C@@H]1C)C)[C@@H](C)[C@@H](O)C[
    C@H](C)O; CC1C=CC=CC=CC(CC(C(c2nc(co2)C=
    CC=CC(C(C=C(C=CC=CC=CC(=O)OC1C(C)C(CC(C)
    O)O)C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)OC)O    		 (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
    17494 CVA
    CHEMBL4204966    		 1 C33 H40 N4 O5 InChI=1S/C33H40N4O5/c1-42
    -29-17-16-24(20-28(29)22-
    12-14-23(15-13-22)32(40)3
    5-21-30(39)34-18-19-38)31
    -26-10-6-7-11-27(26)33(41
    )37(36-31)25-8-4-2-3-5-9-
    25/h6-7,12-17,20,25-27,38
    H,2-5,8-11,18-19,21H2,1H3
    ,(H,34,39)(H,35,40)/t26-,
    27+/m0/s1;
    JLYZYBSDRODYRP-RRPNLBNLSA-N    		 COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3
    =NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35;
    COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3
    =NN(C(=O)C4C3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)
    [C@H]4[C@@H]3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCC
    CCC4)C(=O)[CH]5CC=CC[CH]35    		 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
    17495 CVB
    CHEMBL139928
    DB02503
    ZINC000169745114    		 2 C9 H9 B O4 InChI=1S/C9H9BO4/c11-9(12
    )6-3-7-1-4-8(5-2-7)10(13)
    14/h1-6,13-14H,(H,11,12)/
    b6-3+;
    IEMLKNHGGSYOMP-ZZXKWVIFSA-N    		 O=C(O)\C=C\c1ccc(B(O)O)cc1; OB(O)c1ccc(C
    =CC(O)=O)cc1; B(c1ccc(cc1)\C=C\C(=O)O)(O
    )O; OB(O)c1ccc(\C=C\C(O)=O)cc1; B(c1ccc(
    cc1)C=CC(=O)O)(O)O    		 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
    17496 CVC 0 C9 H14 N3 O10 P V InChI=1S/C9H12N3O8P.2H2O.
    V/c10-5-1-2-12(9(15)11-5)
    8-7(14)6(13)4(20-8)3-19-2
    1(16,17)18;;;/h1-2,4,6-8H
    ,3H2,(H2,10,11,15)(H2,16,
    17,18);2*1H2;/q-2;;;+4/p-
    2/t4-,6-,7-,8-;;;/m1.../s
    1;
    RQEDDOKDPWKVRD-LLWADOMFSA-L    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH]3O[V](O)(O)O[CH]23; C1=CN(C(=O)N=C
    1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O
    )O)O[V](O3)(O)O; C1=CN(C(=O)N=C1N)C2C3C(
    C(O2)COP(=O)(O)O)O[V](O3)(O)O; NC1=NC(=O
    )N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H
    ]3O[V](O)(O)O[C@@H]23    		 [(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
    17497 CVD
    CHEMBL3799125
    ZINC000001530579    		 3 C24 H26 N2 O4 InChI=1S/C24H26N2O4/c1-28
    -21-10-4-5-11-22(21)29-14
    -13-25-15-17(27)16-30-23-
    12-6-9-20-24(23)18-7-2-3-
    8-19(18)26-20/h2-12,17,25
    -27H,13-16H2,1H3/t17-/m0/
    s1;
    OGHNVEJMJSYVRP-KRWDZBQOSA-N    		 COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccc
    cc4c23; O(c4ccccc4OCCNCC(O)COc3cccc2c3c1
    c(cccc1)n2)C; COc1ccccc1OCCNC[C@@H](COc2
    cccc3c2c4ccccc4[nH]3)O; COc1ccccc1OCCNC[
    C@H](O)COc2cccc3[nH]c4ccccc4c23; COc1ccc
    cc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O    		 (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL;
    CARVEDILOL
    17498 CVE 2 C27 H27 N7 O7 InChI=1S/C27H27N7O7/c1-15
    (24(38)30-18(14-35)11-23(
    36)37)34-26(40)21(13-33(2
    )27(34)41)32-25(39)16-7-9
    -17(10-8-16)29-22-12-28-1
    9-5-3-4-6-20(19)31-22/h3-
    10,12-13,15,18,35H,11,14H
    2,1-2H3,(H,29,31)(H,30,38
    )(H,32,39)(H,36,37)/t15-,
    18+/m1/s1;
    FDRYWPYDHDHBBU-QAPCUYQASA-N    		 C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4
    ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O;
    C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3c
    nc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O
    )=O; CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(
    C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3;
    C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(
    =CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4
    n3    		 (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
    17499 CVF
    CHEMBL4176770    		 4 C17 H17 N O3 InChI=1S/C17H17NO3/c1-12(
    19)18-10-9-13-5-7-14(8-6-
    13)15-3-2-4-16(11-15)17(2
    0)21/h2-8,11H,9-10H2,1H3,
    (H,18,19)(H,20,21);
    OGVOCGQIMXHGHF-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O; CC(
    =O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O    		 3-[4-(2-acetamidoethyl)phenyl]benzoic acid
    17500 CVG
    ZINC000008603112    		 1 C5 H6 N2 O InChI=1S/C5H6N2O/c1-4-2-3
    -5(8)7-6-4/h2-3H,1H3,(H,7
    ,8);
    QZWIXLPWMGHDDD-UHFFFAOYSA-N    		 Cc1ccc(nn1)O; Cc1ccc(O)nn1; c1cc(O)nnc1C 6-methylpyridazin-3-ol
    17501 CVI
    CHEMBL459265
    DB00406
    ZINC000013763987    		 16 C25 H30 N3 InChI=1S/C25H30N3/c1-26(2
    )22-13-7-19(8-14-22)25(20
    -9-15-23(16-10-20)27(3)4)
    21-11-17-24(18-12-21)28(5
    )6/h7-18H,1-6H3/q+1;
    LGLFFNDHMLKUMI-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC
    (C=C3)=[N+](C)C; C(=C1/C=C\C(=[N+](/C)C)
    C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3;
    CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)
    c3ccc(cc3)N(C)C    		 CRYSTAL VIOLET
    17502 CVJ
    CHEMBL4215840    		 5 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-3-
    19(24)22-13(2)14-6-8-16(9
    -7-14)23-20(25)18-11-17(1
    8)15-5-4-10-21-12-15/h4-1
    0,12-13,17-18H,3,11H2,1-2
    H3,(H,22,24)(H,23,25)/t13
    -,17+,18-/m0/s1;
    KBYVLVXBCRUYTD-VHSSKADRSA-N    		 CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C
    [C@@H]2c3cccnc3; c1cc(ccc1NC(C3C(c2cccnc
    2)C3)=O)C(NC(CC)=O)C; CCC(=O)N[C@@H](C)c
    1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1; C
    CC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3
    ; CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2
    c3cccnc3)cc1    		 (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
    17503 CVK 4 C24 H26 N2 O3 InChI=1S/C24H26N2O3/c1-26
    (2)16-17-6-4-7-19(14-17)2
    5-21-11-10-18(15-23(21)27
    -3)20-8-5-9-22-24(20)29-1
    3-12-28-22/h4-11,14-15,25
    H,12-13,16H2,1-3H3;
    LEFMIEUBWDMNAT-UHFFFAOYSA-N    		 CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OC
    CO4; COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc
    4OCCOc34    		 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
    17504 CVL
    CHEMBL2171456
    ZINC000095556359    		 2 C26 H32 N6 O4 InChI=1S/C26H32N6O4/c1-17
    (2)32-25(33)26(3,4)23(29-
    32)19-10-13-21(34-5)22(16
    -19)36-15-7-6-14-35-20-11
    -8-18(9-12-20)24-27-30-31
    -28-24/h8-13,16-17H,6-7,1
    4-15H2,1-5H3,(H,27,28,30,
    31);
    LSMMVMRAIOYJHV-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C(C)C)C(=O)C4(C)C; CC(C)N1C(=O)C(C(=
    N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4
    )OC)(C)C    		 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
    17505 CVM
    ZINC000058632213    		 29 C22 H40 O11 InChI=1S/C22H40O11/c23-10
    -13-15(25)16(26)18(28)22(
    31-13)33-20-14(11-24)32-2
    1(19(29)17(20)27)30-9-5-4
    -8-12-6-2-1-3-7-12/h12-29
    H,1-11H2/t13-,14-,15-,16+
    ,17-,18-,19-,20-,21-,22-/
    m1/s1;
    JRNQXDHDSXBSFV-WXFJLFHKSA-N    		 C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C(
    C(O3)CO)O)O)O)O)O; C1CCC(CC1)CCCCO[C@H]2
    [C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)
    O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](
    O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O
    )[C@@H](O)[C@@H]1O; O(CCCCC1CCCCC1)C3OC(
    C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; OC[CH
    ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3
    CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O    		 CYMAL-4;
    4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
    17506 CVN
    CHEMBL4238437    		 2 C15 H8 F6 N2 O2 InChI=1S/C15H8F6N2O2/c16-
    14(17,18)7-4-8(15(19,20)2
    1)6-9(5-7)22-10-2-1-3-11-
    12(10)13(24)23-25-11/h1-6
    ,22H,(H,23,24);
    KVAIBQQTUBXORG-UHFFFAOYSA-N    		 FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(
    F)(F)F; c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C
    (F)(F)F)C(F)(F)F    		 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
    17507 CVO 1 C13 H24 F N3 O2 InChI=1S/C13H24FN3O2/c14-
    13(10-15)3-7-17(8-4-13)12
    (18)19-9-11-1-5-16-6-2-11
    /h11,16H,1-10,15H2;
    DOWIQGRBTWGHLC-UHFFFAOYSA-N    		 NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2; C1CNCCC1
    COC(=O)N2CCC(CC2)(CN)F    		 piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate
    17508 CVP
    CHEMBL4209227    		 3 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c33-2
    5(23-7-3-21(4-8-23)19-32-
    14-12-27-13-15-32)29-17-2
    0-5-9-24(10-6-20)31-26(34
    )30-18-22-2-1-11-28-16-22
    /h1-11,16,27H,12-15,17-19
    H2,(H,29,33)(H2,30,31,34);
    UPQVXXVUUYBILK-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc
    (cc3)CN4CCNCC4; c1(ccc(cc1)CNC(c3ccc(CN2
    CCNCC2)cc3)=O)NC(=O)NCc4cnccc4; O=C(NCc1
    cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3
    )cc2    		 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
    17509 CVQ
    CHEMBL5084426    		 1 C27 H24 F2 N6 O4 InChI=1S/C27H24F2N6O4/c1-
    37-23-13-30-8-7-21(23)32-
    26-24(38-2)14-31-27(33-26
    )25-17-5-3-4-6-22(17)35(3
    4-25)15-18-19(28)11-16(12
    -20(18)29)39-10-9-36/h3-8
    ,11-14,36H,9-10,15H2,1-2H
    3,(H,30,31,32,33);
    QVOGVAVHOLLLAZ-UHFFFAOYSA-N    		 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5
    c(cc(cc5F)OCCO)F)OC; COc1cnccc1Nc2nc(ncc
    2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35    		 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
    17510 CVR 1 C16 H23 N5 O12 P2 InChI=1S/C16H23N5O12P2/c1
    7-14-9-15-19-5-20(14)7-1-
    6(10(22)11(7)23)2-30-34(2
    6,27)33-35(28,29)31-3-8-1
    2(24)13(25)16(32-8)21(15)
    4-18-9/h4-8,10-13,16-17,2
    2-25H,1-3H2,(H,26,27)(H,2
    8,29)/b17-14+/t6-,7-,8-,1
    0-,11+,12-,13-,16-/m1/s1;
    WXTUXMLWWNQYJT-BKYLUIDASA-N    		 c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C
    C(C(C5O)O)N(C2=N)C=N3)O)O)O)O; O=P4(OCC5
    C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C
    (O)C3O)COP(=O)(O)O4)C5)O; [H]/N=C/1\c2c3
    n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@
    @](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3)
    [C@@H]([C@@H]5O)O)O)O)O)O; O[CH]1[CH](O)
    [CH]2C[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]
    3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc
    45; O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)
    [C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45    		 Cyclic adenosine 5'-diphosphocarbocyclic ribose
    17511 CVT 1 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-25
    -18-11-16(12-19(26-2)20(1
    8)27-3)21(24)23-22-13-15-
    9-6-8-14-7-4-5-10-17(14)1
    5/h4-13H,1-3H3,(H,23,24)/
    b22-13+;
    MMNQIKXMVWECIH-LPYMAVHISA-N    		 COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc2
    3; COc1cc(cc(c1OC)OC)C(=O)NN=Cc2cccc3c2c
    ccc3; COc1cc(cc(OC)c1OC)C(=O)N\N=C\c2ccc
    c3ccccc23; COc1cc(cc(c1OC)OC)C(=O)N/N=C/
    c2cccc3c2cccc3    		 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
    17512 CVU
    ZINC000100028895    		 2 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h3,5-8,1
    0-11H,2H2,1H3/t3-,5+,6-/m
    0/s1;
    QZNPNKJXABGCRC-LFRDXLMFSA-N    		 C[CH](O)[CH](O)[CH](O)C(=O)CO; C[C@H](O)
    [C@@H](O)[C@@H](O)C(=O)CO; O=C(C(O)C(O)C
    (O)C)CO; CC(C(C(C(=O)CO)O)O)O; C[C@@H]([
    C@H]([C@H](C(=O)CO)O)O)O    		 L-Fuculose open form;
    6-deoxy-L-tagatose
    17513 CVV 2 C27 H27 I N2 O3 InChI=1S/C27H27IN2O3/c28-
    18-3-1-2-17(12-18)26(32)2
    9-20-8-7-19-21-13-16-6-9-
    22(31)24-23(16)27(19,25(2
    0)33-24)10-11-30(21)14-15
    -4-5-15/h1-3,6-9,12,15,19
    -21,25,31H,4-5,10-11,13-1
    4H2,(H,29,32)/t19-,20+,21
    +,25-,27-/m0/s1;
    WTIFKSFIQUZRRN-JXGKSYOJSA-N    		 Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I
    )c5)[CH]6Oc1c2[C]46CCN3CC7CC7; N(C4C=CC1
    C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc
    (ccc7)I)=O; Oc1ccc2C[C@@H]3[C@@H]4C=C[C@
    @H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46
    CCN3CC7CC7; c1cc(cc(c1)I)C(=O)N[C@@H]2C=
    C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)C
    CN4CC7CC7)O; c1cc(cc(c1)I)C(=O)NC2C=CC3C
    4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O    		 N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
    17514 CVW
    CHEMBL331241
    ZINC000000066085    		 4 C11 H14 N2 InChI=1S/C11H14N2/c1-8-2-
    3-11-10(6-8)9(4-5-12)7-13
    -11/h2-3,6-7,13H,4-5,12H2
    ,1H3;
    PYOUAIQXJALPKW-UHFFFAOYSA-N    		 Cc1ccc2[nH]cc(CCN)c2c1; Cc1ccc2c(c1)c(c[
    nH]2)CCN    		 2-(5-methyl-1~{H}-indol-3-yl)ethanamine
    17515 CVX 1 C5 H13 O3 P InChI=1S/C5H13O3P/c1-3-4-
    5-8-9(2,6)7/h3-5H2,1-2H3,
    (H,6,7);
    GZUFHXSFPZCNJA-UHFFFAOYSA-N    		 CCCCOP(=O)(C)O; O=P(O)(OCCCC)C; CCCCO[P@
    @](=O)(C)O; CCCCO[P](C)(O)=O    		 O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP
    17516 CVY 1 C27 H18 F7 N7 O2 InChI=1S/C27H18F7N7O2/c1-
    41-12-13(11-35-41)23-18-9
    -15(4-7-21(18)39-40-23)36
    -24(42)17-5-3-16(10-19(17
    )27(32,33)34)37-25(43)38-
    22-8-14(26(29,30)31)2-6-2
    0(22)28/h2-12H,1H3,(H,36,
    42)(H,39,40)(H2,37,38,43);
    WTEUURGWUPJVOA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)c4ccc(
    cc4C(F)(F)F)NC(=O)Nc5cc(ccc5F)C(F)(F)F;
    Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O
    )Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23    		 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide
    17517 CVZ 2 C33 H44 N6 O6 InChI=1S/C33H44N6O6/c1-4-
    34(25-28-16-8-10-18-30(28
    )38(42)43)20-12-6-14-22-3
    6-27(3)24-32(40)37(33(36)
    41)23-15-7-13-21-35(5-2)2
    6-29-17-9-11-19-31(29)39(
    44)45/h8-11,15-19,23-24H,
    4-7,12-14,20-22,25-26H2,1
    -3H3/b23-15+;
    WVBROKGEXVFXBW-HZHRSRAPSA-N    		 CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc
    2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[
    O-]; CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCC
    N(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N
    +](=O)[O-]; CCN(CCCCCN1C(=CC(=O)N(\C=C\C
    CCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3c
    cccc3[N+]([O-])=O; CCN(CCCCCN1C(=CC(=O)N
    (C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C
    )Cc3ccccc3[N+]([O-])=O    		 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
    17518 CW0 1 C22 H32 F N3 O2 InChI=1S/C22H32FN3O2/c23-
    22(16-25-20-14-19(20)18-4
    -2-1-3-5-18)8-12-26(13-9-
    22)21(27)28-15-17-6-10-24
    -11-7-17/h1-5,17,19-20,24
    -25H,6-16H2/t19-,20+/m0/s
    1;
    CMYNDDNZDLGSJZ-VQTJNVASSA-N    		 c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=
    O)OCC4CCNCC4)F; FC1(CCN(CC1)C(=O)OCC2CCN
    CC2)CN[C@@H]3C[C@H]3c4ccccc4; c1ccc(cc1)
    C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F; FC1
    (CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4
    ccccc4    		 piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
    17519 CW1 2 C34 H52 O12 InChI=1S/C34H52O12/c1-18(
    2)20-8-10-31(4)14-22-21(9
    -11-33(22,38)16-40-7)19(3
    )25(36)27(24(20)31)43-29-
    26(37)28-34(23(42-29)15-3
    9-6)45-30(44-28)32(5,46-3
    4)12-13-41-17-35/h14,17-1
    9,21,23,25-30,36-38H,8-13
    ,15-16H2,1-7H3/b22-14+/t1
    9-,21+,23+,25-,26-,27-,28
    -,29-,30+,31-,32+,33+,34-
    /m1/s1;
    CNGPQGIMXIOGEW-PHTTWUKLSA-N    		 C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(
    =C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5
    [C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CC
    OC=O)O)C(C)C)C)(COC)O; COC[CH]1O[CH](O[C
    H]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[
    C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O
    [C]15O[C]6(C)CCOC=O; COC[C@@H]1O[C@H](O[
    C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(CO
    C)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)
    [C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O; C
    C1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(
    O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(C
    OC)O; O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C
    (C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4
    COC)C    		 Cotylenin A
    17520 CW2
    CHEMBL3276621
    ZINC000006845427    		 4 C12 H20 Cl4 N2 O2 InChI=1S/C12H20Cl4N2O2/c1
    3-9(14)11(19)17-7-5-3-1-2
    -4-6-8-18-12(20)10(15)16/
    h9-10H,1-8H2,(H,17,19)(H,
    18,20);
    FAOMZVDZARKPFJ-UHFFFAOYSA-N    		 C(Cl)(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl; Cl
    C(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl; C(CCCC
    NC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl    		 N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
    17521 CW3 1 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c1-2-
    5-11-8-4-3-7(10(13)14)6-9
    (8)12(15)16/h3-4,6,11H,2,
    5H2,1H3,(H,13,14);
    OVDGUTHABMXVMI-UHFFFAOYSA-N    		 CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O; CCCNc1
    ccc(cc1[N+]([O-])=O)C(O)=O    		 3-nitro-4-(propylamino)benzoic acid;
    68740-31-8
    17522 CW4 1 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c1-4-
    11-9-17-10-18(11)14-12-7-
    5-6-8-13(12)15(19)20-16(1
    4,2)3/h4-10,14H,1H2,2-3H3
    /t14-/m1/s1;
    OENGIJBYVFYSCZ-CQSZACIVSA-N    		 CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C; CC1
    (C(c2ccccc2C(=O)O1)n3cncc3C=C)C; c1cc2C(
    C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C; CC1(C
    )OC(=O)c2ccccc2[C@H]1n3cncc3C=C; CC1([C@
    @H](c2ccccc2C(=O)O1)n3cncc3C=C)C    		 (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
    17523 CW5
    CHEMBL5078790    		 2 C20 H21 Cl2 N7 O3 InChI=1S/C20H21Cl2N7O3/c1
    -11(32-2)18-14(10-23-16-8
    -15(22)27-29(16)18)26-20(
    31)25-12-7-13(21)17(24-9-
    12)19(30)28-5-3-4-6-28/h7
    -11H,3-6H2,1-2H3,(H2,25,2
    6,31)/t11-/m0/s1;
    OJTGJRAKRGEDPI-NSHDSACASA-N    		 C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c
    (nc3)C(=O)N4CCCC4)Cl)OC; CO[CH](C)c1n2nc
    (Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4C
    CCC4; CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)
    Nc3cnc(c(Cl)c3)C(=O)N4CCCC4; CC(c1c(cnc2
    n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC
    4)Cl)OC    		 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea
    17524 CW6 1 C15 H15 F O2 InChI=1S/C15H15FO2/c1-15(
    2,10-3-6-12(17)7-4-10)11-
    5-8-14(18)13(16)9-11/h3-9
    ,17-18H,1-2H3;
    XMEGCBLYVCFWLJ-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O; CC(C)(
    c1ccc(O)cc1)c2ccc(O)c(F)c2    		 2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
    17525 CW7
    ZINC000098208768    		 1 C33 H50 O11 InChI=1S/C33H50O11/c1-16(
    2)18-8-10-30(4)12-20-19(9
    -11-32(20,36)15-38-7)17(3
    )24(34)26(23(18)30)41-28-
    25(35)27-33(22(40-28)13-3
    7-6)43-29(42-27)31(5,44-3
    3)21-14-39-21/h16,19-22,2
    4-29,34-36H,3,8-15H2,1-2,
    4-7H3/t19-,20-,21-,22+,24
    +,25-,26+,27+,28+,29-,30+
    ,31-,32-,33+/m0/s1;
    RDLDGZYPMBFDRW-RCXLAMTFSA-N    		 O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C
    (O)(COC)CCC3\C(=C)C2O)OC(C46O5)COC)(C7OC
    7)C; CC(C)C1=C2[C@H]([C@@H](C(=C)[C@@H]3
    CC[C@@]([C@H]3C[C@]2(CC1)C)(COC)O)O)O[C@
    @H]4[C@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@
    H](O5)[C@](O6)(C)[C@@H]7CO7)O; COC[CH]1O
    [CH](O[CH]2[CH](O)C(=C)[CH]3CC[C](O)(COC
    )[CH]3C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]
    5O[CH]6O[C]15O[C]6(C)[CH]7CO7; COC[C@H]1
    O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@]
    (O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[
    C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[
    C@@H]7CO7; CC(C)C1=C2C(C(C(=C)C3CCC(C3CC
    2(CC1)C)(COC)O)O)OC4C(C5C6(C(O4)COC)OC(O
    5)C(O6)(C)C7CO7)O    		 Cotylenin A;
    (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol
    17526 CW8 7 C13 H20 F N3 O InChI=1S/C13H20FN3O/c14-1
    0-6-11(7-15)17(8-10)13(18
    )12(16)9-4-2-1-3-5-9/h9-1
    2H,1-6,8,16H2/t10-,11-,12
    -/m0/s1;
    PITTXTFNBYNBSG-SRVKXCTJSA-N    		 N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N;
    FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1; C1CCC
    (CC1)C(C(=O)N2CC(CC2C#N)F)N; C1CCC(CC1)[
    C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N; N[C@
    @H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N    		 (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
    17527 CW9 1 C21 H28 Br N5 O4 InChI=1S/C21H28BrN5O4/c1-
    13-18(19-16(30-5)11-15(22
    )12-17(19)31-6)20-23-14(2
    )24-21(27(20)25-13)26(7-9
    -28-3)8-10-29-4/h11-12H,7
    -10H2,1-6H3;
    HRAPPNKLKGTORN-UHFFFAOYSA-N    		 COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(
    Br)cc3OC; Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)
    C)c3c(cc(cc3OC)Br)OC    		 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
    17528 CWA
    CHEMBL4072669    		 1 C15 H14 F2 N2 O2 InChI=1S/C15H14F2N2O2/c1-
    15(2)12(19-8-18-7-11(19)1
    3(16)17)9-5-3-4-6-10(9)14
    (20)21-15/h3-8,12-13H,1-2
    H3/t12-/m1/s1;
    LAMQMSRGFJHTEW-GFCCVEGCSA-N    		 CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F;
    c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F;
    CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F; C
    C1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C; CC1
    ([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C    		 (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
    17529 CWB
    CHEMBL1290003
    DB00889
    ZINC000100018854    		 29 C18 H24 N4 O InChI=1S/C18H24N4O/c1-21-
    13-6-5-7-14(21)11-12(10-1
    3)19-18(23)17-15-8-3-4-9-
    16(15)22(2)20-17/h3-4,8-9
    ,12-14H,5-7,10-11H2,1-2H3
    ,(H,19,23)/t12-,13+,14-;
    MFWNKCLOYSRHCJ-BTTYYORXSA-N    		 CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4
    ccccc34; O=C(c2nn(c1ccccc12)C)NC4CC3N(C)
    C(CCC3)C4; Cn1c2ccccc2c(n1)C(=O)NC3C[C@H
    ]4CCC[C@@H](C3)N4C; Cn1c2ccccc2c(n1)C(=O
    )NC3CC4CCCC(C3)N4C; CN1[CH]2CCC[CH]1CC(C
    2)NC(=O)c3nn(C)c4ccccc34    		 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;
    GRANISETRON
    17530 CWC
    CHEMBL3425950
    ZINC000230520996    		 4 C19 H22 N4 O InChI=1S/C19H22N4O/c1-23(
    2)10-4-7-19(24)22-15-11-1
    4(12-20-13-15)16-5-3-6-18
    -17(16)8-9-21-18/h3,5-6,8
    -9,11-13,21H,4,7,10H2,1-2
    H3,(H,22,24);
    QVBOWRMZONBBIK-UHFFFAOYSA-N    		 O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C; C
    N(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3;
    CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc2
    3    		 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
    17531 CWD
    CHEMBL121388    		 4 C7 H8 Cl N3 O4 InChI=1S/C7H8ClN3O4/c8-3-
    1-11(2-4(9)6(13)14)7(15)1
    0-5(3)12/h1,4H,2,9H2,(H,1
    3,14)(H,10,12,15)/t4-/m0/
    s1;
    HEHLSRRDKJVHOM-BYPYZUCNSA-N    		 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Cl; N
    [C@@H](CN1C=C(Cl)C(=O)NC1=O)C(O)=O; O=C(
    O)C(N)CN1C=C(Cl)C(=O)NC1=O; C1=C(C(=O)NC
    (=O)N1CC(C(=O)O)N)Cl; N[CH](CN1C=C(Cl)C(
    =O)NC1=O)C(O)=O    		 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine;
    chlorowillardiine
    17532 CWE
    ZINC000000001785    		 11 C15 H12 O5 InChI=1S/C15H12O5/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-6,13,16-18H,7H2/t13
    -/m1/s1;
    FTVWIRXFELQLPI-CYBMUJFWSA-N    		 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2;
    c1cc(ccc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)O
    ; c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O; O
    c1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2    		 R-naringenin
    17533 CWF 2 C9 H19 N O2 InChI=1S/C9H19NO2/c1-8(10
    )6-4-2-3-5-7-9(11)12/h8H,
    2-7,10H2,1H3,(H,11,12)/t8
    -/m0/s1;
    VXBHEKXWXPQBQM-QMMMGPOBSA-N    		 C[C@H](N)CCCCCCC(O)=O; C[C@@H](CCCCCCC(=
    O)O)N; C[CH](N)CCCCCCC(O)=O; CC(CCCCCCC(
    =O)O)N    		 (8S)-8-azanylnonanoic acid
    17534 CWG 1 C13 H13 Cl N2 O InChI=1S/C13H13ClN2O/c1-8
    -9(2)13(17-3)16-15-12(8)1
    0-4-6-11(14)7-5-10/h4-7H,
    1-3H3;
    PROOZMFBOUKEMX-UHFFFAOYSA-N    		 Cc1c(c(nnc1c2ccc(cc2)Cl)OC)C; COc1nnc(c(
    C)c1C)c2ccc(Cl)cc2; c1(c(C)c(c(OC)nn1)C)
    c2ccc(cc2)Cl    		 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
    17535 CWH 4 C27 H49 N O8 InChI=1S/C27H49NO8/c1-16(
    7-10-22(31)11-8-17(2)13-1
    4-28-26(33)20(5)29)9-12-2
    3(35-21(6)30)15-24-18(3)2
    5(32)19(4)27(34)36-24/h16
    -20,22-24,27,29,31,34H,7-
    15H2,1-6H3,(H,28,33)/t16-
    ,17+,18-,19+,20+,22+,23+,
    24-,27+/m1/s1;
    OEJUFLVQZDMQAY-BVGDNXMFSA-N    		 C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C
    @H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O
    )[C@H](C)O)O)OC(=O)C; CC1C(OC(C(C1=O)C)O
    )CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=
    O)C; C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O
    )CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@
    @H](C)C(=O)[C@@H]1C)OC(C)=O; C[CH](CCNC(
    =O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[C
    H]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O    		 [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate;
    LC-KA05
    17536 CWI 4 C10 H25 O18 P3 InChI=1S/C10H25O18P3/c11-
    5(1-25-29(17,18)19)9(15)7
    (13)3-27-31(23,24)28-4-8(
    14)10(16)6(12)2-26-30(20,
    21)22/h5-16H,1-4H2,(H,23,
    24)(H2,17,18,19)(H2,20,21
    ,22)/t5-,6+,7+,8-,9-,10+;
    WSKFFGXJZASWLI-UXAOAXNSSA-N    		 O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)CO
    [P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P
    ](O)(O)=O; O[CH](CO[P](O)(O)=O)[CH](O)[C
    H](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)
    CO[P](O)(O)=O; C(C(C(C(COP(=O)(O)OCC(C(C
    (COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)O; C([
    C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]
    ([C@H](COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)
    O    		 [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
    17537 CWJ
    CHEMBL4850447
    ZINC000000135257    		 2 C10 H11 N O InChI=1S/C10H11NO/c1-7-5-
    8-6-9(12-2)3-4-10(8)11-7/
    h3-6,11H,1-2H3;
    VSWGLJOQFUMFOQ-UHFFFAOYSA-N    		 COc1ccc2[nH]c(C)cc2c1; c12ccc(cc1cc(C)n2
    )OC; Cc1cc2cc(ccc2[nH]1)OC    		 5-methoxy-2-methyl-1H-indole
    17538 CWK
    CHEMBL3417101
    ZINC000220950710    		 1 C19 H18 Cl N O6 InChI=1S/C19H18ClNO6/c20-
    13-7-12(11-3-1-10(8-21)2-
    4-11)5-6-14(13)26-19-18(2
    5)17(24)16(23)15(9-22)27-
    19/h1-7,15-19,22-25H,9H2/
    t15-,16-,17+,18+,19+/m1/s
    1;
    NJQGFQIHQPLUNX-GFEQUFNTSA-N    		 OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)
    [CH](O)[CH](O)[CH]1O; N#Cc1ccc(cc1)c3ccc
    (OC2OC(C(O)C(O)C2O)CO)c(Cl)c3; c1cc(ccc1
    C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O
    ; c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@
    H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C@
    H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@
    @H](O)[C@@H](O)[C@@H]1O    		 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
    17539 CWL
    ZINC000003870894    		 1 C11 H21 N O4 InChI=1S/C11H21NO4/c1-8(1
    2)9(7-11(15)16)5-3-2-4-6-
    10(13)14/h8-9H,2-7,12H2,1
    H3,(H,13,14)(H,15,16)/t8-
    ,9-/m1/s1;
    NHQUUILSXUJSSP-RKDXNWHRSA-N    		 C[C@@H](N)[C@H](CCCCCC(O)=O)CC(O)=O; C[C
    @H]([C@H](CCCCCC(=O)O)CC(=O)O)N; CC(C(CC
    CCCC(=O)O)CC(=O)O)N; C[CH](N)[CH](CCCCCC
    (O)=O)CC(O)=O    		 (3R)-3-[(1R)-1-azanylethyl]nonanedioic acid
    17540 CWM
    ZINC000076209601    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c1-5-9-6
    -3-2-4-7(11)8(6)10-5/h2-4
    ,11H,1H3,(H,9,10);
    HLPAESMITTURFN-UHFFFAOYSA-N    		 Cc1[nH]c2c(O)cccc2n1; c1c(O)c2nc(C)nc2cc
    1; Cc1[nH]c2c(n1)cccc2O    		 2-methyl-1H-benzimidazol-7-ol
    17541 CWN 0 C58 H71 N20 O10 S InChI=1S/C58H70N20O10S/c1
    -33-49(62-32-89-33)57(87)
    67-38-23-44(76(8)29-38)55
    (85)65-36-21-42(74(6)27-3
    6)53(83)63-34-19-40(72(4)
    25-34)51(81)60-15-11-13-4
    8(80)69-46-31-78(10)50(70
    -46)58(88)68-39-24-45(77(
    9)30-39)56(86)66-37-22-43
    (75(7)28-37)54(84)64-35-2
    0-41(73(5)26-35)52(82)61-
    17-14-47(79)59-16-12-18-7
    1(2)3/h19-32H,11-18H2,1-1
    0H3,(H,59,79)(H,60,81)(H,
    61,82)(H,63,83)(H,64,84)(
    H,65,85)(H,66,86)(H,67,87
    )(H,68,88)(H,69,80)/p+1;
    HKFXWRQIBKGGHN-UHFFFAOYSA-O    		 Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc
    4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc5cn(C)c(
    n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C
    (=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](
    C)C; Cc1c(ncs1)C(=O)Nc2cc(n(c2)C)C(=O)Nc
    3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(
    =O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7
    cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O
    )NCCC[NH+](C)C)C    		 NtMe polyamide
    17542 CWO 1 Co H2 O61 P2 W17 InChI=1S/Co.2HO4P.17H2O.3
    6O.17W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;/h;2*5H;17
    *1H2;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;/q;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;17*+1/p-17;
    MRXRADKQNKKZNK-UHFFFAOYSA-A    		 [O][W]1234O[Co]56O[W]78(O1)(O2P91O2[W]%1
    0%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W
    ]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O
    [W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12
    )(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1
    )(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1
    )(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O]
    )[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]
    )[O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
    O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12
    O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%1
    6%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W
    ]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)
    (O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%
    22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O
    %14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O
    6; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[
    PH]23O[W]456O[Co@@]78O[W]9%10O[W]%11%12O
    [W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16
    %17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]
    %22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(
    O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%2
    2)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%
    14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6    		 Co(II)-substituted Wells-Dawson
    17543 CWP 2 C13 H16 N6 InChI=1S/C13H16N6/c1-8-4-
    5-11-12(15-8)17-13(16-11)
    14-7-10-6-9(2)18-19(10)3/
    h4-6H,7H2,1-3H3,(H2,14,15
    ,16,17);
    CZOWPFJOPIQOCT-UHFFFAOYSA-N    		 Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2; Cc1ccc
    2c(n1)[nH]c(n2)NCc3cc(nn3C)C; c1(nc2c(n1
    )ccc(C)n2)NCc3cc(C)nn3C    		 N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
    17544 CWQ 6 C29 H37 N4 O2 InChI=1S/C29H36N4O2/c1-31
    (2)15-16-33(29(35)26-13-1
    2-22-10-5-11-27(34)28(22)
    30-26)20-21-7-6-14-32(19-
    21)25-17-23-8-3-4-9-24(23
    )18-25/h3-5,8-13,21,25,34
    H,6-7,14-20H2,1-2H3/p+1/t
    21-/m1/s1;
    JJYUCJIZTWRMMC-OAQYLSRUSA-O    		 C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3
    C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+](C)CCN(
    C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5c
    ccc(O)c5n4; C[NH+](C)CCN(CC1CCCN(C1)C2Cc
    3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+]
    (C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=
    O)c4ccc5cccc(O)c5n4    		 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
    17545 CWR
    ZINC000103537506    		 0 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c1-4-6(
    11)8(3-7-4)2-5(9)10/h2-3H
    2,1H3,(H,9,10);
    PQCLFXQUIHKATH-UHFFFAOYSA-N    		 CC1=NCN(CC(O)=O)C1=O; CC1=NCN(C1=O)CC(=O
    )O; O=C1C(=NCN1CC(=O)O)C    		 (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid;
    (ALA-SER-GLY) CHROMOPHORE
    17546 CWS
    ZINC000005589376    		 4 C9 H9 N3 InChI=1S/C9H9N3/c1-6-2-3-
    8-7(4-6)9(10)12-5-11-8/h2
    -5H,1H3,(H2,10,11,12);
    QLGGAJVPIQZKIJ-UHFFFAOYSA-N    		 Cc1ccc2ncnc(N)c2c1; Cc1ccc2c(c1)c(ncn2)N
    ; n2c1c(cc(cc1)C)c(nc2)N    		 6-METHYLQUINAZOLIN-4-AMINE
    17547 CWT
    CHEMBL1802844
    ZINC000072108873    		 1 C15 H17 N3 O3 InChI=1S/C15H17N3O3/c1-9(
    2)16-15-17-11(14(19)18(15
    )3)6-10-4-5-12-13(7-10)21
    -8-20-12/h4-7,9H,8H2,1-3H
    3,(H,16,17)/b11-6-;
    ILLXEUXWCCUOCH-WDZFZDKYSA-N    		 CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C;
    CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C;
    CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C; CC
    (C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C;
    O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C    		 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one;
    Leucettine L4
    17548 CWU
    ZINC000095920907    		 4 C18 H16 O5 InChI=1S/C18H16O5/c19-14-
    8-10-3-1-2-4-12(10)13(14)
    7-11-5-6-15-17(23-9-22-15
    )16(11)18(20)21/h1-6,13-1
    4,19H,7-9H2,(H,20,21)/t13
    -,14+/m0/s1;
    FKYANCWJUDZVNQ-UONOGXRCSA-N    		 c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)
    O)OCO4)O; O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCO
    c4c3C(O)=O; O[C@@H]1Cc2ccccc2[C@@H]1Cc3c
    cc4OCOc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc
    4c(c3C(=O)O)OCO4)O; O=C(O)c1c(ccc2OCOc12
    )CC4c3ccccc3CC4O    		 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
    17549 CWV 1 C15 H13 B N2 O2 InChI=1S/C15H13BN2O2/c17-
    15-14-5-4-11(8-12(14)6-7-
    18-15)10-2-1-3-13(9-10)16
    (19)20/h1-9,19-20H,(H2,17
    ,18);
    CCUGLTODPQTEBR-UHFFFAOYSA-N    		 B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O; Nc1n
    ccc2cc(ccc12)c3cccc(c3)B(O)O; B(O)(O)c3c
    ccc(c2cc1ccnc(N)c1cc2)c3    		 [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
    17550 CWW
    CHEMBL4449908    		 1 C17 H16 Br N7 O2 InChI=1S/C17H16BrN7O2/c1-
    2-20-17(27)24-15-6-14(25-
    10-11(18)7-22-25)13(9-21-
    15)16(26)23-12-4-3-5-19-8
    -12/h3-10H,2H2,1H3,(H,23,
    26)(H2,20,21,24,27);
    MHDUFODFABPRAE-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3
    cccnc3; CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccn
    c2)n3cc(cn3)Br    		 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    17551 CWX 1 C19 H23 N O8 S InChI=1S/C19H23NO8S/c1-20
    -29(25,26)14-8-4-12(5-9-1
    4)11-2-6-13(7-3-11)27-19-
    18(24)17(23)16(22)15(10-2
    1)28-19/h2-9,15-24H,10H2,
    1H3/t15-,16-,17+,18-,19+/
    m1/s1;
    CVQPQNFDTNLHAE-FQBWVUSXSA-N    		 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(
    C(O3)CO)O)O)O; O=S(=O)(NC)c1ccc(cc1)c3cc
    c(OC2OC(C(O)C(O)C2O)CO)cc3; CN[S](=O)(=O
    )c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)cc2; CNS(=O)(=O)c1ccc
    (cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H
    ]([C@H](O3)CO)O)O)O; CN[S](=O)(=O)c1ccc(
    cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[
    CH]3O)cc2    		 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide
    17552 CWY
    CHEMBL4081453    		 3 C16 H18 N2 O6 InChI=1S/C16H18N2O6/c1-24
    -8-4-2-3-7(5-8)13(19)18-9
    -6-16(17,15(22)23)12-10(9
    )11(12)14(20)21/h2-5,9-12
    H,6,17H2,1H3,(H,18,19)(H,
    20,21)(H,22,23)/t9-,10-,1
    1-,12-,16-/m0/s1;
    UXNRHIJPZNNDDJ-VZAVHYRXSA-N    		 COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]
    2[CH]3C(O)=O)C(O)=O; OC(C3(CC(NC(=O)c1cc
    (OC)ccc1)C2C(C(O)=O)C23)N)=O; COc1cccc(c
    1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3
    C(=O)O)(C(=O)O)N; COc1cccc(c1)C(=O)N[C@H
    ]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(
    O)=O; COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)
    O)(C(=O)O)N    		 (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
    17553 CWZ
    ZINC000098208769    		 1 C27 H28 N4 S InChI=1S/C27H28N4S/c1-4-2
    2(17-29-12-9-21-6-3-11-28
    -16-21)14-24(7-1)25-8-2-5
    -23(15-25)18-31-13-10-26-
    27(19-31)32-20-30-26/h1-8
    ,11,14-16,20,29H,9-10,12-
    13,17-19H2;
    WPEZKMWVHQXQCY-UHFFFAOYSA-N    		 c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CN
    CCc5cccnc5; n1c2c(sc1)CN(CC2)Cc5cccc(c3c
    ccc(c3)CNCCc4cccnc4)c5; C(Cc1cccnc1)NCc2
    cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3    		 N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine
    17554 CX0
    ZINC000033505428    		 2 C10 H16 N6 O10 P2 InChI=1S/C10H16N6O10P2/c1
    1-7-4-8(15-10(12)14-7)16(
    2-13-4)9-6(18)5(17)3(25-9
    )1-24-28(22,23)26-27(19,2
    0)21/h2-3,5-6,9,17-18H,1H
    2,(H,22,23)(H2,19,20,21)(
    H4,11,12,14,15)/t3-,5-,6-
    ,9-/m1/s1;
    LOLGBDCHBIGJHI-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc(
    N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O
    )(O)=O)[C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(
    nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
    )N)N; Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(
    =O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    17555 CX1
    ZINC000058632219    		 1 C33 H35 N5 O7 InChI=1S/C33H35N5O7/c1-38
    (31(41)27(18-25-19-34-21-
    35-25)37-33(44)45-20-24-1
    0-6-3-7-11-24)29(17-22-8-
    4-2-5-9-22)30(40)36-28(32
    (42)43)16-23-12-14-26(39)
    15-13-23/h2-15,19,21,27-2
    9,39H,16-18,20H2,1H3,(H,3
    4,35)(H,36,40)(H,37,44)(H
    ,42,43)/t27-,28-,29-/m0/s
    1;
    CPZRYRVSOCXUSE-AWCRTANDSA-N    		 CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O
    )O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4;
    CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(
    cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=
    O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[C
    H](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH
    ]cn3)NC(=O)OCc4ccccc4; CN([C@@H](Cc1cccc
    c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O
    )[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4; O=C
    (O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)C
    c2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine
    17556 CX2
    ZINC000098208770    		 0 C11 H19 N4 O6 P S InChI=1S/C11H19N4O6PS/c12
    -9-1-3-15(11(17)14-9)10-5
    -7(16)8(21-10)6-20-22(18,
    19)13-2-4-23/h1,3,7-8,10,
    16,23H,2,4-6H2,(H2,12,14,
    17)(H2,13,18,19)/t7-,8+,1
    0+/m0/s1;
    UBFVQIIQWMOGNR-QXFUBDJGSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)NCCS)O2; O=P(O)(OCC2OC(N1C(=O)N=C
    (N)C=C1)CC2O)NCCS; C1C(C(OC1N2C=CC(=NC2=
    O)N)COP(=O)(NCCS)O)O; C1[C@@H]([C@H](O[C
    @H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(NCCS)O)O
    ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(=O)NCCS)O2    		 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
    17557 CX3 0 C19 H22 N4 O2 Pt InChI=1S/C19H22N4O2.Pt/c2
    0-8-12-22(13-9-21)10-3-11
    -23-18(24)15-6-1-4-14-5-2
    -7-16(17(14)15)19(23)25;/
    h1-2,4-7,20-21H,3,8-13H2;
    /q-2;+3;
    WIRAZSMQYSTXQY-UHFFFAOYSA-N    		 O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt]
    (NCC4)NCC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O
    )CCC[N+]45CCN[Pt]4NCC5; O=C1N(CCCN2CCN[P
    t]NCC2)C(=O)c3cccc4cccc1c34    		 [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
    17558 CX4
    ZINC000001406332    		 1 C12 H12 Cl N3 InChI=1S/C12H12ClN3/c13-9
    -3-4-10-11(5-9)15-7-16-12
    (10)14-6-8-1-2-8/h3-5,7-8
    H,1-2,6H2,(H,14,15,16);
    ZXFUVGWLRJOTTC-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)ncnc2NCC3CC3; Clc3ccc1c(ncn
    c1NCC2CC2)c3; Clc1ccc2c(NCC3CC3)ncnc2c1    		 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
    17559 CX5
    CHEMBL136800
    DB06247
    ZINC000000006489    		 2 C14 H15 N3 O InChI=1S/C14H15N3O/c18-14
    (17-8-2-1-3-9-17)11-4-5-1
    2-13(10-11)16-7-6-15-12/h
    4-7,10H,1-3,8-9H2;
    ANDGGVOPIJEHOF-UHFFFAOYSA-N    		 O=C(c2cc1nccnc1cc2)N3CCCCC3; c1cc2c(cc1C
    (=O)N3CCCCC3)nccn2; O=C(N1CCCCC1)c2ccc3n
    ccnc3c2    		 piperidin-1-yl(quinoxalin-6-yl)methanone
    17560 CX6
    DB07598
    ZINC000003959449    		 6 C13 H13 N O4 InChI=1S/C13H13NO4/c15-13
    -8-6-10-11(17-5-4-16-10)7
    -9(8)18-12-2-1-3-14(12)13
    /h6-7,12H,1-5H2/t12-/m1/s
    1;
    RQEPVMAYUINZRE-GFCCVEGCSA-N    		 c1c2c(cc3c1OCCO3)OC4CCCN4C2=O; O=C1c3c(O
    C2N1CCC2)cc4OCCOc4c3; c1c2c(cc3c1OCCO3)O
    [C@@H]4CCCN4C2=O; O=C1N2CCC[CH]2Oc3cc4OC
    COc4cc13; O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc1
    3    		 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
    17561 CX7 1 C21 H34 O4 InChI=1S/C21H34O4/c1-12(2
    )14-6-8-20(4)10-16-15(7-9
    -21(16,24)11-25-5)13(3)18
    (22)19(23)17(14)20/h10,12
    -13,15,18-19,22-24H,6-9,1
    1H2,1-5H3/b16-10+/t13-,15
    +,18-,19-,20-,21+/m1/s1;
    AKKFAKCBIIOLLX-LQQINCHMSA-N    		 COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[
    C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C; C[C
    @@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3
    [C@H]([C@@H]1O)O)C(C)C)C)(COC)O; CC1C2CC
    C(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O;
    O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)
    C(C2CC3)C)C; COC[C]1(O)CC[CH]2[CH](C)[CH
    ](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C    		 Cotylenol;
    (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a ,d][8]annulene-1,5,6-triol
    17562 CX8 0 C19 H21 N4 O2 Pt InChI=1S/C19H21N4O2.Pt/c2
    0-8-10-22-12-11-21-9-3-13
    -23-18(24)15-6-1-4-14-5-2
    -7-16(17(14)15)19(23)25;/
    h1-2,4-7,20H,3,8-13H2;/q-
    3;+3;
    XUMMUUAWYGZUAF-UHFFFAOYSA-N    		 O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCC
    N4CC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN
    4CCN5[Pt]4NCC5; O=C1N(CCCN2CCN3CCN[Pt]23
    )C(=O)c4cccc5cccc1c45    		 [2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
    17563 CX9
    CHEMBL1738785
    ZINC000034602313    		 12 C16 H18 N8 O4 InChI=1S/C16H18N8O4/c1-20
    -8-19-12-10(20)14(26)24(1
    6(28)22(12)3)6-4-5-23-13(
    25)9-11(18-7-17-9)21(2)15
    (23)27/h7-8H,4-6H2,1-3H3,
    (H,17,18);
    PUHJHZQYIBJCSQ-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([
    nH]cn4)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3
    C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12    		 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE;
    BISDIONIN F;
    3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE
    17564 CXA
    CHEMBL422668
    DB03012    		 4 C9 H12 N2 O4 S InChI=1S/C9H12N2O4S/c10-1
    6(14,15)11-8(9(12)13)6-7-
    4-2-1-3-5-7/h1-5,8,11H,6H
    2,(H,12,13)(H2,10,14,15)/
    t8-/m0/s1;
    PHGMHLLGXKQIDY-QMMMGPOBSA-N    		 N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O; c1cc
    c(cc1)CC(C(=O)O)NS(=O)(=O)N; c1ccc(cc1)C
    [C@@H](C(=O)O)NS(=O)(=O)N; O=S(=O)(NC(C(
    =O)O)Cc1ccccc1)N; N[S](=O)(=O)N[C@@H](Cc
    1ccccc1)C(O)=O    		 PHENYLALANINE-N-SULFONAMIDE
    17565 CXB
    CHEMBL227452
    DB07599
    ZINC000169748500    		 1 C7 H11 B N4 O4 S InChI=1S/C7H11BN4O4S/c1-1
    6-12-5(4-2-17-7(9)11-4)6(
    13)10-3-8(14)15/h2,14-15H
    ,3H2,1H3,(H2,9,11)(H,10,1
    3)/b12-5-;
    FMYGJTQJYFMFCR-XGICHPGQSA-N    		 B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O; CO\N
    =C(/C(=O)NCB(O)O)c1csc(N)n1; O=C(C(=N\OC
    )/c1nc(sc1)N)NCB(O)O; B(CNC(=O)C(=NOC)c1
    csc(n1)N)(O)O; CON=C(C(=O)NCB(O)O)c1csc(
    N)n1    		 [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
    17566 CXC
    CHEMBL4437182    		 2 C10 H17 N6 O13 P3 InChI=1S/C10H17N6O13P3/c1
    1-7-4-8(15-10(12)14-7)16(
    2-13-4)9-6(18)5(17)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,17-18H,1H2,(H,22,23)(H
    ,24,25)(H2,19,20,21)(H4,1
    1,12,14,15)/t3-,5-,6-,9-/
    m1/s1;
    CABDYDUZLRXGTB-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O)O)O)N)N; c1nc2c(nc(nc2n1
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc(N)c2nc
    n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O)c2n1; Nc1nc(N)c2n
    cn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    17567 CXD
    CHEMBL2180964
    ZINC000095575912    		 1 C18 H10 Cl3 F N4 O2 InChI=1S/C18H10Cl3FN4O2/c
    19-11-3-9(6-23)4-12(5-11)
    28-16-13(20)2-1-10(14(16)
    22)7-24-18(27)15-17(21)26
    -8-25-15/h1-5,8H,7H2,(H,2
    4,27)(H,25,26);
    FCSGFPSBYUHMIF-UHFFFAOYSA-N    		 O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)
    c3c(Cl)ncn3; c1cc(c(c(c1CNC(=O)c2c(nc[nH
    ]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl; Fc1c(CNC(
    =O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)
    C#N    		 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide
    17568 CXE
    ZINC000014880431    		 0 C20 H42 O6 InChI=1S/C20H42O6/c1-2-3-
    4-5-6-7-8-9-11-22-13-15-2
    4-17-19-26-20-18-25-16-14
    -23-12-10-21/h21H,2-20H2,
    1H3;
    QAXPOSPGRHYIHE-UHFFFAOYSA-N    		 CCCCCCCCCCOCCOCCOCCOCCOCCO; O(CCO)CCOCCO
    CCOCCOCCCCCCCCCC    		 PENTAETHYLENE GLYCOL MONODECYL ETHER
    17569 CXF
    CHEMBL46778
    DB03559
    ZINC000000332634    		 33 C7 H13 N O InChI=1S/C7H13NO/c9-6-8-7
    -4-2-1-3-5-7/h6-7H,1-5H2,
    (H,8,9);
    SWGXDLRCJNEEGZ-UHFFFAOYSA-N    		 C1CCC(CC1)NC=O; O=CNC1CCCCC1 CYCLOHEXYLFORMAMIDE
    17570 CXG
    CHEMBL3221307
    ZINC000098208771    		 2 C40 H55 N5 O6 InChI=1S/C40H55N5O6/c1-38
    (2,3)32(34(46)41-7)42-36(
    48)40(50,26-28-16-11-9-12
    -17-28)24-15-25-45(44-35(
    47)33(39(4,5)6)43-37(49)5
    1-8)27-29-20-22-31(23-21-
    29)30-18-13-10-14-19-30/h
    9-14,16-23,32-33,50H,15,2
    4-27H2,1-8H3,(H,41,46)(H,
    42,48)(H,43,49)(H,44,47)/
    t32-,33-,40-/m1/s1;
    TXYBNSUGKNIMSP-UBNGCCFSSA-N    		 CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc
    (cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)
    (C)C)Cc3ccccc3)C(C)(C)C; CC(C)(C)[C@@H](
    C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c
    2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(C
    c3ccccc3)O; CC(C)(C)C(C(=O)NC)NC(=O)C(CC
    CN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)
    NC(=O)OC)(Cc3ccccc3)O; CNC(=O)[CH](NC(=O
    )[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[
    CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C    		 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
    17571 CXH
    CHEMBL4639584
    ZINC000000111813    		 2 C8 H7 Cl2 N O S InChI=1S/C8H7Cl2NOS/c9-6-
    2-1-5(3-7(6)10)11-8(12)4-
    13/h1-3,13H,4H2,(H,11,12);
    OXXGBQLQQBKIJO-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=O)CS)Cl)Cl; SCC(=O)Nc1ccc(
    Cl)c(Cl)c1    		 ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
    17572 CXI 2 C11 H15 N O InChI=1S/C11H15NO/c12-7-6
    -11(8-13-9-11)10-4-2-1-3-
    5-10/h1-5H,6-9,12H2;
    WOFYQYBPLNLJAS-UHFFFAOYSA-N    		 c1ccc(cc1)C2(COC2)CCN; NCCC1(COC1)c2cccc
    c2    		 2-(3-phenyloxetan-3-yl)ethanamine
    17573 CXJ
    ZINC000000406430    		 1 C8 H6 F2 O3 InChI=1S/C8H6F2O3/c9-5-1-
    4(2-6(10)3-5)7(11)8(12)13
    /h1-3,7,11H,(H,12,13)/t7-
    /m0/s1;
    PHMLPPFFMSRWBK-ZETCQYMHSA-N    		 O[C@H](C(O)=O)c1cc(F)cc(F)c1; c1c(cc(cc1
    F)F)C(C(=O)O)O; O[CH](C(O)=O)c1cc(F)cc(F
    )c1; c1c(cc(cc1F)F)[C@@H](C(=O)O)O; c1c(
    cc(F)cc1C(C(O)=O)O)F    		 (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
    17574 CXL
    CHEMBL32010
    DB03703
    ZINC000001532765    		 2 C6 H12 O InChI=1S/C6H12O/c7-6-4-2-
    1-3-5-6/h6-7H,1-5H2;
    HPXRVTGHNJAIIH-UHFFFAOYSA-N    		 C1CCC(CC1)O; OC1CCCCC1 CYCLOHEXANOL
    17575 CXM
    DB02899
    ZINC000035264110    		 0 C6 H11 N O4 S InChI=1S/C6H11NO4S/c1-12-
    3-2-4(5(8)9)7-6(10)11/h4,
    7H,2-3H2,1H3,(H,8,9)(H,10
    ,11)/t4-/m0/s1;
    LWQBAQJPCYBWJQ-BYPYZUCNSA-N    		 O=C(O)NC(C(=O)O)CCSC; CSCCC(C(=O)O)NC(=O
    )O; CSCC[CH](NC(O)=O)C(O)=O; CSCC[C@@H](
    C(=O)O)NC(=O)O; CSCC[C@H](NC(O)=O)C(O)=O    		 N-CARBOXYMETHIONINE
    17576 CXN
    CHEMBL891
    DB01147
    ZINC000003875417    		 2 C19 H18 Cl N3 O5 S InChI=1S/C19H18ClN3O5S/c1
    -8-11(12(22-28-8)9-6-4-5-
    7-10(9)20)15(24)21-13-16(
    25)23-14(18(26)27)19(2,3)
    29-17(13)23/h4-7,13-14,17
    H,1-3H3,(H,21,24)(H,26,27
    )/t13-,14+,17-/m1/s1;
    LQOLIRLGBULYKD-JKIFEVAISA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]
    4N(C3=O)[C@H](C(S4)(C)C)C(=O)O; Cc1c(c(n
    o1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C
    )C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH
    ]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O; O=C(O
    )C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C
    4SC3(C)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H
    ]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O    		 CLOXACILLIN;
    [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
    17577 CXO
    CHEMBL189727
    ZINC000100003928    		 2 C6 H8 O2 InChI=1S/C6H8O2/c7-5-3-1-
    2-4-6(5)8/h1-4H2;
    OILAIQUEIWYQPH-UHFFFAOYSA-N    		 C1CCC(=O)C(=O)C1; O=C1CCCCC1=O; O=C1C(=O
    )CCCC1    		 CYCLOHEXANE-1,2-DIONE
    17578 CXP
    CHEMBL1231997
    DB02242
    ZINC000000388386    		 1 C9 H16 O2 InChI=1S/C9H16O2/c10-9(11
    )7-6-8-4-2-1-3-5-8/h8H,1-
    7H2,(H,10,11);
    HJZLEGIHUQOJBA-UHFFFAOYSA-N    		 OC(=O)CCC1CCCCC1; O=C(O)CCC1CCCCC1; C1CC
    C(CC1)CCC(=O)O    		 CYCLOHEXANE PROPIONIC ACID
    17579 CXQ
    CHEMBL1201203
    DB00245
    ZINC000100036536    		 4 C21 H25 N O InChI=1S/C21H25NO/c1-22-1
    8-12-13-19(22)15-20(14-18
    )23-21(16-8-4-2-5-9-16)17
    -10-6-3-7-11-17/h2-11,18-
    21H,12-15H2,1H3/t18-,19+,
    20+;
    GIJXKZJWITVLHI-PMOLBWCYSA-N    		 CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4cc
    ccc4; CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc
    3)c4ccccc4; CN1[C@H]2CC[C@@H]1C[C@@H](C2
    )OC(c3ccccc3)c4ccccc4; CN1C2CCC1CC(C2)OC
    (c3ccccc3)c4ccccc4    		 benztropine
    17580 CXR 8 C15 H21 N5 O13 P2 InChI=1S/C15H21N5O13P2/c1
    6-12-7-13-18-4-19(12)14-1
    0(23)8(21)5(31-14)1-29-34
    (25,26)33-35(27,28)30-2-6
    -9(22)11(24)15(32-6)20(13
    )3-17-7/h3-6,8-11,14-16,2
    1-24H,1-2H2,(H,25,26)(H,2
    7,28)/b16-12+/t5-,6-,8-,9
    -,10-,11-,14-,15-/m1/s1;
    BQOHYSXSASDCEA-JDDYZZJWSA-N    		 O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5
    C(=N)[N]2C=Nc45; [H]/N=C/1\c2c3n(cn2)C4C
    (C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)
    O5)O)O)O)O)O)O; O[C@H]1[C@@H](O)[C@H]2O[
    C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=N
    c45; c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(
    OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O; O=
    P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C
    (O)C3O)COP(=O)(O)O4)C(O)C5O)O    		 CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE;
    CYCLIC ADP-RIBOSE
    17581 CXS
    DB02219
    ZINC000002004372    		 0 C9 H19 N O3 S InChI=1S/C9H19NO3S/c11-14
    (12,13)8-4-7-10-9-5-2-1-3
    -6-9/h9-10H,1-8H2,(H,11,1
    2,13);
    PJWWRFATQTVXHA-UHFFFAOYSA-N    		 C1CCC(CC1)NCCCS(=O)(=O)O; O=S(=O)(O)CCCN
    C1CCCCC1; O[S](=O)(=O)CCCNC1CCCCC1    		 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
    17582 CXT
    ZINC000098208772    		 9 C31 H46 O18 S2 InChI=1S/C31H46O18S2/c1-1
    4(2)9-21(33)47-24-23(49-5
    1(42,43)44)22(48-50(39,40
    )41)18(13-32)46-26(24)45-
    17-11-29(4)19-6-5-16-10-3
    0(19,25(34)15(16)3)8-7-20
    (29)31(12-17,27(35)36)28(
    37)38/h14,16-20,22-26,32,
    34H,3,5-13H2,1-2,4H3,(H,3
    5,36)(H,37,38)(H,39,40,41
    )(H,42,43,44)/t16-,17+,18
    -,19+,20+,22-,23+,24-,25+
    ,26-,29+,30-/m1/s1;
    AQFATIOBERWBDY-LNQSNDDKSA-N    		 CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C
    )[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(
    C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C
    @@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O;
    CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O
    [C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@
    @]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C
    5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O; CC(C
    )CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3
    C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)
    (=O)O)OS(=O)(=O)O; CC(C)CC(=O)O[CH]1[CH]
    (O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3
    C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO
    )[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O;
    O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2
    C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O)
    C3OC(=O)CC(C)C)CO)C4)C    		 Carboxyatractyloside
    17583 CXU
    ZINC000015529212    		 4 C19 H20 Cl N3 O5 S InChI=1S/C19H20ClN3O5S/c1
    -9-13(14(23-28-9)10-6-4-5
    -7-11(10)20)16(25)21-12(8
    -24)17-22-15(18(26)27)19(
    2,3)29-17/h4-8,12,15,17,2
    2H,1-3H3,(H,21,25)(H,26,2
    7)/t12-,15+,17-/m1/s1;
    DMRXQBXKFQMOBD-ISTRZQFTSA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C
    (S3)(C)C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=
    O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(
    C)S3; Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H](
    C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O; O=C(
    NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2c
    cccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH
    ](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3    		 CLOXACILLIN (OPEN FORM);
    (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    17584 CXV
    ZINC000103537593    		 1 C19 H20 Cl N3 O5 S InChI=1S/C19H20ClN3O5S/c1
    -9-13(14(23-28-9)10-6-4-5
    -7-11(10)20)16(25)21-12(8
    -24)17-22-15(18(26)27)19(
    2,3)29-17/h4-8,12,15,17,2
    2H,1-3H3,(H,21,25)(H,26,2
    7)/t12-,15-,17+/m0/s1;
    DMRXQBXKFQMOBD-YLQAJVPDSA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C
    (S3)(C)C)C(=O)O; Cc1c(c(no1)c2ccccc2Cl)C
    (=O)N[C@@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)
    C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H]
    (C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3; O=
    C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c
    2ccccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[
    CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3    		 (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid;
    CLOXACILLIN open form (1R form)
    17585 CXW
    CHEMBL1956740
    ZINC000073309995    		 2 C20 H28 N4 O2 InChI=1S/C20H28N4O2/c1-14
    -8-17(24-20(21)9-14)10-16
    -12-23-13-19(16)26-7-6-22
    -11-15-4-2-3-5-18(15)25/h
    2-5,8-9,16,19,22-23,25H,6
    -7,10-13H2,1H3,(H2,21,24)
    /t16-,19+/m0/s1;
    YLQFJYDIDCSGLP-QFBILLFUSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O)
    c1; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3cc
    ccc3O)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3c
    cccc3O; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OC
    CNCc3ccccc3O; O(CCNCc1ccccc1O)C2C(CNC2)C
    c3nc(N)cc(c3)C    		 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
    17586 CXX
    CHEMBL415
    DB01242
    ZINC000000020248    		 5 C19 H23 Cl N2 InChI=1S/C19H23ClN2/c1-21
    (2)12-5-13-22-18-7-4-3-6-
    15(18)8-9-16-10-11-17(20)
    14-19(16)22/h3-4,6-7,10-1
    1,14H,5,8-9,12-13H2,1-2H3;
    GDLIGKIOYRNHDA-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13; Clc1c
    cc3c(c1)N(c2ccccc2CC3)CCCN(C)C; CN(C)CCC
    N1c2ccccc2CCc3c1cc(cc3)Cl    		 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
    3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
    17587 CXY
    DB03069
    ZINC000016051634    		 1 C14 H23 N3 O15 P2 InChI=1S/C14H23N3O15P2/c1
    5-7-1-2-17(14(23)16-7)12-
    10(21)9(20)6(30-12)4-29-3
    3(24,25)32-34(26,27)31-13
    -11(22)8(19)5(18)3-28-13/
    h1-2,5-6,8-13,18-22H,3-4H
    2,(H,24,25)(H,26,27)(H2,1
    5,16,23)/t5-,6-,8+,9-,10-
    ,11-,12-,13-/m1/s1;
    NWSKPSPTJOAICE-OCIMBMBZSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(
    O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)N3C=CC(=NC3=O)N)O)O)O)O)O; NC1=NC(
    =O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)
    (=O)O[CH]3OC[CH](O)[CH](O)[CH]3O)[CH](O)
    [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](C
    O[P@@](O)(=O)O[P@](O)(=O)O[C@H]3OC[C@@H]
    (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; O=P
    (OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C
    =CC(=NC2=O)N)C(O)C3O; C1C(C(C(C(O1)OP(=O
    )(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)
    N)O)O)O)O)O    		 CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
    17588 CXZ
    CHEMBL404630
    DB07601
    ZINC000014974449    		 1 C19 H20 Cl N3 O4 InChI=1S/C19H20ClN3O4/c20
    -15-10-13(16(24)11-17(15)
    25)19-14-9-12(1-2-18(14)2
    7-22-19)21-3-4-23-5-7-26-
    8-6-23/h1-2,9-11,21,24-25
    H,3-8H2;
    JLIRVZVVCCIAKG-UHFFFAOYSA-N    		 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)
    O)Cl; Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCO
    CC4)cc23; Clc1cc(c(O)cc1O)c4noc3c4cc(NCC
    N2CCOCC2)cc3    		 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
    17589 CY0
    DB07602
    ZINC000053683101    		 0 C20 H21 N5 O3 S InChI=1S/C20H21N5O3S/c21-
    16(20(27)28)11-29-9-8-18(
    26)24-14-6-7-17-15(10-14)
    19(23-12-22-17)25-13-4-2-
    1-3-5-13/h1-7,10,12,16H,8
    -9,11,21H2,(H,24,26)(H,27
    ,28)(H,22,23,25)/t16-/m0/
    s1;
    NLVZTRZPMRTVRC-INIZCTEOSA-N    		 c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@
    @H](C(=O)O)N; N[C@@H](CSCCC(=O)Nc1ccc2nc
    nc(Nc3ccccc3)c2c1)C(O)=O; c1ccc(cc1)Nc2c
    3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N; O=C(O
    )C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
    ; N[CH](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c
    2c1)C(O)=O    		 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE
    17590 CY1
    ZINC000001806064    		 0 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-4(
    9)8-3-12-2-5(7)6(10)11/h5
    H,2-3,7H2,1H3,(H,8,9)(H,1
    0,11)/t5-/m0/s1;
    QFQYGJMNIDGZSG-YFKPBYRVSA-N    		 CC(=O)NCSC[C@@H](C(=O)O)N; CC(=O)NCSC[C@
    H](N)C(O)=O; O=C(NCSCC(C(=O)O)N)C; CC(=O
    )NCSCC(C(=O)O)N; CC(=O)NCSC[CH](N)C(O)=O    		 ACETAMIDOMETHYLCYSTEINE
    17591 CY3
    DB03275    		 0 C3 H8 N2 O S InChI=1S/C3H8N2OS/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H2,5
    ,6)/t2-/m0/s1;
    YEDNBEGNKOANMB-REOHCLBHSA-N    		 C(C(C(=O)N)N)S; N[CH](CS)C(N)=O; N[C@@H]
    (CS)C(N)=O; C([C@@H](C(=O)N)N)S; O=C(N)C
    (N)CS    		 2-AMINO-3-MERCAPTO-PROPIONAMIDE
    17592 CY4
    DB02160
    ZINC000006777921    		 0 C7 H13 N O3 S InChI=1S/C7H13NO3S/c1-2-3
    -6(9)12-4-5(8)7(10)11/h5H
    ,2-4,8H2,1H3,(H,10,11)/t5
    -/m0/s1;
    QARMATOLSBVIJD-YFKPBYRVSA-N    		 CCCC(=O)SCC(C(=O)O)N; O=C(O)C(N)CSC(=O)C
    CC; CCCC(=O)SC[C@H](N)C(O)=O; CCCC(=O)SC
    [CH](N)C(O)=O; CCCC(=O)SC[C@@H](C(=O)O)N    		 S-BUTYRYL-CYSTEIN
    17593 CY6
    CHEMBL196635
    ZINC000028526050    		 1 C29 H42 N4 O7 InChI=1S/C29H42N4O7/c1-7-
    39-25(35)11-10-22(15-21-1
    2-13-30-27(21)36)31-28(37
    )20(9-8-17(2)3)16-24(34)2
    6(18(4)5)32-29(38)23-14-1
    9(6)40-33-23/h8,10-11,14,
    18,20-22,26H,7,9,12-13,15
    -16H2,1-6H3,(H,30,36)(H,3
    1,37)(H,32,38)/b11-10+/t2
    0-,21+,22-,26+/m1/s1;
    CSNQHKJCKPMZCY-YFUAOJPXSA-N    		 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH]
    (CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C(
    C)C; O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OC
    C)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2
    )C; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C
    (C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)C; CCO
    C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)o
    n2)C(C)C; CCOC(=O)\C=C\[C@H](C[C@@H]1CCN
    C1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(
    C)C)NC(=O)c2cc(on2)C    		 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
    17594 CY7 0 C33 H36 Cl N7 O5 S InChI=1S/C33H36ClN7O5S/c1
    -4-45-30-14-27-24(13-28(3
    0)40-31(42)12-23(17-41(2)
    3)47-19-26(36)33(43)44)32
    (20(15-35)16-38-27)39-21-
    8-9-29(25(34)11-21)46-18-
    22-7-5-6-10-37-22/h5-11,1
    3-14,16,23,26H,4,12,17-19
    ,36H2,1-3H3,(H,38,39)(H,4
    0,42)(H,43,44)/t23-,26-/m
    0/s1;
    ZAKOCHNSCGZRCB-OZXSUGGESA-N    		 CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O)
    N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#
    N; CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4
    )c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@
    H](N)C(O)=O; CCOc1cc2c(cc1NC(=O)C[C@@H](
    CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3)
    Cl)OCc4ccccn4)C(=CN2)C#N; O=C(O)C(N)CSC(
    CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(O
    Cc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4; CCOc1cc
    2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c
    2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O    		 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE
    17595 CY8
    CHEMBL254129
    ZINC000004098868    		 5 C27 H41 N O2 InChI=1S/C27H41NO2/c1-15-
    11-24-25(28-14-15)17(3)27
    (30-24)10-8-20-21-6-5-18-
    12-19(29)7-9-26(18,4)23(2
    1)13-22(20)16(27)2/h5,15,
    17,19-21,23-25,28-29H,6-1
    4H2,1-4H3/t15-,17+,19-,20
    -,21-,23-,24+,25-,26-,27-
    /m0/s1;
    QASFUMOKHFSJGL-LAFRSMQTSA-N    		 OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CC
    C34)C)C5(C)CC6; C[C@@H]1CN[C@H]2[C@@H](C
    )[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC
    [C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1; CC1CC2
    C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C
    )O)C)NC1; C[C@H]1C[C@@H]2[C@H]([C@H]([C@
    ]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]
    6([C@H]5CC4=C3C)C)O)C)NC1; C[CH]1CN[CH]2
    [CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[
    C]6(C)[CH]5CC4=C3C)O[CH]2C1    		 Cyclopamine;
    (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
    17596 CY9
    CHEMBL260287
    ZINC000100058047    		 2 C30 H37 N O6 InChI=1S/C30H37NO6/c1-17-
    10-9-13-22-26(33)19(3)18(
    2)25-23(16-21-11-7-6-8-12
    -21)31-28(35)30(22,25)24(
    37-20(4)32)14-15-29(5,36)
    27(17)34/h6-9,11-15,17-18
    ,22-26,33,36H,3,10,16H2,1
    -2,4-5H3,(H,31,35)/b13-9+
    ,15-14+/t17-,18+,22-,23-,
    24+,25-,26+,29+,30+/m0/s1;
    SDZRWUKZFQQKKV-JHADDHBZSA-N    		 CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)
    OC(=O)C)C(=O)NC3Cc4ccccc4)C)O; C[C@H]1C/
    C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C
    @H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O
    )/C=C/[C@@](C)(O)C1=O; C[C@H]1C\C=C\[C@H
    ]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H]
    (\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H
    ]3Cc4ccccc4)C)O; C[CH]1CC=C[CH]2[CH](O)C
    (=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C]
    23[CH](OC(C)=O)C=C[C](C)(O)C1=O; O=C1NC(
    C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)
    C(O)/C(=C)C3C)Cc4ccccc4    		 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate;
    Cytochalasin D
    17597 CYA 0 O2 InChI=1/2H2O/h2*1H2;
    JEGUKCSWCFPDGT-UHFFFAOYAC    		 O.O; [O].[O] TWO OXYGEN ATOMS BOUND TO SG OF CYS
    17598 CYB
    ZINC000058632641    		 0 C32 H40 N4 O6 InChI=1S/C32H40N4O6/c1-6-
    19-12-29(37)35-26(19)14-2
    4-18(5)22(9-11-31(40)41)2
    8(34-24)15-27-21(8-10-30(
    38)39)17(4)23(33-27)13-25
    -16(3)20(7-2)32(42)36-25/
    h12,15,25-26,34H,6-11,13-
    14H2,1-5H3,(H,35,37)(H,36
    ,42)(H,38,39)(H,40,41)/b2
    7-15-/t25-,26-/m0/s1;
    MDIUQMZLLDXBIH-PIKPBIHPSA-N    		 CCC1=CC(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(
    =N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(
    =O)O)C; CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3
    /N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)
    =O)C)c(CCC(O)=O)c2C; CCC1=CC(=O)NC1Cc2c(
    c(c([nH]2)\C=C/3\C(=C(C(=N3)CC4C(=C(C(=O
    )N4)CC)C)C)CCC(=O)O)CCC(=O)O)C; CCC1=CC(
    =O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(
    =C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C    		 PHYCOUROBILIN
    17599 CYC
    ZINC000058632644    		 109 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h13-15,19-20,35H,7-12H
    2,1-6H3,(H,36,43)(H,37,42
    )(H,38,39)(H,40,41)/b26-1
    3-,27-14-,28-15-/t19-,20-
    /m1/s1;
    VXTXPYZGDQPMHK-GMXXPEQVSA-N    		 CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C
    =C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O
    )=O)C)c(CCC(O)=O)c2C; CC[CH]1[CH](C)C(=O
    )NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C
    C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C; CCC1C(
    C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C
    =C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O
    )C)C; CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(
    c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(
    =O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C    		 PHYCOCYANOBILIN
    17600 CYD
    ZINC000006620286    		 0 C9 H16 N2 O5 S InChI=1S/C9H16N2O5S/c10-6
    (8(13)14)2-1-5(12)3-17-4-
    7(11)9(15)16/h6-7H,1-4,10
    -11H2,(H,13,14)(H,15,16)/
    t6-,7-/m0/s1;
    HSTBQJNXRSCXIP-BQBZGAKWSA-N    		 C(CC(=O)CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O
    )N; N[CH](CCC(=O)CSC[CH](N)C(O)=O)C(O)=O
    ; C(CC(=O)CSCC(C(=O)O)N)C(C(=O)O)N; O=C(
    O)C(N)CSCC(=O)CCC(C(=O)O)N; N[C@@H](CCC(
    =O)CSC[C@H](N)C(O)=O)C(O)=O    		 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).