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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    44201
    ZU0
    ZINC000000404775    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-5(6(
    9)7(10)11)12-8(2,3)4/h5-6
    H,9H2,1-4H3,(H,10,11)/t5-
    ,6+/m1/s1;
    NMJINEMBBQVPGY-RITPCOANSA-N    		 CC(C(C(=O)O)N)OC(C)(C)C; C[CH](OC(C)(C)C
    )[CH](N)C(O)=O; C[C@@H](OC(C)(C)C)[C@H](
    N)C(O)=O; O=C(O)C(N)C(OC(C)(C)C)C; C[C@H
    ]([C@@H](C(=O)O)N)OC(C)(C)C    		 O-tert-butyl-L-threonine
    44202
    ZU3
    ZINC000058649879    		 2 C32 H49 N5 O7 InChI=1S/C32H49N5O7/c1-20
    (2)16-25(28(40)35-24(13-1
    2-21(3)38)17-23-14-15-33-
    27(23)39)36-29(41)26(18-3
    4-30(42)32(4,5)6)37-31(43
    )44-19-22-10-8-7-9-11-22/
    h7-11,20,23-26H,12-19H2,1
    -6H3,(H,33,39)(H,34,42)(H
    ,35,40)(H,36,41)(H,37,43)
    /t23-,24+,25-,26-/m0/s1;
    IEQRDAZPCPYZAJ-QYOOZWMWSA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=
    O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C;
    CC(C)CC(C(=O)NC(CCC(=O)C)CC1CCNC1=O)NC(=
    O)C(CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2; CC
    (C)C[CH](NC(=O)[CH](CNC(=O)C(C)(C)C)NC(=
    O)OCc1ccccc1)C(=O)N[CH](CCC(C)=O)C[CH]2C
    CNC2=O; CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C
    (C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC
    (C)=O)C[C@@H]2CCNC2=O; CC(C)C[C@@H](C(=O
    )N[C@H](CCC(=O)C)C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide;
    TG-0204998
    44203
    ZU4
    ZINC000095921220    		 1 C18 H22 Cl N O InChI=1S/C18H22ClNO/c1-2-
    3-4-5-8-15-11-12-20(18(21
    )13-15)14-16-9-6-7-10-17(
    16)19/h6-7,9-13H,2-5,8,14
    H2,1H3;
    PJBRBZYHOXOPFM-UHFFFAOYSA-N    		 CCCCCCC1=CC(=O)N(C=C1)Cc2ccccc2Cl; CCCCC
    CC1=CC(=O)N(Cc2ccccc2Cl)C=C1; Clc1c(cccc
    1)CN2C=CC(=CC2=O)CCCCCC    		 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE
    44204
    ZU5
    ZINC000058649880    		 1 C34 H52 N4 O7 InChI=1S/C34H52N4O7/c1-21
    (2)18-27(31(41)36-26(14-1
    5-28(39)24-12-13-24)19-25
    -16-17-35-30(25)40)37-32(
    42)29(22(3)45-34(4,5)6)38
    -33(43)44-20-23-10-8-7-9-
    11-23/h7-11,21-22,24-27,2
    9H,12-20H2,1-6H3,(H,35,40
    )(H,36,41)(H,37,42)(H,38,
    43)/t22-,25+,26-,27+,29+/
    m1/s1;
    QIMPWBPEAHOISN-XSLDCGIXSA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N
    [C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O
    )OCc3ccccc3)OC(C)(C)C; O=C(OCc1ccccc1)NC
    (C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3C
    C3)CC(C)C)C(OC(C)(C)C)C; CC(C)CC(C(=O)NC
    (CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(
    C)(C)C)NC(=O)OCc3ccccc3; CC(C)C[CH](NC(=
    O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C
    )C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O;
    CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc
    1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)
    C2CC2)C[C@@H]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide;
    TG-0205486
    44205
    ZU6    		 1 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-15
    -12(18)8-17-11(6-7-13(19)
    20)16-10-5-3-2-4-9(10)14(
    17)21/h2-5H,6-8H2,1H3,(H,
    15,18)(H,19,20);
    DEMTVGMQPPAESO-UHFFFAOYSA-N    		 CNC(=O)CN1C(=Nc2ccccc2C1=O)CCC(=O)O; O=C
    (O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NC; CNC(=O
    )CN1C(=O)c2ccccc2N=C1CCC(O)=O    		 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
    44206
    ZU7
    ZINC000019371019    		 0 C12 H16 F N3 O InChI=1S/C12H16FN3O/c13-1
    0-1-3-11(4-2-10)15-12(17)
    9-16-7-5-14-6-8-16/h1-4,1
    4H,5-9H2,(H,15,17);
    ICEIGLHBKQEEMG-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)CN2CCNCC2)cc1; O=C(CN1CCNCC
    1)Nc1ccc(F)cc1; c1cc(ccc1NC(=O)CN2CCNCC2
    )F    		 N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide
    44207
    ZU9    		 1 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c24-1
    8(21-12-14-6-2-1-3-7-14)1
    3-23-17(10-11-19(25)26)22
    -16-9-5-4-8-15(16)20(23)2
    7/h1-9H,10-13H2,(H,21,24)
    (H,25,26);
    QZFFZTYIGSWGJT-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)CN2C(=Nc3ccccc3C2=O)CCC
    (=O)O; O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)
    NCc1ccccc1; OC(=O)CCC1=Nc2ccccc2C(=O)N1C
    C(=O)NCc3ccccc3    		 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
    44208
    ZUC
    ZINC000097233745    		 1 C13 H11 F N2 O2 InChI=1S/C13H11FN2O2/c1-8
    -3-2-4-11(17)12(8)16-13(1
    8)9-5-6-15-7-10(9)14/h2-7
    ,17H,1H3,(H,16,18);
    PDGRBWXZTBUJKY-UHFFFAOYSA-N    		 Cc1cccc(O)c1NC(=O)c2ccncc2F; O=C(Nc1c(C)
    cccc1O)c1ccncc1F; Cc1cccc(c1NC(=O)c2ccnc
    c2F)O    		 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide
    44209
    ZUD    		 2 C25 H36 N6 O4 S InChI=1S/C25H36N6O4S/c1-5
    -8-20-22-23(31(4)29-20)25
    (32)28-24(27-22)19-16-18(
    10-11-21(19)35-15-6-2)36(
    33,34)26-13-12-17-9-7-14-
    30(17)3/h10-11,16-17,26H,
    5-9,12-15H2,1-4H3,(H,27,2
    8,32)/t17-/m1/s1;
    IYFNEFQTYQPVOC-QGZVFWFLSA-N    		 CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)
    [S](=O)(=O)NCC[CH]4CCCN4C; CN1CCCC1CCNS(
    =O)(=O)c1cc(C2=NC(=O)c3c(N2)c(nn3C)CCC)c
    (OCCC)cc1; CCCc1c2c(n(n1)C)C(=O)N=C(N2)c
    3cc(ccc3OCCC)S(=O)(=O)NCCC4CCCN4C; CCCc1
    c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=
    O)(=O)NCC[C@H]4CCCN4C; CCCOc1ccc(cc1C2=N
    C(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[C@
    H]4CCCN4C    		 Udenafil;
    (3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide
    44210
    ZUE    		 1 C21 H20 Cl N3 O5 InChI=1S/C21H20ClN3O5/c1-
    30-16-8-3-2-5-13(16)11-23
    -18(26)12-25-17(9-10-19(2
    7)28)24-20-14(21(25)29)6-
    4-7-15(20)22/h2-8H,9-12H2
    ,1H3,(H,23,26)(H,27,28);
    YLHSFRZHEMHKAF-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)CN1C(=Nc2c(cccc2Cl)C1=O
    )CCC(=O)O; COc1ccccc1CNC(=O)CN2C(=Nc3c(c
    ccc3Cl)C2=O)CCC(=O)O; COc1ccccc1CNC(=O)C
    N2C(=O)c3cccc(Cl)c3N=C2CCC(O)=O    		 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
    44211
    ZUF
    CHEMBL546826
    ZINC000000613579    		 1 C13 H9 Cl N4 S InChI=1S/C13H9ClN4S/c14-9
    -4-5-12(16-7-9)18-13-17-1
    1(8-19-13)10-3-1-2-6-15-1
    0/h1-8H,(H,16,17,18);
    XIMLXPRKZACEAD-UHFFFAOYSA-N    		 Clc1ccc(Nc2scc(n2)c3ccccn3)nc1; c1ccnc(c
    1)c2csc(n2)Nc3ccc(cn3)Cl    		 ~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
    44212
    ZUG
    ZINC000004208850    		 2 C7 H10 N2 O2 S InChI=1S/C7H10N2O2S/c1-9(
    2)12(10,11)7-4-3-5-8-6-7/
    h3-6H,1-2H3;
    HGZULNNLLFYOFI-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1cccnc1; O=S(=O)(c1cccn
    c1)N(C)C; CN(C)S(=O)(=O)c1cccnc1    		 N,N-dimethylpyridine-3-sulfonamide
    44213
    ZUI
    CHEMBL4874579    		 2 C22 H23 Cl N4 O3 InChI=1S/C22H23ClN4O3/c1-
    15-13-27(22(29)25-21(15)2
    8)18-5-7-26(8-6-18)14-16-
    9-20(12-24-11-16)30-19-4-
    2-3-17(23)10-19/h2-4,9-13
    ,18H,5-8,14H2,1H3,(H,25,2
    8,29);
    RNTPQXGZOHDUAY-UHFFFAOYSA-N    		 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(cnc3)O
    c4cccc(c4)Cl; CC1=CN(C2CCN(CC2)Cc3cncc(O
    c4cccc(Cl)c4)c3)C(=O)NC1=O    		 1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
    44214
    ZUJ    		 1 C17 H16 N2 O6 S InChI=1S/C17H16N2O6S/c18-
    26(22,23)14-6-3-12(4-7-14
    )19-16(20)10-24-13-5-1-11
    -2-8-17(21)25-15(11)9-13/
    h1,3-7,9H,2,8,10H2,(H,19,
    20)(H2,18,22,23);
    VZWHIVSDDFPQBV-UHFFFAOYSA-N    		 NS(=O)(=O)c1ccc(cc1)NC(=O)COc1ccc2CCC(=O
    )Oc2c1; N[S](=O)(=O)c1ccc(NC(=O)COc2ccc3
    CCC(=O)Oc3c2)cc1; c1cc(ccc1NC(=O)COc2ccc
    3c(c2)OC(=O)CC3)S(=O)(=O)N    		 2-[(2-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide;
    coumarin benzene sulfonamide SG1-51
    44215
    ZUK
    ZINC000058649883    		 0 C9 H13 N3 O2 InChI=1S/C9H13N3O2/c10-7(
    9(13)14)3-1-4-8-11-5-2-6-
    12-8/h2,5-7H,1,3-4,10H2,(
    H,13,14)/t7-/m1/s1;
    UREVLRRGQRTHIJ-SSDOTTSWSA-N    		 c1cnc(nc1)CCC[C@H](C(=O)O)N; N[C@H](CCCc
    1ncccn1)C(O)=O; O=C(O)C(N)CCCc1ncccn1; N
    [CH](CCCc1ncccn1)C(O)=O; c1cnc(nc1)CCCC(
    C(=O)O)N    		 5-pyrimidin-2-yl-D-norvaline
    44216
    ZUL    		 1 C19 H14 F N O2 InChI=1S/C19H14FNO2/c20-1
    5-9-10-17(19(22)23)18(12-
    15)21-16-8-4-7-14(11-16)1
    3-5-2-1-3-6-13/h1-12,21H,
    (H,22,23);
    JGUSPMKKPPHSQY-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)Nc3cc(ccc3C(=O)O)F;
    OC(=O)c1ccc(F)cc1Nc2cccc(c2)c3ccccc3    		 4-fluoranyl-2-[(3-phenylphenyl)amino]benzoic acid
    44217
    ZUN    		 4 C18 H22 N4 O6 InChI=1S/C18H22N4O6/c1-11
    -6-15(28-20-11)8-17(24)21
    -10-14(23)7-16(21)18(25)1
    9-9-12-2-4-13(5-3-12)22(2
    6)27/h2-6,14,16,23,26-27H
    ,7-10H2,1H3,(H,19,25)/t14
    -,16+/m1/s1;
    WJYVXCQUWDPFNN-ZBFHGGJFSA-N    		 Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3
    )N(O)O)O; Cc1cc(on1)CC(=O)N2C[C@@H](C[C@
    H]2C(=O)NCc3ccc(cc3)N(O)O)O; O=C(N2C(C(=
    O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C;
    Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3cc
    c(cc3)N(O)O)on1; Cc1cc(CC(=O)N2C[C@H](O)
    C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)on1    		 (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
    44218
    ZUO    		 1 C19 H25 N7 O2 InChI=1S/C19H25N7O2/c1-12
    -10-27-7-5-25(12)15-9-16(
    26-6-8-28-11-13(26)2)21-1
    9-17(15)22-18(23-19)14-3-
    4-20-24-14/h3-4,9,12-13H,
    5-8,10-11H2,1-2H3,(H,20,2
    4)(H,21,22,23)/t12-,13+/m
    1/s1;
    LXQPWBFVIIXOMV-OLZOCXBDSA-N    		 C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4nc([nH
    ]c4n2)c5cc[nH]n5; CC1COCCN1c1cc(nc2[NH]c
    (nc21)c1cc[NH]n1)N1CCOCC1C; CC1COCCN1c2c
    c(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOCC5C; C[
    C@@H]1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n
    4)N5CCOC[C@@H]5C; C[CH]1COCCN1c2cc(N3CCO
    C[CH]3C)c4nc([nH]c4n2)c5cc[nH]n5    		 (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine
    44219
    ZUP    		 2 C20 H18 N2 O3 InChI=1S/C20H18N2O3/c23-2
    0(24)18-10-5-12-21-19(18)
    22-16-8-4-9-17(14-16)25-1
    3-11-15-6-2-1-3-7-15/h1-1
    0,12,14H,11,13H2,(H,21,22
    )(H,23,24);
    RPAUBABQNGCBRR-UHFFFAOYSA-N    		 OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2; c1
    ccc(cc1)CCOc2cccc(c2)Nc3c(cccn3)C(=O)O    		 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid
    44220
    ZUQ
    CHEMBL3818173
    ZINC000584905725    		 1 C15 H13 Cl N4 O3 InChI=1S/C15H13ClN4O3/c16
    -10-6-18-15-13(22-7-23-15
    )12(10)19-9-3-4-17-11(5-9
    )20-14(21)8-1-2-8/h3-6,8H
    ,1-2,7H2,(H2,17,18,19,20,
    21);
    WJASKODGMHBDFO-UHFFFAOYSA-N    		 c1cnc(cc1Nc2c(cnc3c2OCO3)Cl)NC(=O)C4CC4;
    Clc1cnc2OCOc2c1Nc3ccnc(NC(=O)C4CC4)c3    		 N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide
    44221
    ZUS    		 1 C18 H16 N2 O6 S InChI=1S/C18H16N2O6S/c19-
    27(23,24)15-6-1-12(2-7-15
    )10-20-17(21)11-25-14-5-3
    -13-4-8-18(22)26-16(13)9-
    14/h1-9H,10-11H2,(H,20,21
    )(H2,19,23,24);
    HEUYOCWZUGZHBD-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)COc2ccc3c(c2)OC(=O)C=C3)
    S(=O)(=O)N; NS(=O)(=O)c1ccc(cc1)CNC(=O)C
    Oc1ccc2C=CC(=O)Oc2c1; N[S](=O)(=O)c1ccc(
    CNC(=O)COc2ccc3C=CC(=O)Oc3c2)cc1    		 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide
    44222
    ZUT    		 1 C20 H16 F N O3 InChI=1S/C20H16FNO3/c21-1
    5-9-10-18(20(23)24)19(11-
    15)22-16-7-4-8-17(12-16)2
    5-13-14-5-2-1-3-6-14/h1-1
    2,22H,13H2,(H,23,24);
    SPDQLJLHAQECOP-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)Nc3cc(ccc3C(=O)O)F
    ; OC(=O)c1ccc(F)cc1Nc2cccc(OCc3ccccc3)c2    		 4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
    44223
    ZUV    		 4 C17 H31 F N O4 P InChI=1S/C17H31FNO4P/c1-3
    -5-14-19-17(20)22-15-12-1
    0-8-6-7-9-11-13-16-24(18,
    21)23-4-2/h1H,4-16H2,2H3,
    (H,19,20)/t24-/m1/s1;
    XPLTVISHLDPSGW-XMMPIXPASA-N    		 CCO[P](F)(=O)CCCCCCCCCCOC(=O)NCCC#C; CCO
    [P@](F)(=O)CCCCCCCCCCOC(=O)NCCC#C; CCO[P
    @](=O)(CCCCCCCCCCOC(=O)NCCC#C)F; FP(=O)(
    CCCCCCCCCCOC(=O)NCCC#C)OCC; CCOP(=O)(CCC
    CCCCCCCOC(=O)NCCC#C)F    		 ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
    44224
    ZUW
    ZINC000064541990    		 1 C11 H13 N O2 InChI=1S/C11H13NO2/c1-9(1
    3)12-6-7-14-11-5-3-2-4-10
    (11)8-12/h2-5H,6-8H2,1H3;
    SCYVZWVJHDZYSQ-UHFFFAOYSA-N    		 CC(=O)N1Cc2ccccc2OCC1; CC(=O)N1CCOc2cccc
    c2C1    		 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethan-1-one
    44225
    ZUZ
    ZINC000001467774    		 1 C10 H17 N O3 InChI=1S/C10H17NO3/c1-14-
    9(12)7-11-10(13)8-5-3-2-4
    -6-8/h8H,2-7H2,1H3,(H,11,
    13);
    ANWVRESNPYHPKG-UHFFFAOYSA-N    		 O=C(NCC(=O)OC)C1CCCCC1; COC(=O)CNC(=O)C1
    CCCCC1    		 methyl N-(cyclohexanecarbonyl)glycinate
    44226
    ZV1    		 2 C23 H26 F N5 O6 InChI=1S/C23H26FN5O6/c24-
    15-12-13(5-6-14(15)20(32)
    26-17(22(34)35)7-8-18(30)
    31)4-2-1-3-10-29-11-9-16-
    19(29)21(33)28-23(25)27-1
    6/h5-6,9,11-12,17H,1-4,7-
    8,10H2,(H,26,32)(H,30,31)
    (H,34,35)(H3,25,27,28,33)
    /t17-/m1/s1;
    SPSKTOLBULFCQW-QGZVFWFLSA-N    		 NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H]
    (CCC(O)=O)C(O)=O)c2C(=O)N1; c1cc(c(cc1CC
    CCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=
    O)O)C(=O)O; NC1=Nc2ccn(CCCCCc3ccc(c(F)c3
    )C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1; O
    =C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1
    ccc2N=C(N)NC(=O)c21; c1cc(c(cc1CCCCCn2cc
    c3c2C(=O)NC(=N3)N)F)C(=O)N[C@H](CCC(=O)O
    )C(=O)O    		 N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid
    44227
    ZV2    		 2 C11 H11 F N3 O S InChI=1S/C11H11FN3OS/c12-
    8-1-3-9(4-2-8)14-10(16)7-
    15-5-6-17-11(15)13/h1-6H,
    7,13H2,(H,14,16);
    DBANAUMFACXVKZ-UHFFFAOYSA-N    		 Nc1scc[n]1CC(=O)Nc2ccc(F)cc2; c1cc(ccc1N
    C(=O)C[N]2=C(SC=C2)N)F    		 2-(2-azanyl-1,3-thiazol-3-yl)-~{N}-(4-fluorophenyl)ethanamide
    44228
    ZV4
    ZINC000013650361    		 0 C9 H12 N O5 P InChI=1S/C9H12NO5P/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6(13,14)15/h1-4,8H,5,10H2
    ,(H,11,12)(H2,13,14,15)/t
    8-/m0/s1;
    DGIHNAYKZDFPPV-QMMMGPOBSA-N    		 N[C@@H](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O; c
    1cc(ccc1C[C@@H](C(=O)O)N)P(=O)(O)O; N[CH
    ](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O; c1cc(cc
    c1CC(C(=O)O)N)P(=O)(O)O    		 (2S)-2-azanyl-3-(4-phosphonophenyl)propanoic acid;
    phosphophenylalanine
    44229
    ZV5
    ZINC000022014935    		 3 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c11-5-
    7(10-6(12)9-5)2-1-3-8-4-7
    /h8H,1-4H2,(H2,9,10,11,12
    )/t7-/m1/s1;
    PLFDWSDBRBNQLQ-SSDOTTSWSA-N    		 O=C1NC(=O)[C]2(CCCNC2)N1; C1CC2(CNC1)C(=
    O)NC(=O)N2; C1C[C@@]2(CNC1)C(=O)NC(=O)N2
    ; O=C1NC(=O)NC21CCCNC2; O=C1NC(=O)[C@]2(
    CCCNC2)N1    		 (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione
    44230
    ZV7    		 0 C5 H9 Cl N2 O2 InChI=1S/C5H9ClN2O2/c6-4-
    5(10)8(7)2-1-3-9/h3H,1-2,
    4,7H2;
    QFHNLZAUZFBCAM-UHFFFAOYSA-N    		 C(CN(C(=O)CCl)N)C=O; NN(CCC=O)C(=O)CCl;
    ClCC(=O)N(N)CCC=O    		 2-chloro-N-(3-oxopropyl)acetohydrazide
    44231
    ZV8
    ZINC000095910876    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-11(2
    ,3)10-13-7-8-6-12-5-4-9(8
    )14-10/h7,12H,4-6H2,1-3H3;
    TXNXUFABOGCLLO-UHFFFAOYSA-N    		 CC(C)(C)c1ncc2CNCCc2n1; CC(C)(C)c1ncc2c(
    n1)CCNC2    		 2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
    44232
    ZVB    		 0 C10 H12 N2 InChI=1S/C10H12N2/c1-7(2)
    9-6-10-8(12-9)4-3-5-11-10
    /h3-7,12H,1-2H3;
    OKEHFANNANVSEO-UHFFFAOYSA-N    		 CC(C)c1cc2c([nH]1)cccn2; CC(C)c1cc2ncccc
    2[NH]1; CC(C)c1[nH]c2cccnc2c1    		 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine
    44233
    ZVE
    ZINC000238860517    		 1 C10 H14 F3 N3 InChI=1S/C10H14F3N3/c1-16
    -6-8(10(11,12)13)15-9(16)
    7-3-2-4-14-5-7/h6-7,14H,2
    -5H2,1H3/t7-/m1/s1;
    ZPUMPEAGLZCEBQ-SSDOTTSWSA-N    		 Cn1cc(nc1C1CNCCC1)C(F)(F)F; Cn1cc(nc1C2C
    CCNC2)C(F)(F)F; Cn1cc(nc1[C@@H]2CCCNC2)C
    (F)(F)F; Cn1cc(nc1[CH]2CCCNC2)C(F)(F)F    		 (3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
    44234
    ZVH    		 1 C10 H12 O2 S InChI=1S/C10H12O2S/c11-10
    (12)9-3-1-2-8(9)7-4-5-13-
    6-7/h4-6,8-9H,1-3H2,(H,11
    ,12)/t8-,9-/m0/s1;
    GTNCFHPRVUWUBC-IUCAKERBSA-N    		 c1cscc1C2CCCC2C(=O)O; OC(=O)[C@H]1CCC[C@
    H]1c2cscc2; O=C(O)C1CCCC1c1ccsc1; OC(=O)
    [CH]1CCC[CH]1c2cscc2; c1cscc1[C@@H]2CCC[
    C@@H]2C(=O)O    		 (1S,2R)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid
    44235
    ZVJ
    CHEMBL389390
    ZINC000000057321    		 1 C17 H21 N O4 InChI=1S/C17H21NO4/c1-11(
    6-12-2-4-14(19)5-3-12)18-
    10-17(22)13-7-15(20)9-16(
    21)8-13/h2-5,7-9,11,17-22
    H,6,10H2,1H3/t11-,17+/m0/
    s1;
    LSLYOANBFKQKPT-APPDUMDISA-N    		 CC(Cc1ccc(cc1)O)NCC(c2cc(cc(c2)O)O)O; C[
    C@@H](Cc1ccc(cc1)O)NC[C@H](c2cc(cc(c2)O)
    O)O; C[CH](Cc1ccc(O)cc1)NC[CH](O)c2cc(O)
    cc(O)c2; Oc1cc(cc(O)c1)C(O)CNC(C)Cc1ccc(
    O)cc1; C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c
    2cc(O)cc(O)c2    		 Fenoterol
    44236
    ZVK    		 0 C12 H18 N2 S InChI=1S/C12H18N2S/c1-4-1
    0-6-8-11(9-7-10)14-12(13-
    3)15-5-2/h6-9H,4-5H2,1-3H
    3,(H,13,14);
    ZUMALHSBJIUQMI-UHFFFAOYSA-N    		 CCSC(NC)=Nc1ccc(CC)cc1; CNC(/SCC)=N/c1cc
    c(cc1)CC; CCc1ccc(cc1)N=C(NC)SCC; CCc1cc
    c(cc1)/N=C(/NC)\SCC    		 ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate
    44237
    ZVM    		 1 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-24
    -17-13-6-5-12-16(17)19(26
    )18-21(24)23-20(14-8-7-9-
    14)25(22(18)27)15-10-3-2-
    4-11-15/h2-6,10-14,18,20H
    ,7-9H2,1H3/t18?,20-/m0/s1;
    HIWASGKNWCATJA-IJHRGXPZSA-N    		 O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1
    ccccc1; CN1c2ccccc2C(=O)C3C1=NC(N(C3=O)c
    4ccccc4)C5CCC5; CN1c2ccccc2C(=O)[CH]3C(=
    O)N([CH](N=C13)C4CCC4)c5ccccc5; CN1c2ccc
    cc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4)
    c5ccccc5    		 (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione
    44238
    ZVN
    CHEMBL1702558
    ZINC000000242024    		 1 C11 H13 N3 S InChI=1S/C11H13N3S/c1-2-4
    -10-9(3-1)13-11(15-10)14-
    7-5-12-6-8-14/h1-4,12H,5-
    8H2;
    LLQMZXMBCQNMJV-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)N3CCNCC3; c1cccc2sc(nc1
    2)N1CCNCC1; C1CN(CCN1)c2sc3ccccc3n2    		 2-(piperazin-1-yl)-1,3-benzothiazole
    44239
    ZVO
    ZINC000584905718    		 1 C8 H8 N6 InChI=1S/C8H8N6/c1-14-8-5
    -4(6(9)13-14)2-10-7(5)11-
    3-12-8/h2-3H,1H3,(H2,9,13
    )(H,10,11,12);
    AJJBAXSCYXENBJ-UHFFFAOYSA-N    		 CN1N=C(N)c2c[nH]c3ncnc1c23; CN1c2c3c(c[n
    H]c3ncn2)C(=N1)N    		 5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
    44240
    ZVP    		 2 C26 H24 N4 O5 S InChI=1S/C26H24N4O5S/c31-
    20-12-22(30-6-4-27-5-7-30
    )35-24-19(15-36-25(20)24)
    17-10-18(23-21(11-17)33-8
    -9-34-23)26(32)29-14-16-2
    -1-3-28-13-16/h1-3,10-13,
    15,27H,4-9,14H2,(H,29,32);
    AECKABHTJWABMG-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c
    4OC(=CC5=O)N6CCNCC6; C6Oc1c(cc(cc1C(NCc2
    cnccc2)=O)c5c4c(C(C=C(N3CCNCC3)O4)=O)sc5
    )OC6; O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4c
    sc5C(=O)C=C(Oc45)N6CCNCC6    		 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
    44241
    ZVR    		 6 C21 H22 F N5 O6 InChI=1S/C21H22FN5O6/c22-
    13-10-11(2-1-8-27-9-7-14-
    17(27)19(31)26-21(23)25-1
    4)3-4-12(13)18(30)24-15(2
    0(32)33)5-6-16(28)29/h3-4
    ,7,9-10,15H,1-2,5-6,8H2,(
    H,24,30)(H,28,29)(H,32,33
    )(H3,23,25,26,31)/t15-/m0
    /s1;
    VOXSIQHYUGLGIP-HNNXBMFYSA-N    		 NC1=Nc2ccn(CCCc3ccc(c(F)c3)C(=O)N[CH](CC
    C(O)=O)C(O)=O)c2C(=O)N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ccc(cc1F)CCCn1ccc2N=C(N)NC(=O)
    c21; c1cc(c(cc1CCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)NC(CCC(=O)O)C(=O)O; c1cc(c(cc1CCC
    n2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC
    (=O)O)C(=O)O; NC1=Nc2ccn(CCCc3ccc(c(F)c3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid
    44242
    ZVS
    ZINC000015001346    		 1 C21 H20 F4 N4 O2 S InChI=1S/C21H20F4N4O2S/c1
    -13(26-19(30)16-5-3-4-6-1
    7(16)21(23,24)25)18-27-28
    -20(29(18)2)32-12-11-31-1
    5-9-7-14(22)8-10-15/h3-10
    ,13H,11-12H2,1-2H3,(H,26,
    30)/t13-/m0/s1;
    MFAPRDBSWRWQBP-ZDUSSCGKSA-N    		 C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc
    3ccc(F)cc3)n2C; C[C@H](NC(=O)c1ccccc1C(F
    )(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C; C[C@@H]
    (c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc
    3C(F)(F)F; FC(F)(F)c1ccccc1C(=O)NC(c3nnc
    (SCCOc2ccc(F)cc2)n3C)C; CC(c1nnc(n1C)SCC
    Oc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F    		 N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE
    44243
    ZVT
    ZINC000095920543    		 2 C20 H20 Cl F N4 O2 S InChI=1S/C20H20ClFN4O2S/c
    1-13(23-19(27)16-5-3-4-6-
    17(16)21)18-24-25-20(26(1
    8)2)29-12-11-28-15-9-7-14
    (22)8-10-15/h3-10,13H,11-
    12H2,1-2H3,(H,23,27)/t13-
    /m0/s1;
    AJRDSERGUKXARL-ZDUSSCGKSA-N    		 CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccc
    cc3Cl; Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc
    (F)cc2)n3C)C; C[C@@H](c1nnc(n1C)SCCOc2cc
    c(cc2)F)NC(=O)c3ccccc3Cl; C[CH](NC(=O)c1
    ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C; C[C@
    H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc
    3)n2C    		 2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
    44244
    ZVU
    ZINC000095920541    		 2 C20 H18 F4 N4 O S InChI=1S/C20H18F4N4OS/c1-
    12(25-18(29)15-5-3-4-6-16
    (15)20(22,23)24)17-26-27-
    19(28(17)2)30-11-13-7-9-1
    4(21)10-8-13/h3-10,12H,11
    H2,1-2H3,(H,25,29)/t12-/m
    0/s1;
    WAMHSAKMZVUOGV-LBPRGKRZSA-N    		 CC(c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc
    3C(F)(F)F; C[C@@H](c1nnc(n1C)SCc2ccc(cc2
    )F)NC(=O)c3ccccc3C(F)(F)F; C[CH](NC(=O)c
    1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C;
    C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc
    3ccc(F)cc3)n2C; FC(F)(F)c1ccccc1C(=O)NC(
    c3nnc(SCc2ccc(F)cc2)n3C)C    		 N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
    44245
    ZVV
    ZINC000095921162    		 2 C22 H23 F3 N4 O2 S InChI=1S/C22H23F3N4O2S/c1
    -14-8-4-7-11-18(14)31-12-
    13-32-21-28-27-19(29(21)3
    )15(2)26-20(30)16-9-5-6-1
    0-17(16)22(23,24)25/h4-11
    ,15H,12-13H2,1-3H3,(H,26,
    30)/t15-/m0/s1;
    AERPCBWEQRGXHO-HNNXBMFYSA-N    		 C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc
    3ccccc3C)n2C; Cc1ccccc1OCCSc2nnc(n2C)C(C
    )NC(=O)c3ccccc3C(F)(F)F; FC(F)(F)c1ccccc
    1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C; Cc1c
    cccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc
    3C(F)(F)F; C[C@H](NC(=O)c1ccccc1C(F)(F)F
    )c2nnc(SCCOc3ccccc3C)n2C    		 N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
    44246
    ZVW
    ZINC000098209682    		 2 C27 H23 F5 N4 O2 S InChI=1S/C27H23F5N4O2S/c1
    -17(33-25(37)22-4-2-3-5-2
    3(22)27(30,31)32)24-34-35
    -26(36(24)16-18-6-8-19(28
    )9-7-18)39-15-14-38-21-12
    -10-20(29)11-13-21/h2-13,
    17H,14-16H2,1H3,(H,33,37)
    /t17-/m0/s1;
    SZVUNXFRJYHQBI-KRWDZBQOSA-N    		 C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc
    3ccc(F)cc3)n2Cc4ccc(F)cc4; CC(c1nnc(n1Cc
    2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc
    4C(F)(F)F; C[C@@H](c1nnc(n1Cc2ccc(cc2)F)
    SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F;
    C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCO
    c3ccc(F)cc3)n2Cc4ccc(F)cc4; FC(F)(F)c1cc
    ccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4c
    cc(F)cc4)C    		 N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
    44247
    ZVX
    ZINC000095920542    		 2 C20 H19 F3 N4 O2 S InChI=1S/C20H19F3N4O2S/c1
    -12(24-19(28)17-15(22)4-3
    -5-16(17)23)18-25-26-20(2
    7(18)2)30-11-10-29-14-8-6
    -13(21)7-9-14/h3-9,12H,10
    -11H2,1-2H3,(H,24,28)/t12
    -/m0/s1;
    OUIZIUPLGXONEI-LBPRGKRZSA-N    		 CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(c
    ccc3F)F; C[C@H](NC(=O)c1c(F)cccc1F)c2nnc
    (SCCOc3ccc(F)cc3)n2C; C[C@@H](c1nnc(n1C)
    SCCOc2ccc(cc2)F)NC(=O)c3c(cccc3F)F; C[CH
    ](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)c
    c3)n2C; Fc1cccc(F)c1C(=O)NC(c3nnc(SCCOc2
    ccc(F)cc2)n3C)C    		 2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
    44248
    ZVY
    ZINC000095920926    		 2 C25 H24 N4 O3 InChI=1S/C25H24N4O3/c26-1
    6-19-4-6-20(7-5-19)23-9-8
    -22(32-18-25(30)31)15-21(
    23)17-28-11-13-29(14-12-2
    8)24-3-1-2-10-27-24/h1-10
    ,15H,11-14,17-18H2,(H,30,
    31);
    AKNGILSRJWORBU-UHFFFAOYSA-N    		 O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(
    c3ncccc3)CC4; c1ccnc(c1)N2CCN(CC2)Cc3cc(
    ccc3c4ccc(cc4)C#N)OCC(=O)O; OC(=O)COc1cc
    c(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N    		 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
    44249
    ZVZ
    ZINC000095921404    		 2 C26 H27 N5 O2 InChI=1S/C26H27N5O2/c1-28
    -26(32)19-33-23-9-10-24(2
    1-7-5-20(17-27)6-8-21)22(
    16-23)18-30-12-14-31(15-1
    3-30)25-4-2-3-11-29-25/h2
    -11,16H,12-15,18-19H2,1H3
    ,(H,28,32);
    MATAFJDAEJJYTE-UHFFFAOYSA-N    		 CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)
    c4ccc(cc4)C#N; CNC(=O)COc1ccc(c(CN2CCN(C
    C2)c3ccccn3)c1)c4ccc(cc4)C#N; N#Cc4ccc(c
    1c(cc(OCC(=O)NC)cc1)CN3CCN(c2ncccc2)CC3)
    cc4    		 2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}PHENOXY]-N-METHYLACETAMIDE
    44250
    ZW0    		 1 C23 H31 N5 O7 S InChI=1S/C23H31N5O7S/c29-
    22(30)20-6-1-4-18(24-20)1
    6-27-11-9-26(8-3-15-36(33
    ,34)35)10-12-28(14-13-27)
    17-19-5-2-7-21(25-19)23(3
    1)32/h1-2,4-7H,3,8-17H2,(
    H,29,30)(H,31,32)(H,33,34
    ,35);
    YYZIWWSBAADROW-UHFFFAOYSA-N    		 OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(
    CC2)Cc3cccc(n3)C(O)=O)n1; c1cc(nc(c1)C(=
    O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCC
    S(=O)(=O)O    		 6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
    44251
    ZW2
    CHEMBL4172336    		 2 C13 H10 N2 O3 S InChI=1S/C13H10N2O3S/c16-
    12-10-7-9(6-8-4-2-1-3-5-8
    )19-11(10)14-13(17)15(12)
    18/h1-5,7,18H,6H2,(H,14,1
    7);
    BATRIMGMBZXTOT-UHFFFAOYSA-N    		 C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O; ON1
    C(=O)Nc2sc(Cc3ccccc3)cc2C1=O; c1ccc(cc1)
    Cc2cc3c(s2)NC(=O)N(C3=O)O    		 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
    44252
    ZW3
    CHEMBL1914475
    ZINC000073162622    		 1 C13 H10 N4 O3 S InChI=1S/C13H10N4O3S/c1-7
    (18)14-10-6-17-5-8(2-3-11
    (17)15-10)4-9-12(19)16-13
    (20)21-9/h2-6H,1H3,(H,14,
    18)(H,16,19,20)/b9-4-;
    CCECKHDWHUIQQG-WTKPLQERSA-N    		 CC(=O)Nc1cn2cc(ccc2n1)C=C3SC(=O)NC3=O; C
    C(=O)Nc1cn2cc(ccc2n1)\C=C3/SC(=O)NC3=O;
    CC(=O)Nc1cn2cc(ccc2n1)C=C3C(=O)NC(=O)S3;
    CC(=O)Nc1cn2cc(ccc2n1)/C=C\3/C(=O)NC(=O
    )S3; O=C1C(\SC(=O)N1)=C\c3ccc2nc(NC(=O)C
    )cn2c3    		 N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
    44253
    ZW4    		 2 C23 H27 Cl2 F N4 O3 S InChI=1S/C23H27Cl2FN4O3S/
    c1-28(2)12-16-13-30(14-16
    )34(26,32)27-18-10-19(24)
    22(20(25)11-18)23(31)29-8
    -9-33-21(15-29)17-6-4-3-5
    -7-17/h3-7,10-11,16,21H,8
    -9,12-15H2,1-2H3/t21-,34-
    /m1/s1;
    CSVDOHTVDZZGEP-JTMIDMFHSA-N    		 CN(C)CC1CN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=
    O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F; CN(C)
    CC1CN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C
    (=O)N3CCO[CH](C3)c4ccccc4; CN(C)CC1CN(C1
    )[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3C
    CO[C@H](C3)c4ccccc4; O=C(N1CC(OCC1)c1ccc
    cc1)c1c(Cl)cc(N=S(F)(=O)N2CC(CN(C)C)C2)c
    c1Cl; CN(C)CC1CN(C1)S(=Nc2cc(c(c(c2)Cl)C
    (=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F    		 (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
    44254
    ZW5
    ZINC000019230012    		 1 C12 H17 F N2 O InChI=1S/C12H17FN2O/c1-16
    -12-3-2-10(8-11(12)13)9-1
    5-6-4-14-5-7-15/h2-3,8,14
    H,4-7,9H2,1H3;
    DOHKJEHZIZZYLD-UHFFFAOYSA-N    		 COc1ccc(CN2CCNCC2)cc1F; COc1ccc(cc1F)CN1
    CCNCC1; COc1ccc(cc1F)CN2CCNCC2    		 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
    44255
    ZW7    		 2 C29 H24 F6 N2 O3 InChI=1S/C29H24F6N2O3/c30
    -28(31,32)18-10-8-16(9-11
    -18)20-6-1-2-7-21(20)26(3
    9)36-25(17-4-3-5-19(12-17
    )29(33,34)35)27(40)37-13-
    22-23(14-37)24(22)15-38/h
    1-12,22-25,38H,13-15H2,(H
    ,36,39)/t22-,23+,24+,25-/
    m0/s1;
    LLNURPOWMDHYAG-LIONHTAISA-N    		 OCC1[C@@H]2CN(C[C@H]12)C(=O)[C@@H](NC(=O
    )c3ccccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(
    F)(F)F; O=C(C(NC(=O)c1ccccc1c1ccc(cc1)C(
    F)(F)F)c1cccc(c1)C(F)(F)F)N1CC2C(CO)C2C1
    ; c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)N[C
    @@H](c3cccc(c3)C(F)(F)F)C(=O)N4C[C@@H]5[
    C@H](C4)C5CO; OCC1[CH]2CN(C[CH]12)C(=O)[
    CH](NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F)c5c
    ccc(c5)C(F)(F)F; c1ccc(c(c1)c2ccc(cc2)C(
    F)(F)F)C(=O)NC(c3cccc(c3)C(F)(F)F)C(=O)N
    4CC5C(C4)C5CO    		 N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
    44256
    ZWA    		 2 C29 H27 F6 N3 O2 InChI=1S/C29H27F6N3O2/c1-
    37(2)27(40)25(20-6-5-7-22
    (14-20)38-16-18(17-38)15-
    28(30,31)32)36-26(39)24-9
    -4-3-8-23(24)19-10-12-21(
    13-11-19)29(33,34)35/h3-1
    4,18,25H,15-17H2,1-2H3,(H
    ,36,39)/t25-/m0/s1;
    DGNFHHFZLNEVEL-VWLOTQADSA-N    		 CN(C)C(=O)C(c1cccc(c1)N2CC(C2)CC(F)(F)F)
    NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F; CN(C)C
    (=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)
    F)c3cccc(c3)N4CC(C4)CC(F)(F)F; CN(C)C(=O
    )[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F
    )c3cccc(c3)N4CC(C4)CC(F)(F)F; CN(C)C(=O)
    [C@H](c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)
    c3ccccc3c4ccc(cc4)C(F)(F)F; FC(F)(F)c1cc
    c(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)
    CC(F)(F)F)C(=O)N(C)C    		 N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
    44257
    ZWD
    CHEMBL463
    DB00345
    ZINC000000119344    		 0 C9 H10 N2 O3 InChI=1S/C9H10N2O3/c10-7-
    3-1-6(2-4-7)9(14)11-5-8(1
    2)13/h1-4H,5,10H2,(H,11,1
    4)(H,12,13);
    HSMNQINEKMPTIC-UHFFFAOYSA-N    		 Nc1ccc(cc1)C(=O)NCC(O)=O; O=C(NCC(=O)O)c
    1ccc(N)cc1; c1cc(ccc1C(=O)NCC(=O)O)N    		 N-(4-aminobenzoyl)glycine;
    Para-aminohippuric acid
    44258
    ZWE    		 4 C16 H12 F5 N5 O2 InChI=1S/C16H12F5N5O2/c1-
    6-9-2-7(17)3-10(18)12(9)2
    8-11(6)13(16(19,20)21)26-
    15(27)25-8-4-23-14(22)24-
    5-8/h2-5,13H,1H3,(H2,22,2
    3,24)(H2,25,26,27)/t13-/m
    1/s1;
    LGPNQALKGDDVBD-CYBMUJFWSA-N    		 Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(
    nc3)N)F)F; Cc1c(oc2c(F)cc(F)cc12)[C@@H](
    NC(=O)Nc3cnc(N)nc3)C(F)(F)F; Cc1c(oc2c(F
    )cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(
    F)F; Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=
    O)Nc3cnc(nc3)N)F)F; Nc1ncc(cn1)NC(=O)NC(
    c1oc2c(F)cc(F)cc2c1C)C(F)(F)F    		 N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
    44259
    ZWG    		 1 C19 H22 N4 O InChI=1S/C19H22N4O/c1-12(
    2)11-17(20)19(24)23-14-5-
    3-13(4-6-14)15-7-9-21-18-
    16(15)8-10-22-18/h3-10,12
    ,17H,11,20H2,1-2H3,(H,21,
    22)(H,23,24)/t17-/m1/s1;
    DQDRFKODMABANK-QGZVFWFLSA-N    		 CC(C)CC(C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3
    )N; CC(C)C[C@@H](N)C(=O)Nc1ccc(cc1)c2ccn
    c3[nH]ccc23; CC(C)CC(N)C(=O)Nc1ccc(cc1)c
    1ccnc2[NH]ccc12; CC(C)C[C@H](C(=O)Nc1ccc
    (cc1)c2ccnc3c2cc[nH]3)N; CC(C)C[CH](N)C(
    =O)Nc1ccc(cc1)c2ccnc3[nH]ccc23    		 N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide
    44260
    ZWH    		 1 C23 H28 N2 O10 Ru2 InChI=1S/C13H12N2.2C4H6O4
    .C2H4O2.2Ru/c1-3-7-12(8-4
    -1)14-11-15-13-9-5-2-6-10
    -13;2*5-3(6)1-2-4(7)8;1-2
    (3)4;;/h1-10H,11H2;2*3H,1
    -2H2,(H,7,8);2H,1H3;;/q4*
    -2;2*+4;
    GPMJGBXYFGQHON-UHFFFAOYSA-N    		 C[CH]1O[Ru]23O[CH](CCC(O)=O)O[Ru](O1)(O[
    CH](CCC(O)=O)O2)N(CN3c4ccccc4)c5ccccc5;
    C[C@H]1O[Ru]23O[C@H](CCC(O)=O)O[Ru](O1)(
    O[C@@H](CCC(O)=O)O2)N(CN3c4ccccc4)c5cccc
    c5; CC1O[Ru]234N(CN([Ru]2(O1)(OC(O3)CCC(
    =O)O)OC(O4)CCC(=O)O)c5ccccc5)c6ccccc6    		 [Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]
    44261
    ZWI
    CHEMBL1213508    		 4 C15 H33 N O3 S InChI=1S/C15H33NO3S/c1-4-
    5-6-7-8-9-10-11-13-16(2,3
    )14-12-15-20(17,18)19/h4-
    15H2,1-3H3;
    WKALLSVICJPZTM-UHFFFAOYSA-N    		 CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O;
    [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C; CC
    CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]    		 3-[decyl(dimethyl)ammonio]propane-1-sulfonate
    44262
    ZWK    		 4 C20 H21 N5 O InChI=1S/C20H21N5O/c1-14-
    4-2-3-5-17(14)20(26)25-10
    -8-24(9-11-25)16-6-7-18-1
    5(12-16)13-22-23-19(18)21
    /h2-7,12-13H,8-11H2,1H3,(
    H2,21,23);
    COJCNHAXOZJCNU-UHFFFAOYSA-N    		 Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c
    3; Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cn
    nc4N; O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(
    N)c2cc1    		 [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
    44263
    ZWL    		 1 C15 H14 N2 O5 Ru2 InChI=1S/C13H12N2.CH2O3.C
    H2O2.2Ru/c1-3-7-12(8-4-1)
    14-11-15-13-9-5-2-6-10-13
    ;2-1(3)4;2-1-3;;/h1-10H,1
    1H2;(H2,2,3,4);1H2;;/q-2;
    ;-2;2*+3/p-2;
    BRHWNNYPQHZNLT-UHFFFAOYSA-L    		 O=C1O[Ru]23OCO[Ru]2(O1)N(CN3c4ccccc4)c5c
    cccc5; c1ccc(cc1)N2CN([Ru]34[Ru]2(OCO3)O
    C(=O)O4)c5ccccc5; O=C1O[Ru@]23OCO[Ru@@]2
    (O1)N(CN3c4ccccc4)c5ccccc5    		 [Ru2(DPhF)(Formate)(CO3)]
    44264
    ZWN
    CHEMBL451532
    DB16859
    ZINC000008143604    		 2 C27 H32 O14 InChI=1S/C27H32O14/c1-10-
    20(32)22(34)24(36)26(37-1
    0)41-25-23(35)21(33)18(9-
    28)40-27(25)38-13-6-14(30
    )19-15(31)8-16(39-17(19)7
    -13)11-2-4-12(29)5-3-11/h
    2-7,10,16,18,20-30,32-36H
    ,8-9H2,1H3/t10-,16-,18+,2
    0-,21+,22+,23-,24+,25+,26
    -,27+/m0/s1;
    DFPMSGMNTNDNHN-ZPHOTFPESA-N    		 CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)O
    C(CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O; C[CH
    ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH
    ]2Oc3cc(O)c4C(=O)C[CH](Oc4c3)c5ccc(O)cc5
    )[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H](O
    [C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]
    2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5
    )[C@H](O)[C@H](O)[C@H]1O; Oc1ccc(cc1)C1C
    C(=O)c2c(O)cc(cc2O1)OC1OC(CO)C(O)C(O)C1O
    C1OC(C)C(O)C(O)C1O; C[C@H]1[C@@H]([C@H](
    [C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@
    H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5c
    cc(cc5)O)O)CO)O)O)O)O)O    		 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;
    Naringin
    44265
    ZWO    		 1 C16 H12 N2 O9 Ru2 InChI=1S/C13H12N2.3CH2O3.
    2Ru/c1-3-7-12(8-4-1)14-11
    -15-13-9-5-2-6-10-13;3*2-
    1(3)4;;/h1-10H,11H2;3*(H2
    ,2,3,4);;/q-2;;;;2*+4/p-6;
    TZCHHEUOTVFLIC-UHFFFAOYSA-H    		 c1ccc(cc1)N2CN([Ru]345[Ru]2(OC(=O)O3)(OC
    (=O)O4)OC(=O)O5)c6ccccc6; O=C1O[Ru]23OC(
    =O)O[Ru](O1)(OC(=O)O2)N(CN3c4ccccc4)c5cc
    ccc5    		 Ru2(DPhF)(CO3)3
    44266
    ZWP    		 1 C21 H21 N3 O InChI=1S/C21H21N3O/c1-4-2
    1(2,3)19-16(15-8-5-6-9-17
    (15)23-19)12-14-13-24-11-
    7-10-18(24)20(25)22-14/h4
    -9,11,13,23H,1,10,12H2,2-
    3H3;
    DUPBTPHDPVCZPP-UHFFFAOYSA-N    		 CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc
    4c([O-])n3; c1cccc4c1c(Cc2c[n+]3c(c(n2)[
    O-])CC=C3)c(C(C)(C)\C=C)n4; CC(C)(C=C)c1
    c(c2ccccc2[nH]1)Cc3c[n+]4c(c(n3)[O-])CC=
    C4    		 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
    44267
    ZWS    		 2 C23 H29 N3 O7 InChI=1S/C23H29N3O7/c1-4-
    15(2)18-11-16-7-8-24(23(3
    1)33-10-9-32-3)13-19(16)2
    6(22(18)30)17-5-6-20(27)2
    5(12-17)14-21(28)29/h5-6,
    11-12,15H,4,7-10,13-14H2,
    1-3H3,(H,28,29)/t15-/m1/s
    1;
    XFTKAVIYFGOXSI-OAHLLOKOSA-N    		 CCC(C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)
    C3=CN(C(=O)C=C3)CC(=O)O; CC[C@@H](C)C1=C
    C2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(C(=O
    )C=C3)CC(=O)O; CC[C@@H](C)C1=CC2=C(CN(CC
    2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C
    =C3; O=C(O)CN1C=C(C=CC1=O)N1C(=O)C(=CC=2
    CCN(CC1=2)C(=O)OCCOC)C(C)CC; CC[CH](C)C1
    =CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC
    (O)=O)C(=O)C=C3    		 [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
    44268
    ZWV    		 4 C28 H42 N8 O3 InChI=1S/C28H42N8O3/c1-3-
    4-21(7-12-37)32-27-26-23(
    33-28(29)34-27)17-31-36(2
    6)18-24-25(38-2)15-20(16-
    30-24)19-5-10-35(11-6-19)
    22-8-13-39-14-9-22/h15-17
    ,19,21-22,37H,3-14,18H2,1
    -2H3,(H3,29,32,33,34)/t21
    -/m0/s1;
    RZRJLAWKPZNKQG-NRFANRHFSA-N    		 CCCC(CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC
    4)C5CCOCC5)OC)nc(n1)N; CCC[C@@H](CCO)Nc1
    nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCO
    CC5)c12; CCC[C@@H](CCO)Nc1c2c(cnn2Cc3c(c
    c(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N; CCC
    [CH](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4C
    CN(CC4)C5CCOCC5)c12; CCCC(CCO)Nc1nc(N)nc
    2cnn(Cc3ncc(cc3OC)C3CCN(CC3)C3CCOCC3)c12    		 (3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
    44269
    ZWW    		 2 C50 H57 N5 O20 InChI=1S/C50H57N5O20/c1-2
    2-28(12-46(66)67)24(3-8-4
    2(58)59)34(52-22)18-38-31
    (15-49(72)73)26(5-10-44(6
    2)63)36(54-38)20-40-32(16
    -50(74)75)27(6-11-45(64)6
    5)37(55-40)19-39-30(14-48
    (70)71)25(4-9-43(60)61)35
    (53-39)17-33-29(13-47(68)
    69)23(21-51-33)2-7-41(56)
    57/h21,51-55H,2-20H2,1H3,
    (H,56,57)(H,58,59)(H,60,6
    1)(H,62,63)(H,64,65)(H,66
    ,67)(H,68,69)(H,70,71)(H,
    72,73)(H,74,75);
    HFYKODBGFFMGCY-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)Cc2c(c(c([nH]2)Cc3c(c(c([
    nH]3)Cc4c(c(c([nH]4)Cc5c(c(c[nH]5)CCC(=O
    )O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(
    =O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O;
    Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[
    nH]cc(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC
    (O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2
    CC(O)=O)c(CCC(O)=O)c1CC(O)=O    		 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
    44270
    ZWY
    CHEMBL259898
    DB05804
    ZINC000004096458    		 32 C19 H28 O5 S InChI=1S/C19H28O5S/c1-18-
    9-7-13(24-25(21,22)23)11-
    12(18)3-4-14-15-5-6-17(20
    )19(15,2)10-8-16(14)18/h3
    ,13-16H,4-11H2,1-2H3,(H,2
    1,22,23)/t13-,14-,15-,16-
    ,18-,19-/m0/s1;
    CZWCKYRVOZZJNM-USOAJAOKSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]
    34C)O[S](O)(=O)=O)[C@@H]1CCC2=O; C[C@]12
    CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(
    CC[C@@H](C4)OS(=O)(=O)O)C; C[C]12CC[CH]3
    [CH](CC=C4C[CH](CC[C]34C)O[S](O)(=O)=O)[
    CH]1CCC2=O; CC12CCC3C(C1CCC2=O)CC=C4C3(C
    CC(C4)OS(=O)(=O)O)C; O=S(=O)(O)OC1CCC2(C
    )C3CCC4(C)C(CCC4=O)C3CC=C2C1    		 17-oxoandrost-5-en-3beta-yl hydrogen sulfate;
    Dehydroepiandrosterone sulfate;
    DHEA sulfate;
    DHEA-S
    44271
    ZWZ    		 2 C7 H16 N2 O3 InChI=1S/C7H16N2O3/c1-3-5
    (10)7(12)6(11)4(2-8)9-3/h
    3-7,9-12H,2,8H2,1H3/t3-,4
    +,5+,6+,7+/m0/s1;
    AKIVXVRDQKFDJC-CQOGJGKDSA-N    		 CC1C(C(C(C(N1)CN)O)O)O; C[C@H]1[C@H]([C@
    H]([C@@H]([C@H](N1)CN)O)O)O; C[C@@H]1N[C
    @H](CN)[C@@H](O)[C@H](O)[C@@H]1O; C[CH]1
    N[CH](CN)[CH](O)[CH](O)[CH]1O; OC1C(O)C(
    O)C(NC1CN)C    		 (2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4,5-triol
    44272
    ZX0
    ZINC000058639118    		 1 C12 H22 N4 O6 S InChI=1S/C12H22N4O6S/c17-
    11(18)10-9(15-23(20,21)22
    )4-7-16(10)12(19)14-8-2-1
    -5-13-6-3-8/h8-10,13,15H,
    1-7H2,(H,14,19)(H,17,18)(
    H,20,21,22)/t8-,9+,10-/m0
    /s1;
    WWLDRJMXWRULQB-AEJSXWLSSA-N    		 C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=
    O)O; C1C[C@@H](CCNC1)NC(=O)N2CC[C@H]([C@
    H]2C(=O)O)NS(=O)(=O)O; O=S(=O)(O)NC2C(C(
    =O)O)N(C(=O)NC1CCCNCC1)CC2; OC(=O)[CH]1[
    CH](CCN1C(=O)N[CH]2CCCNCC2)N[S](O)(=O)=O
    ; OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@H]2CC
    CNCC2)N[S](O)(=O)=O    		 (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
    44273
    ZX1
    ZINC000058649659    		 1 C12 H22 N4 O6 S InChI=1S/C12H22N4O6S/c17-
    11(18)10-9(15-23(20,21)22
    )4-7-16(10)12(19)14-8-2-1
    -5-13-6-3-8/h8-10,13,15H,
    1-7H2,(H,14,19)(H,17,18)(
    H,20,21,22)/t8-,9-,10+/m1
    /s1;
    WWLDRJMXWRULQB-BBBLOLIVSA-N    		 C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=
    O)O; OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@@H
    ]2CCCNCC2)N[S](O)(=O)=O; O=S(=O)(O)NC2C(
    C(=O)O)N(C(=O)NC1CCCNCC1)CC2; C1C[C@H](C
    CNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(=O)
    (=O)O; OC(=O)[CH]1[CH](CCN1C(=O)N[CH]2CC
    CNCC2)N[S](O)(=O)=O    		 (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PROLINE
    44274
    ZX4    		 1 C25 H32 N10 O6 S InChI=1S/C25H32N10O6S/c26
    -19-16-21(30-9-29-19)35(1
    0-31-16)23-18(37)17(36)14
    (41-23)8-42-12-3-5-34(13(
    6-12)24(39)40)4-1-2-11-7-
    28-20-15(11)22(38)33-25(2
    7)32-20/h7,9-10,12-14,17-
    18,23,36-37H,1-6,8H2,(H,3
    9,40)(H2,26,29,30)(H4,27,
    28,32,33,38)/t12-,13-,14-
    ,17-,18-,23-/m1/s1;
    AOZGSZXCWJDLPF-LVEUASCASA-N    		 c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CC[C@H](C
    [C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H
    ](O4)n5cnc6c5ncnc6N)O)O; O=C(O)C1CC(CCN1
    CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc
    3c(N)ncnc32)C(O)C1O; c1c(c2c([nH]1)N=C(N
    C2=O)N)CCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)O; NC1=Nc2[nH]cc(CCCN3CC
    [CH](C[CH]3C(O)=O)SC[CH]4O[CH]([CH](O)[C
    H]4O)n5cnc6c(N)ncnc56)c2C(=O)N1; NC1=Nc2
    [nH]cc(CCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@
    H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncn
    c56)c2C(=O)N1    		 5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine
    44275
    ZX5
    CHEMBL1236988
    ZINC000038230544    		 2 C18 H25 N3 O4 InChI=1S/C18H25N3O4/c1-10
    -16(23)18(25)17(24)14(21-
    10)9-20-15(22)7-6-11-8-19
    -13-5-3-2-4-12(11)13/h2-5
    ,8,10,14,16-19,21,23-25H,
    6-7,9H2,1H3,(H,20,22)/t10
    -,14+,16+,17+,18+/m0/s1;
    QUTVJEWHGONWDR-YCIWZXPNSA-N    		 CC1C(C(C(C(N1)CNC(=O)CCc2c[nH]c3c2cccc3)
    O)O)O; O=C(NCC1NC(C(O)C(O)C1O)C)CCc3c2cc
    ccc2nc3; C[C@H]1[C@H]([C@H]([C@@H]([C@H]
    (N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O; C[C
    H]1N[CH](CNC(=O)CCc2c[nH]c3ccccc23)[CH](
    O)[CH](O)[CH]1O; C[C@@H]1N[C@H](CNC(=O)C
    Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H
    ]1O    		 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide
    44276
    ZX6
    ZINC000058649661    		 2 C17 H23 N3 O4 InChI=1S/C17H23N3O4/c1-9-
    15(22)17(24)16(23)13(20-9
    )8-19-14(21)6-10-7-18-12-
    5-3-2-4-11(10)12/h2-5,7,9
    ,13,15-18,20,22-24H,6,8H2
    ,1H3,(H,19,21)/t9-,13+,15
    +,16+,17+/m0/s1;
    SIWZFSDAFLUSGA-CXQPTDBTSA-N    		 C[C@@H]1N[C@H](CNC(=O)Cc2c[nH]c3ccccc23)
    [C@@H](O)[C@H](O)[C@@H]1O; C[C@H]1[C@H](
    [C@H]([C@@H]([C@H](N1)CNC(=O)Cc2c[nH]c3c
    2cccc3)O)O)O; O=C(NCC1NC(C(O)C(O)C1O)C)C
    c3c2ccccc2nc3; CC1C(C(C(C(N1)CNC(=O)Cc2c
    [nH]c3c2cccc3)O)O)O; C[CH]1N[CH](CNC(=O)
    Cc2c[nH]c3ccccc23)[CH](O)[CH](O)[CH]1O    		 2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
    44277
    ZX7
    ZINC000058649664    		 2 C16 H21 N3 O4 InChI=1S/C16H21N3O4/c1-8-
    13(20)15(22)14(21)12(18-8
    )7-17-16(23)11-6-9-4-2-3-
    5-10(9)19-11/h2-6,8,12-15
    ,18-22H,7H2,1H3,(H,17,23)
    /t8-,12+,13+,14+,15+/m0/s
    1;
    VHAWVXPAMQXIGT-LMYWXWJPSA-N    		 C[C@@H]1N[C@H](CNC(=O)c2[nH]c3ccccc3c2)[
    C@@H](O)[C@H](O)[C@@H]1O; O=C(NCC1NC(C(O
    )C(O)C1O)C)c3cc2ccccc2n3; C[CH]1N[CH](CN
    C(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]
    1O; CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3[nH]
    2)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@H]
    (N1)CNC(=O)c2cc3ccccc3[nH]2)O)O)O    		 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1H-indole-2-carboxamide
    44278
    ZX8
    ZINC000058649675    		 2 C16 H20 N2 O5 InChI=1S/C16H20N2O5/c1-8-
    13(19)15(21)14(20)10(18-8
    )7-17-16(22)12-6-9-4-2-3-
    5-11(9)23-12/h2-6,8,10,13
    -15,18-21H,7H2,1H3,(H,17,
    22)/t8-,10+,13+,14+,15+/m
    0/s1;
    WSXUKLGXIBOXHU-QFJYNZAASA-N    		 C[CH]1N[CH](CNC(=O)c2oc3ccccc3c2)[CH](O)
    [CH](O)[CH]1O; C[C@@H]1N[C@H](CNC(=O)c2o
    c3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O; CC
    1C(C(C(C(N1)CNC(=O)c2cc3ccccc3o2)O)O)O;
    C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=
    O)c2cc3ccccc3o2)O)O)O; O=C(c2oc1ccccc1c2
    )NCC3NC(C)C(O)C(O)C3O    		 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide
    44279
    ZX9
    ZINC000036417106    		 2 C20 H30 N2 O4 InChI=1S/C20H30N2O4/c1-12
    -17(23)19(25)18(24)15(22-
    12)11-21-20(26)16(14-9-5-
    6-10-14)13-7-3-2-4-8-13/h
    2-4,7-8,12,14-19,22-25H,5
    -6,9-11H2,1H3,(H,21,26)/t
    12-,15+,16+,17+,18+,19+/m
    0/s1;
    USPGDBVOHJFDBD-YFRSTRBHSA-N    		 CC1C(C(C(C(N1)CNC(=O)C(c2ccccc2)C3CCCC3)
    O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@H](N
    1)CNC(=O)[C@H](c2ccccc2)C3CCCC3)O)O)O; C
    [C@@H]1N[C@H](CNC(=O)[C@@H](C2CCCC2)c3cc
    ccc3)[C@@H](O)[C@H](O)[C@@H]1O; O=C(NCC1
    NC(C(O)C(O)C1O)C)C(c2ccccc2)C3CCCC3; C[C
    H]1N[CH](CNC(=O)[CH](C2CCCC2)c3ccccc3)[C
    H](O)[CH](O)[CH]1O    		 (2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide
    44280
    ZXA
    CHEMBL1236993    		 2 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c1-4-7
    (13)9(15)8(14)6(11-4)3-10
    -5(2)12/h4,6-9,11,13-15H,
    3H2,1-2H3,(H,10,12)/t4-,6
    +,7+,8+,9+/m0/s1;
    PCXCXTZASITUBF-GDJKBKKHSA-N    		 C[CH]1N[CH](CNC(C)=O)[CH](O)[CH](O)[CH]1
    O; C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H
    ](O)[C@@H]1O; CC1C(C(C(C(N1)CNC(=O)C)O)O
    )O; C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)C
    NC(=O)C)O)O)O; O=C(NCC1NC(C(O)C(O)C1O)C)
    C    		 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
    44281
    ZXB
    ZINC000058638590    		 2 C12 H17 N O3 InChI=1S/C12H17NO3/c14-10
    -7-13-9(11(15)12(10)16)6-
    8-4-2-1-3-5-8/h1-5,9-16H,
    6-7H2/t9-,10+,11+,12-/m0/
    s1;
    NDQBRGWFAQLRFZ-QCNOEVLYSA-N    		 O[CH]1CN[CH](Cc2ccccc2)[CH](O)[CH]1O; O[
    C@@H]1CN[C@@H](Cc2ccccc2)[C@@H](O)[C@H]1
    O; c1ccc(cc1)CC2C(C(C(CN2)O)O)O; OC1C(NC
    C(O)C1O)Cc2ccccc2; c1ccc(cc1)C[C@H]2[C@H
    ]([C@H]([C@@H](CN2)O)O)O    		 (2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol
    44282
    ZXC
    ZINC000006093591    		 1 C10 H7 N5 O S InChI=1S/C10H7N5OS/c16-10
    (6-2-1-3-17-6)15-9-7-8(12
    -4-11-7)13-5-14-9/h1-5H,(
    H2,11,12,13,14,15,16);
    AARNVVCHOMHOPP-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)Nc2c3c([nH]cn3)ncn2; O=C(N
    c1ncnc2[nH]cnc12)c3sccc3    		 N-(9H-purin-6-yl)thiophene-2-carboxamide
    44283
    ZXD    		 2 C8 H17 N O3 InChI=1S/C8H17NO3/c1-4(2)
    6-8(12)7(11)5(10)3-9-6/h4
    -12H,3H2,1-2H3/t5-,6+,7+,
    8-/m1/s1;
    WNBLNSHOIGFFFW-VGRMVHKJSA-N    		 CC(C)C1C(C(C(CN1)O)O)O; CC(C)[C@@H]1NC[C
    @@H](O)[C@H](O)[C@@H]1O; CC(C)[C@H]1[C@H
    ]([C@H]([C@@H](CN1)O)O)O; CC(C)[CH]1NC[C
    H](O)[CH](O)[CH]1O; OC1C(NCC(O)C1O)C(C)C    		 (2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol
    44284
    ZXE    		 1 C16 H14 N2 O8 Ru2 InChI=1S/C13H12N2.2CH2O3.
    CH2O2.2Ru/c1-3-7-12(8-4-1
    )14-11-15-13-9-5-2-6-10-1
    3;2*2-1(3)4;2-1-3;;/h1-10
    H,11H2;2*(H2,2,3,4);1H2;;
    /q-2;;;-2;2*+4/p-4;
    VXNQBXDONZSVPB-UHFFFAOYSA-J    		 c1ccc(cc1)N2CN([Ru]345[Ru]2(OCO3)(OC(=O)
    O4)OC(=O)O5)c6ccccc6; O=C1O[Ru]23OCO[Ru]
    (O1)(OC(=O)O2)N(CN3c4ccccc4)c5ccccc5    		 Ru2(DPhF)(CO3)2(Formate)
    44285
    ZXG
    ZINC000082430252    		 1 C15 H12 Br4 O5 S InChI=1S/C15H12Br4O5S/c1-
    15(2,7-3-9(16)13(20)10(17
    )4-7)8-5-11(18)14(12(19)6
    -8)24-25(21,22)23/h3-6,20
    H,1-2H3,(H,21,22,23);
    ZFFYEAWOYUGBMP-UHFFFAOYSA-N    		 Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O
    )c(Br)c2)(C)C; CC(C)(c1cc(c(c(c1)Br)O)Br
    )c2cc(c(c(c2)Br)OS(=O)(=O)O)Br; CC(C)(c1
    cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=
    O)c(Br)c2    		 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
    44286
    ZXH    		 1 C23 H28 Cl N3 O3 InChI=1S/C23H28ClN3O3/c1-
    23(13-30-12-20(23)28)27-6
    -4-14(5-7-27)18-8-16-10-2
    1(26-22(29)15-2-3-15)25-1
    1-17(16)9-19(18)24/h8-11,
    14-15,20,28H,2-7,12-13H2,
    1H3,(H,25,26,29)/t20-,23+
    /m0/s1;
    AUWBKRNKWPJDOB-NZQKXSOJSA-N    		 C[C]1(COC[CH]1O)N2CCC(CC2)c3cc4cc(NC(=O)
    C5CC5)ncc4cc3Cl; CC1(COCC1O)N2CCC(CC2)c3
    cc4cc(ncc4cc3Cl)NC(=O)C5CC5; C[C@]1(COC[
    C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=
    O)C5CC5; C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3
    cc4cc(NC(=O)C5CC5)ncc4cc3Cl; OC1COCC1(C)
    N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl    		 N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
    44287
    ZXI
    ZINC000002563302    		 1 C7 H8 I N InChI=1S/C7H8IN/c8-7-3-1-
    6(5-9)2-4-7/h1-4H,5,9H2;
    KCGZGJOBKAXVSU-UHFFFAOYSA-N    		 c1cc(ccc1CN)I; NCc1ccc(I)cc1; C(c1ccc(cc
    1)I)N    		 1-(4-iodophenyl)methanamine;
    4-Iodobenzylamine
    44288
    ZXJ    		 1 C15 H14 O2 S InChI=1S/C15H14O2S/c1-15(
    2)8-9-7-12(14(16)17)18-13
    (9)10-5-3-4-6-11(10)15/h3
    -7H,8H2,1-2H3,(H,16,17);
    PTOBLWZWMMBLGH-UHFFFAOYSA-N    		 CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C; O=C(O)
    c1cc2CC(C)(C)c3ccccc3c2s1; CC1(C)Cc2cc(s
    c2c3ccccc13)C(O)=O    		 (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
    44289
    ZXL    		 2 C27 H32 Cl N5 O3 InChI=1S/C27H32ClN5O3/c1-
    27(15-36-14-24(27)34)33-5
    -3-16(4-6-33)21-7-17-9-25
    (29-11-18(17)8-23(21)28)3
    1-26(35)22-10-20(22)19-12
    -30-32(2)13-19/h7-9,11-13
    ,16,20,22,24,34H,3-6,10,1
    4-15H2,1-2H3,(H,29,31,35)
    /t20-,22+,24+,27-/m1/s1;
    ZQNPWSJRKWOXCM-LQZFSELZSA-N    		 Cn1cc(cn1)[CH]2C[CH]2C(=O)Nc3cc4cc(C5CCN
    (CC5)[C]6(C)COC[CH]6O)c(Cl)cc4cn3; C[C@]
    1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3C
    l)NC(=O)[C@H]5C[C@@H]5c6cnn(c6)C; CC1(CO
    CC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C
    5CC5c6cnn(c6)C; Cn1cc(cn1)[C@H]2C[C@@H]2
    C(=O)Nc3cc4cc(C5CCN(CC5)[C@]6(C)COC[C@@H
    ]6O)c(Cl)cc4cn3; OC1COCC1(C)N1CCC(CC1)c1
    cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl    		 (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide
    44290
    ZXM
    CHEMBL3586553
    ZINC000207098125    		 10 C11 H13 B N4 O5 S InChI=1S/C11H13BN4O5S/c17
    -10(4-7-2-1-3-22-7)13-9(1
    2(20)21)6-16-5-8(11(18)19
    )14-15-16/h1-3,5,9,20-21H
    ,4,6H2,(H,13,17)(H,18,19)
    /t9-/m0/s1;
    ZXGRTNOGXAKRBS-VIFPVBQESA-N    		 B(C(Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
    ; OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2s
    ccc2; O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2s
    ccc2; B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2
    cccs2)(O)O; OB(O)[CH](Cn1cc(nn1)C(O)=O)N
    C(=O)Cc2sccc2    		 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
    44291
    ZXN    		 3 C14 H16 N3 O5 P InChI=1S/C14H16N3O5P/c1-1
    0-14(18)13(8-16-17-12-5-3
    -2-4-6-12)11(7-15-10)9-22
    -23(19,20)21/h2-8,17-18H,
    9H2,1H3,(H2,19,20,21)/b16
    -8+;
    VZZGBIJWEDOPQL-LZYBPNLTSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/Nc2ccccc2)
    O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NNc2ccccc2
    )O; Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)
    c1O; Cc1ncc(CO[P](O)(O)=O)c(/C=N/Nc2cccc
    c2)c1O    		 [6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
    44292
    ZXP    		 1 C26 H33 Cl N4 O4 InChI=1S/C26H33ClN4O4/c1-
    25(16-35-15-22(25)32)31-6
    -4-30(5-7-31)21-11-17-12-
    23(28-14-18(17)10-20(21)2
    7)29-24(33)19-13-26(19)2-
    8-34-9-3-26/h10-12,14,19,
    22,32H,2-9,13,15-16H2,1H3
    ,(H,28,29,33)/t19-,22+,25
    -/m1/s1;
    ISEBFQYGEPKLRU-RZTXVSJASA-N    		 C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)
    [CH]5CC56CCOCC6)ncc4cc3Cl; CC1(COCC1O)N2
    CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CC
    OCC6; C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4
    cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl; C[C
    @]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc
    3Cl)NC(=O)[C@H]5CC56CCOCC6; OC1COCC1(C)N
    1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2
    cc1Cl    		 (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
    44293
    ZXQ
    CHEMBL5172356    		 3 C13 H16 B N O5 S InChI=1S/C13H16BNO5S/c16-
    12(8-10-4-2-6-21-10)15-11
    -5-1-3-9(7-13(17)18)20-14
    (11)19/h1-4,6,9,11,19H,5,
    7-8H2,(H,15,16)(H,17,18)/
    t9-,11+/m1/s1;
    JQVILEFLUQMOSI-KOLCDFICSA-N    		 B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O;
    OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
    ; OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc
    2sccc2; O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1ccc
    s1; B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O
    )Cc2cccs2)O    		 {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
    44294
    ZXT    		 1 C17 H22 N4 O3 S2 InChI=1S/C17H22N4O3S2/c1-
    12-11-18-17(25-12)19-16(2
    2)14-10-13(26(23,24)20(2)
    3)6-7-15(14)21-8-4-5-9-21
    /h6-7,10-11H,4-5,8-9H2,1-
    3H3,(H,18,19,22);
    QPKGRLIYJGBKJL-UHFFFAOYSA-N    		 Cc1cnc(s1)NC(=O)c2cc(ccc2N3CCCC3)S(=O)(=
    O)N(C)C; CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c
    (c1)C(=O)Nc3sc(C)cn3    		 5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide
    44295
    ZXU    		 1 C36 H32 N2 O12 InChI=1S/C36H32N2O12/c39-
    22-7-2-19(3-8-22)14-24(38
    -31(46)11-5-20-4-9-25(41)
    27(43)15-20)36(48)37-12-1
    -13-49-35-33(47)32-29(45)
    17-23(40)18-30(32)50-34(3
    5)21-6-10-26(42)28(44)16-
    21/h2-11,15-18,24,39-45H,
    1,12-14H2,(H,37,48)(H,38,
    46)/b11-5+/t24-/m0/s1;
    IRVRXEMGBYHLMY-REHZOHHSSA-N    		 c1cc(ccc1C[C@@H](C(=O)NCCCOC2=C(Oc3cc(cc
    (c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)/C=C/c5
    ccc(c(c5)O)O)O; c1cc(ccc1CC(C(=O)NCCCOC2
    =C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC
    (=O)C=Cc5ccc(c(c5)O)O)O; Oc1ccc(C[CH](NC
    (=O)C=Cc2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4
    cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1; N(C
    (C(=O)NCCCOC=1C(=O)c3c(OC=1c2ccc(c(c2)O)
    O)cc(cc3O)O)Cc4ccc(cc4)O)C(=O)[C@H]=[C@H
    ]c5ccc(c(c5)O)O; Oc1ccc(C[C@H](NC(=O)/C=
    C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)
    cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1    		 N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl )prop-2-enoyl]-L-tyrosinamide;
    synthetic Montbretin A analogue
    44296
    ZXW    		 0 C15 H24 N7 O15 P3 S InChI=1S/C15H24N7O15P3S/c
    16-6(15(26)27)1-18-8(23)3
    -41-40(32,33)37-39(30,31)
    36-38(28,29)34-2-7-10(24)
    11(25)14(35-7)22-5-21-9-1
    2(17)19-4-20-13(9)22/h4-7
    ,10-11,14,24-25H,1-3,16H2
    ,(H,18,23)(H,26,27)(H,28,
    29)(H,30,31)(H,32,33)(H2,
    17,19,20)/t6-,7+,10+,11+,
    14+/m0/s1;
    XOFIPCWNRZKVRI-LTOLZBHSSA-N    		 N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[
    P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)
    (O)SCC(=O)NCC(C(=O)O)N)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NC[C@@H]
    (C(=O)O)N)O)O)N; NC(CNC(CSP(OP(OP(=O)(O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O
    )=O)=O)C=O; N[CH](CNC(=O)CS[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23)C(O)=O    		 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
    44297
    ZXX    		 1 C22 H32 N4 O6 InChI=1S/C22H32N4O6/c1-13
    (2)19(23-14(3)27)20(29)24
    -18(12-15-7-5-8-16(28)11-
    15)21(30)26-10-6-9-17(25-
    26)22(31)32-4/h5,7-8,11,1
    3,17-19,25,28H,6,9-10,12H
    2,1-4H3,(H,23,27)(H,24,29
    )/t17-,18-,19-/m0/s1;
    IUZKEOQGDGPKJY-FHWLQOOXSA-N    		 COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)
    c2)NC(=O)[CH](NC(C)=O)C(C)C; O=C(N1CCCC(
    N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(C)=
    O)C(C)C; COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H
    ](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)
    C; CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O
    )C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)C; CC(
    C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)
    C(=O)OC)NC(=O)C    		 methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
    44298
    ZXY    		 1 C32 H30 N2 O11 InChI=1S/C32H30N2O11/c35-
    19-15-25(40)28-26(16-19)4
    5-30(18-6-8-22(37)24(39)1
    4-18)31(29(28)42)44-12-2-
    10-33-32(43)20-3-1-11-34(
    20)27(41)9-5-17-4-7-21(36
    )23(38)13-17/h4-9,13-16,2
    0,35-40H,1-3,10-12H2,(H,3
    3,43)/b9-5+/t20-/m0/s1;
    MYJPTGWVMBCTRI-MRSBXDGLSA-N    		 N4(C(C(=O)NCCCOC=1C(c3c(OC=1c2ccc(c(c2)O
    )O)cc(cc3O)O)=O)CCC4)C(=O)[C@H]=[C@H]c5c
    cc(c(c5)O)O; Oc1cc(O)c2C(=O)C(=C(Oc2c1)c
    3ccc(O)c(O)c3)OCCCNC(=O)[CH]4CCCN4C(=O)C
    =Cc5ccc(O)c(O)c5; Oc1cc(O)c2C(=O)C(=C(Oc
    2c1)c3ccc(O)c(O)c3)OCCCNC(=O)[C@@H]4CCCN
    4C(=O)/C=C/c5ccc(O)c(O)c5; c1cc(c(cc1/C=
    C/C(=O)N2CCC[C@H]2C(=O)NCCCOC3=C(Oc4cc(c
    c(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O; c1cc(c(
    cc1C=CC(=O)N2CCCC2C(=O)NCCCOC3=C(Oc4cc(c
    c(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O    		 N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide;
    Montbretin A analogue M06-MbA
    44299
    ZXZ
    CHEMBL60376
    ZINC000000032147    		 4 C11 H11 N O InChI=1S/C11H11NO/c1-8-7-
    11(13)12(2)10-6-4-3-5-9(8
    )10/h3-7H,1-2H3;
    CEONKCOBRZOYJS-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1cccc2)C; CN1C(=O)C=C(C)c
    2ccccc12; O=C2C=C(c1c(cccc1)N2C)C    		 1,4-dimethylquinolin-2(1H)-one
    44300
    ZY0
    CHEMBL501958
    ZINC000038998461    		 1 C34 H35 F3 N4 O3 InChI=1S/C34H35F3N4O3/c1-
    2-24-13-14-39-32-27(24)18
    -25(19-29(32)41-15-7-12-3
    1(41)43)33(44)40-28(17-22
    -8-4-3-5-9-22)30(42)21-38
    -20-23-10-6-11-26(16-23)3
    4(35,36)37/h3-6,8-11,13-1
    4,16,18-19,28,30,38,42H,2
    ,7,12,15,17,20-21H2,1H3,(
    H,40,44)/t28-,30+/m0/s1;
    YDNCUOPJVVQEMT-MFMCTBQISA-N    		 FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc2c(
    nccc2CC)c(c3)N4C(=O)CCC4)Cc5ccccc5; CCc1
    ccnc2c(cc(cc12)C(=O)N[CH](Cc3ccccc3)[CH]
    (O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O; CCc1
    ccnc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4
    )C(CNCc5cccc(c5)C(F)(F)F)O; CCc1ccnc2c1c
    c(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C
    @@H](CNCc5cccc(c5)C(F)(F)F)O; CCc1ccnc2c
    (cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)
    CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O    		 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
    44301
    ZY1
    CHEMBL539436
    ZINC000038998652    		 1 C32 H38 N4 O5 S InChI=1S/C32H38N4O5S/c1-4
    -24-21-36-13-14-42(39,40)
    35(2)29-18-25(17-27(24)31
    (29)36)32(38)34-28(16-22-
    9-6-5-7-10-22)30(37)20-33
    -19-23-11-8-12-26(15-23)4
    1-3/h5-12,15,17-18,21,28,
    30,33,37H,4,13-14,16,19-2
    0H2,1-3H3,(H,34,38)/t28-,
    30+/m0/s1;
    MNGUVHPNHVMEDL-MFMCTBQISA-N    		 O=C(c2cc3c1n(cc(c1c2)CC)CCS(=O)(=O)N3C)N
    C(Cc4ccccc4)C(O)CNCc5cccc(OC)c5; CCc1cn2
    c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4cc
    ccc4)C(CNCc5cccc(c5)OC)O; CCc1cn2CC[S](=
    O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4cccc
    c4)[CH](O)CNCc5cccc(OC)c5; CCc1cn2CC[S](
    =O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4c
    cccc4)[C@H](O)CNCc5cccc(OC)c5; CCc1cn2c3
    c1cc(cc3[N@](S(=O)(=O)CC2)C)C(=O)N[C@@H]
    (Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O    		 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
    44302
    ZY2
    ZINC000038998944    		 1 C32 H41 N5 O5 S InChI=1S/C32H41N5O5S/c1-4
    -36-13-14-37-15-16-43(40,
    41)35(2)28-19-25(20-29(36
    )31(28)37)32(39)34-27(18-
    23-9-6-5-7-10-23)30(38)22
    -33-21-24-11-8-12-26(17-2
    4)42-3/h5-12,17,19-20,27,
    30,33,38H,4,13-16,18,21-2
    2H2,1-3H3,(H,34,39)/t27-,
    30+/m0/s1;
    UKAHVQYVCSVAKY-BHBYDHKZSA-N    		 CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC
    (Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C; CCN1CC
    N2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@
    H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C;
    O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5
    cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5; CCN1C
    CN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C
    @@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5;
    CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=
    O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
    44303
    ZY3
    ZINC000038998991    		 1 C31 H40 N4 O5 S InChI=1S/C31H40N4O5S/c1-4
    -33-27-18-24(19-29-26(27)
    14-9-15-41(38,39)35(29)2)
    31(37)34-28(17-22-10-6-5-
    7-11-22)30(36)21-32-20-23
    -12-8-13-25(16-23)40-3/h5
    -8,10-13,16,18-19,28,30,3
    2-33,36H,4,9,14-15,17,20-
    21H2,1-3H3,(H,34,37)/t28-
    ,30+/m0/s1;
    JAQQVYMOVUUAHB-MFMCTBQISA-N    		 CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[
    CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4; CC
    Nc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@
    @H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4; C
    CNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)N[C@@H]
    (Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O; O=C
    (c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3c
    cccc3)C(O)CNCc4cccc(OC)c4; CCNc1cc(cc2c1
    CCCS(=O)(=O)N2C)C(=O)NC(Cc3ccccc3)C(CNCc
    4cccc(c4)OC)O    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
    44304
    ZY4
    ZINC000038998945    		 1 C29 H38 N4 O6 S InChI=1S/C29H38N4O6S/c1-3
    -33-18-21-11-14-40(37,38)
    32(2)24-16-22(17-25(33)27
    (21)24)28(34)31-26(15-20-
    7-5-4-6-8-20)29(35,36)19-
    30-23-9-12-39-13-10-23/h4
    -8,16-18,23,26,30,35-36H,
    3,9-15,19H2,1-2H3,(H,31,3
    4)/t26-/m0/s1;
    LMEDJLLRHRUTJN-SANMLTNESA-N    		 CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N
    C(Cc4ccccc4)C(CNC5CCOCC5)(O)O; CCn1cc2CC
    [S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc
    4ccccc4)C(O)(O)CNC5CCOCC5; O=C(NC(Cc1ccc
    cc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)
    S(=O)(=O)CC4)c5)CC; CCn1cc2c3c1cc(cc3N(S
    (=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(C
    NC5CCOCC5)(O)O; CCn1cc2CC[S](=O)(=O)N(C)
    c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(
    O)CNC5CCOCC5    		 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
    44305
    ZY5
    CHEMBL1162395
    ZINC000040950313    		 10 C18 H18 N2 O2 InChI=1S/C18H18N2O2/c1-22
    -17-11-16(21)7-6-13(17)10
    -14-4-3-9-20-18(14)15-5-2
    -8-19-12-15/h2,5-8,10-12,
    21H,3-4,9H2,1H3/b14-10+;
    KXAAIPFSUGPVMQ-GXDHUFHOSA-N    		 COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3; COc1
    cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O; Oc1ccc(
    c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3; COc1cc(
    O)ccc1C=C2CCCN=C2c3cccnc3; COc1cc(ccc1C=
    C2CCCN=C2c3cccnc3)O    		 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
    44306
    ZY6
    CHEMBL562314
    DB08774
    ZINC000039001862    		 1 C17 H19 N5 O InChI=1S/C17H19N5O/c18-8-
    13-11-22(6-7-23-13)16-14(
    12-4-2-1-3-5-12)9-19-17-1
    5(16)10-20-21-17/h1-5,9-1
    0,13H,6-8,11,18H2,(H,19,2
    0,21)/t13-/m0/s1;
    YBRZCAKSBYWZTC-ZDUSSCGKSA-N    		 n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN; c
    1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[n
    H]3; NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4c
    cccc4; NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4
    ccccc4; c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN
    )cn[nH]3    		 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
    44307
    ZY7
    CHEMBL134713
    DB05708
    ZINC000000000860    		 10 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-22
    -17-8-7-14(18(12-17)23-2)
    11-15-5-4-10-21-19(15)16-
    6-3-9-20-13-16/h3,6-9,11-
    13H,4-5,10H2,1-2H3/b15-11
    +;
    RPYWXZCFYPVCNQ-RVDMUPIBSA-N    		 COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1; O
    (c1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3)C
    ; COc1ccc(c(c1)OC)\C=C\2/CCCN=C2c3cccnc3
    ; COc1ccc(c(c1)OC)C=C2CCCN=C2c3cccnc3; C
    Oc1ccc(C=C2CCCN=C2c3cccnc3)c(OC)c1    		 (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE
    44308
    ZY8
    CHEMBL100940
    ZINC000003874478    		 8 C26 H25 N O4 InChI=1S/C26H25NO4/c28-18
    -8-7-15-11-20-26(29)12-17
    -16-3-1-2-4-19(16)30-22(1
    7)24-25(26,21(15)23(18)31
    -24)9-10-27(20)13-14-5-6-
    14/h1-4,7-8,14,20,24,28-2
    9H,5-6,9-13H2/t20-,24+,25
    +,26-/m1/s1;
    ZHVWWEYETMPAMX-IFKAHUTRSA-N    		 c1ccc2c(c1)c3c(o2)C4C56CCN(C(C5(C3)O)Cc7
    c6c(c(cc7)O)O4)CC8CC8; Oc1ccc2C[CH]3N(CC
    [C]45[CH](Oc1c24)c6oc7ccccc7c6C[C]35O)CC
    8CC8; c1ccc2c(c1)c3c(o2)[C@H]4[C@@]56CCN
    ([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC
    8CC8; Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc
    1c24)c6oc7ccccc7c6C[C@@]35O)CC8CC8; OC12
    Cc3c(oc4ccccc43)C3Oc4c(O)ccc5CC1N(CC1CC1
    )CCC32c54    		 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol
    44309
    ZY9
    ZINC000035269649    		 0 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c8-4-5-
    2-1-3-6(9-5)7(10)11/h1-3H
    ,4,8H2,(H,10,11);
    KKWKBQBRQWNTPN-UHFFFAOYSA-N    		 NCc1cccc(n1)C(O)=O; c1cc(nc(c1)C(=O)O)CN 6-(aminomethyl)pyridine-2-carboxylic acid
    44310
    ZYA
    CHEMBL68828
    DB08775
    ZINC000026272137    		 1 C21 H23 F N2 O5 InChI=1S/C21H23FN2O5/c1-1
    4(19(26)12-22)23-20(27)18
    (11-15-7-9-17(25)10-8-15)
    24-21(28)29-13-16-5-3-2-4
    -6-16/h2-10,14,18,25H,11-
    13H2,1H3,(H,23,27)(H,24,2
    8)/t14-,18-/m0/s1;
    RYABQRLJLIHDIP-KSSFIOAISA-N    		 CC(C(=O)CF)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=
    O)OCc2ccccc2; C[C@H](NC(=O)[C@H](Cc1ccc(
    O)cc1)NC(=O)OCc2ccccc2)C(=O)CF; C[CH](NC
    (=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C
    (=O)CF; FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc
    1)Cc2ccc(O)cc2)C; CC(C(=O)CF)NC(=O)C(Cc1
    ccc(cc1)O)NC(=O)OCc2ccccc2    		 BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE;
    Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-L-tyrosinamide
    44311
    ZYB
    ZINC000012649842    		 0 C7 H7 F N2 O InChI=1S/C7H7FN2O/c8-6-3-
    1-5(2-4-6)7(9)10-11/h1-4,
    11H,(H2,9,10);
    OSUPWUQRPLIJKX-UHFFFAOYSA-N    		 NC(=N\O)/c1ccc(F)cc1; NC(=NO)c1ccc(F)cc1
    ; c1cc(ccc1C(=NO)N)F; c1cc(ccc1/C(=N/O)/
    N)F; Fc1ccc(C(=N\O)\N)cc1    		 4-Fluorobenzamidoxime
    44312
    ZYC
    CHEMBL286796
    DB11285
    ZINC000000160496    		 7 C12 H14 O4 InChI=1S/C12H14O4/c1-3-16
    -12(14)7-5-9-4-6-10(13)11
    (8-9)15-2/h4-8,13H,3H2,1-
    2H3/b7-5+;
    ATJVZXXHKSYELS-FNORWQNLSA-N    		 CCOC(=O)C=Cc1ccc(c(c1)OC)O; CCOC(=O)/C=C
    /c1ccc(c(c1)OC)O; CCOC(=O)\C=C\c1ccc(O)c
    (OC)c1; CCOC(=O)C=Cc1ccc(O)c(OC)c1; O=C(
    OCC)\C=C\c1cc(OC)c(O)cc1    		 ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
    ethyl ferulate
    44313
    ZYD
    ZINC000095920986    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-20-2
    2(18-23(28)19-25(20)29)13
    -12-21-10-8-16-27(17-9-11
    -24(21)27)15-7-5-4-6-14-2
    6(2,3)30/h12-13,23-25,28-
    30H,1,4-11,14-19H2,2-3H3/
    b21-12+,22-13-/t23-,24+,2
    5+,27-/m1/s1;
    FJGYNKGWOKETAA-AXVRRUDCSA-N    		 CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C
    /C=C3/C[C@@H](O)C[C@H](O)C3=C; OC3C(=C)\
    C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC
    (O)C3; CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC
    (C3=C)O)O)CCC2)O; CC(C)(CCCCCC[C@@]12CCC
    [C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)
    O)/CCC2)O; CC(C)(O)CCCCCC[C]12CCC[CH]1C(
    CCC2)=CC=C3C[CH](O)C[CH](O)C3=C    		 (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
    44314
    ZYE
    CHEMBL529838
    ZINC000038998431    		 1 C33 H38 N4 O4 InChI=1S/C33H38N4O4/c1-3-
    36-16-14-27-29(36)19-25(2
    0-30(27)37-15-8-13-32(37)
    39)33(40)35-28(18-23-9-5-
    4-6-10-23)31(38)22-34-21-
    24-11-7-12-26(17-24)41-2/
    h4-7,9-12,14,16-17,19-20,
    28,31,34,38H,3,8,13,15,18
    ,21-22H2,1-2H3,(H,35,40)/
    t28-,31+/m0/s1;
    BARAICYUEPEIRD-QCENPCRXSA-N    		 CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](C
    c4ccccc4)[C@H](O)CNCc5cccc(OC)c5; CCn1cc
    c2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4cccc
    c4)[C@@H](CNCc5cccc(c5)OC)O; CCn1ccc2c1c
    c(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5
    cccc(c5)OC)O; CCn1ccc2c1cc(cc2N3CCCC3=O)
    C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC
    )c5; O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3c
    cccc3)C(O)CNCc4cccc(OC)c4)CCC5    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
    44315
    ZYF
    ZINC000098209684    		 3 C37 H53 N5 O12 InChI=1S/C37H53N5O12/c1-2
    5(23-31(44)38-27-16-11-14
    -22-42(52)36(27)49)54-37(
    50)28(39-34(48)29-24-53-3
    5(40-29)26-15-9-10-18-30(
    26)43)17-12-13-21-41(51)3
    2(45)19-7-5-3-2-4-6-8-20-
    33(46)47/h7,9-10,15,18-19
    ,25,27-29,43,51-52H,2-6,8
    ,11-14,16-17,20-24H2,1H3,
    (H,38,44)(H,39,48)(H,46,4
    7)/b19-7-/t25-,27-,28-,29
    -/m0/s1;
    DRNVRDPDTBNRNR-SFCJKLQFSA-N    		 C[C@@H](CC(=O)N[C@H]1CCCCN(C1=O)O)OC(=O)
    [C@H](CCCCN(C(=O)/C=C\CCCCCCCC(=O)O)O)NC
    (=O)[C@@H]2COC(=N2)c3ccccc3O; O=C(NC(C(=
    O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)CCCCN(O)C
    (=O)\C=C/CCCCCCCC(=O)O)C2N=C(OC2)c3c(O)c
    ccc3; C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)OC(
    =O)[CH](CCCCN(O)C(=O)C=CCCCCCCCC(O)=O)NC
    (=O)[CH]2COC(=N2)c3ccccc3O; C[C@@H](CC(=
    O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(
    O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2C
    OC(=N2)c3ccccc3O; CC(CC(=O)NC1CCCCN(C1=O
    )O)OC(=O)C(CCCCN(C(=O)C=CCCCCCCCC(=O)O)O
    )NC(=O)C2COC(=N2)c3ccccc3O
    44316
    ZYG
    ZINC000098209685    		 1 C35 H53 N5 O12 InChI=1S/C35H53N5O12/c1-2
    3(21-29(42)36-25-14-9-12-
    20-40(50)34(25)47)52-35(4
    8)26(37-32(46)27-22-51-33
    (38-27)24-13-7-8-16-28(24
    )41)15-10-11-19-39(49)30(
    43)17-5-3-2-4-6-18-31(44)
    45/h7-8,13,16,23,25-27,35
    ,41,48-50H,2-6,9-12,14-15
    ,17-22H2,1H3,(H,36,42)(H,
    37,46)(H,44,45)/t23-,25-,
    26-,27-,35+/m0/s1;
    IAYIKQLBDQWIRR-QMSOLXAJSA-N    		 C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)O[CH](O)[
    CH](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[CH
    ]2COC(=N2)c3ccccc3O; O=C(NC(CCCCN(O)C(=O
    )CCCCCCCC(=O)O)C(O)OC(C)CC(=O)NC1C(=O)N(
    O)CCCC1)C2N=C(OC2)c3c(O)cccc3; CC(CC(=O)
    NC1CCCCN(C1=O)O)OC(C(CCCCN(C(=O)CCCCCCCC
    (=O)O)O)NC(=O)C2COC(=N2)c3ccccc3O)O; C[C
    @@H](CC(=O)N[C@H]1CCCCN(C1=O)O)O[C@H]([C
    @H](CCCCN(C(=O)CCCCCCCC(=O)O)O)NC(=O)[C@
    @H]2COC(=N2)c3ccccc3O)O; C[C@@H](CC(=O)N
    [C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN
    (O)C(=O)CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=
    N2)c3ccccc3O
    44317
    ZYH
    CHEMBL1615314
    ZINC000064746721    		 1 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c32-2
    4(19-7-8-21-22(15-19)33-2
    3(28-21)18-5-2-1-3-6-18)3
    1-16-20(17-31)29-11-13-30
    (14-12-29)25-26-9-4-10-27
    -25/h4,7-10,15,18,20H,1-3
    ,5-6,11-14,16-17H2;
    IABLYMUVWHQTGC-UHFFFAOYSA-N    		 O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(
    oc5c4)C6CCCCC6; O=C(c1ccc2nc(oc2c1)C3CCC
    CC3)N6CC(N5CCN(c4ncccn4)CC5)C6; c1cnc(nc
    1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n
    5)C6CCCCC6    		 (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
    44318
    ZYI
    CHEMBL1689794    		 2 C14 H15 Cl N2 O2 InChI=1S/C14H15ClN2O2/c15
    -10-5-6-12-11(8-10)16-14(
    19-12)17-13(18)7-9-3-1-2-
    4-9/h5-6,8-9H,1-4,7H2,(H,
    16,17,18);
    QXFNONNLQZPIAQ-UHFFFAOYSA-N    		 Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1; c1cc2c(
    cc1Cl)nc(o2)NC(=O)CC3CCCC3; Clc1cc2nc(oc
    2cc1)NC(=O)CC3CCCC3    		 N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
    44319
    ZYJ
    ZINC000066157148    		 0 C14 H18 N2 O5 InChI=1S/C14H18N2O5/c1-19
    -12-4-3-9(5-13(12)20-2)7-
    16-21-10-6-11(14(17)18)15
    -8-10/h3-5,7,10-11,15H,6,
    8H2,1-2H3,(H,17,18)/b16-7
    +/t10-,11+/m1/s1;
    JZPOVOVBIVKIMT-HJILZNIMSA-N    		 O=C(O)C2NCC(O\N=C\c1ccc(OC)c(OC)c1)C2; C
    Oc1ccc(cc1OC)/C=N/O[C@@H]2C[C@H](NC2)C(=
    O)O; COc1ccc(cc1OC)C=NOC2CC(NC2)C(=O)O;
    COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)c
    c1OC; COc1ccc(C=NO[CH]2CN[CH](C2)C(O)=O)
    cc1OC    		 (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline
    44320
    ZYK
    ZINC000066157149    		 0 C14 H18 N2 O6 InChI=1S/C14H18N2O6/c1-20
    -11-4-3-8(5-12(11)21-2)13
    (17)16-22-9-6-10(14(18)19
    )15-7-9/h3-5,9-10,15H,6-7
    H2,1-2H3,(H,16,17)(H,18,1
    9)/t9-,10+/m1/s1;
    WPKMWFSKVVSYBX-ZJUUUORDSA-N    		 COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C
    (O)=O; COc1ccc(cc1OC)C(=O)NO[CH]2CN[CH](
    C2)C(O)=O; COc1ccc(cc1OC)C(=O)NO[C@@H]2C
    [C@H](NC2)C(=O)O; COc1ccc(cc1OC)C(=O)NOC
    2CC(NC2)C(=O)O; O=C(NOC1CC(C(=O)O)NC1)c2
    ccc(OC)c(OC)c2    		 (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline;
    3,4-dimethoxybenzamidoxy proline
    44321
    ZYL
    CHEMBL2063256
    ZINC000084669316    		 1 C19 H23 N O5 InChI=1S/C19H23NO5/c1-2-3
    -4-5-11-25-15-8-6-7-14(12
    -15)13-20-10-9-16(21)17(1
    8(20)22)19(23)24/h6-10,12
    ,21H,2-5,11,13H2,1H3,(H,2
    3,24);
    IEFKPWNGVIDYEA-UHFFFAOYSA-N    		 O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc
    2; CCCCCCOc1cccc(c1)CN2C=CC(=C(C2=O)C(=O
    )O)O; CCCCCCOc1cccc(CN2C=CC(=C(C(O)=O)C2
    =O)O)c1    		 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
    44322
    ZYM
    ZINC000084669313    		 1 C19 H19 N O5 InChI=1S/C19H19NO5/c21-17
    (19(23)24)13-18(22)20-11-
    5-7-14-6-4-10-16(12-14)25
    -15-8-2-1-3-9-15/h1-4,6,8
    -10,12H,5,7,11,13H2,(H,20
    ,22)(H,23,24);
    SJGQLSMZNBWNEL-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O
    )O; O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)
    ccc2; OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccc
    cc2)c1    		 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
    44323
    ZYN
    CHEMBL1237000
    ZINC000034086839    		 1 C21 H23 Cl F N3 O4 InChI=1S/C21H23ClFN3O4/c1
    -11(2)26-17(20(29)24(3)4)
    13-7-8-25(19(28)16(13)18(
    27)21(26)30)10-12-5-6-15(
    23)14(22)9-12/h5-6,9,11,2
    7H,7-8,10H2,1-4H3;
    HFCJYZIWLQSWGP-UHFFFAOYSA-N    		 CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)
    C)Cc3ccc(F)c(Cl)c3)O; Fc1ccc(cc1Cl)CN3C(
    =O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C
    )C; CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3
    ccc(c(c3)Cl)F)C(=O)N(C)C    		 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
    44324
    ZYO
    ZINC000103562908    		 1 C22 H24 Cl F N6 O5 S InChI=1S/C22H24ClFN6O5S/c
    1-4-27-10-12(2)30-17-16(1
    9(31)18(30)22(27)33)21(32
    )28(11-13-5-6-15(24)14(23
    )9-13)25-20(17)29-8-7-26(
    3)36(29,34)35/h5-6,9,12,3
    1H,4,7-8,10-11H2,1-3H3/t1
    2-/m0/s1;
    DXTGTNDZQFNYNI-LBPRGKRZSA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C;
    CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c
    (Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O;
    CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN
    (S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C; O=S5(=O)
    N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)
    Cc4ccc(F)c(Cl)c4)CCN5C; CCN1C[CH](C)n2c(
    c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(
    C)[S]5(=O)=O)c23)C1=O    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
    44325
    ZYP
    CHEMBL414850    		 1 C20 H19 F N4 O4 S InChI=1S/C20H19FN4O4S/c21
    -14-7-5-13(6-8-14)12-23-2
    0(27)17-18(26)16-15(4-3-9
    -22-16)19(24-17)25-10-1-2
    -11-30(25,28)29/h3-9,26H,
    1-2,10-12H2,(H,23,27);
    DIDKWCOCQJWMDJ-UHFFFAOYSA-N    		 O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3
    ncccc23)CCCC4; c1cc2c(c(c(nc2N3CCCCS3(=O
    )=O)C(=O)NCc4ccc(cc4)F)O)nc1; Oc1c(nc(N2
    CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)
    cc4    		 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
    44326
    ZYQ
    CHEMBL562743
    DB08776
    ZINC000008994842    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-5(
    13)11-9-12-6-3-2-4-10-8(1
    4)7(6)15-9/h2-4H2,1H3,(H,
    10,14)(H,11,12,13);
    OYHOEDBNAJPFKK-UHFFFAOYSA-N    		 O=C1NCCCc2nc(sc12)NC(=O)C; CC(=O)Nc1nc2c
    (s1)C(=O)NCCC2; CC(=O)Nc1sc2C(=O)NCCCc2n
    1    		 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
    44327
    ZYR
    CHEMBL539906
    DB08777
    ZINC000017920988    		 1 C10 H10 N2 O S InChI=1S/C10H10N2OS/c13-9
    -8-6-3-1-2-4-7(6)14-10(8)
    12-5-11-9/h5H,1-4H2,(H,11
    ,12,13);
    NMMOEJUJKIXUQZ-UHFFFAOYSA-N    		 C1CCc2c(c3c(s2)N=CNC3=O)C1; O=C1c2c3c(sc
    2N=CN1)CCCC3; O=C1NC=Nc2sc3CCCCc3c12    		 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
    44328
    ZYS
    CHEMBL570537
    DB08778
    ZINC000001398629    		 1 C14 H17 N3 O S InChI=1S/C14H17N3OS/c1-14
    (2,3)17-13-16-12(15)11(19
    -13)10(18)9-7-5-4-6-8-9/h
    4-8H,15H2,1-3H3,(H,16,17);
    KEHNGAHNKVLUSC-UHFFFAOYSA-N    		 CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2; O=C(
    c1sc(nc1N)NC(C)(C)C)c2ccccc2; CC(C)(C)Nc
    1nc(c(s1)C(=O)c2ccccc2)N    		 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
    44329
    ZYT
    DB08779
    ZINC000100037029    		 1 C9 H10 N2 O S2 InChI=1S/C9H10N2OS2/c1-13
    -9-10-7(8(12)11-9)5-6-3-2
    -4-14-6/h2-4,12H,5H2,1H3,
    (H,10,11);
    QWYGHJVEZLVLSU-UHFFFAOYSA-N    		 CSc1[nH]c(Cc2sccc2)c(O)n1; CSc1[nH]c(c(n
    1)O)Cc2cccs2; Oc1nc(SC)nc1Cc2sccc2    		 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
    44330
    ZYU
    CHEMBL271138
    DB08780
    ZINC000018107770    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-3-15
    -4-2-14(1)9-7-8(11-5-10-7
    )12-6-13-9/h5-6H,1-4H2,(H
    ,10,11,12,13);
    MEOMXKNIFWDDGZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2ncnc3[nH]cnc23; n2cnc1c(ncn1
    )c2N3CCOCC3; c1[nH]c2c(n1)c(ncn2)N3CCOCC
    3    		 6-MORPHOLIN-4-YL-9H-PURINE;
    4-(9H-PURIN-6-YL)MORPHOLINE
    44331
    ZYV
    ZINC000039001860    		 1 C10 H14 N6 O InChI=1S/C10H14N6O/c11-3-
    7-4-16(1-2-17-7)10-8-9(13
    -5-12-8)14-6-15-10/h5-7H,
    1-4,11H2,(H,12,13,14,15)/
    t7-/m0/s1;
    VNGSDLIBIYNHKQ-ZETCQYMHSA-N    		 NC[CH]1CN(CCO1)c2ncnc3nc[nH]c23; n1cnc3n
    cnc3c1N2CC(OCC2)CN; NC[C@H]1CN(CCO1)c2nc
    nc3nc[nH]c23; c1[nH]c2c(n1)ncnc2N3CCOC(C
    3)CN; c1[nH]c2c(n1)ncnc2N3CCO[C@H](C3)CN    		 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE;
    (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE
    44332
    ZYW
    DB08781
    ZINC000039001861    		 1 C11 H14 Br N5 O InChI=1S/C11H14BrN5O/c12-
    9-5-14-11-8(4-15-16-11)10
    (9)17-1-2-18-7(3-13)6-17/
    h4-5,7H,1-3,6,13H2,(H,14,
    15,16)/t7-/m0/s1;
    BJUBFXSKTBULRW-ZETCQYMHSA-N    		 c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN; Brc1
    cnc3c(c1N2CC(OCC2)CN)cnn3; c1c2c(c(cnc2[
    nH]n1)Br)N3CCO[C@H](C3)CN; NC[CH]1CN(CCO
    1)c2c(Br)cnc3[nH]ncc23; NC[C@H]1CN(CCO1)
    c2c(Br)cnc3[nH]ncc23    		 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
    44333
    ZYX
    CHEMBL7087
    DB08782
    ZINC000000056629    		 1 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c9-6-
    5-7-1-3-8(4-2-7)13(10,11)
    12/h1-4H,5-6,9H2,(H2,10,1
    1,12);
    FXNSVEQMUYPYJS-UHFFFAOYSA-N    		 c1cc(ccc1CCN)S(=O)(=O)N; NCCc1ccc(cc1)[S
    ](N)(=O)=O; O=S(=O)(c1ccc(cc1)CCN)N    		 4-(2-AMINOETHYL)BENZENESULFONAMIDE;
    P-AMINOETHYL BENZENESULFONAMIDE
    44334
    ZYY
    ZINC000035985610    		 1 C22 H26 F N5 O5 S InChI=1S/C22H26FN5O5S/c1-
    12(2)26-10-13(3)28-17-16(
    19(29)18(28)22(26)31)21(3
    0)27(11-14-6-8-15(23)9-7-
    14)24-20(17)25(4)34(5,32)
    33/h6-9,12-13,29H,10-11H2
    ,1-5H3/t13-/m0/s1;
    ITPCGSTZGSTIFB-ZDUSSCGKSA-N    		 O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C
    )C(C)C)c2O)Cc4ccc(F)cc4)C)C; CC1CN(C(=O)
    c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc
    4ccc(cc4)F)C(C)C; CC(C)N1C[CH](C)n2c(c(O
    )c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O
    )=O)c23)C1=O; CC(C)N1C[C@H](C)n2c(c(O)c3
    C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O
    )c23)C1=O; C[C@H]1CN(C(=O)c2n1c3c(c2O)C(
    =O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C
    )C    		 N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide
    44335
    ZYZ
    DB08783    		 1 C16 H23 N O6 Se InChI=1S/C16H23NO6Se/c1-1
    6(2,3)23-15(19)17-13(14(1
    8)22-4)9-11-5-7-12(8-6-11
    )10-24(20)21/h5-8,13H,9-1
    0H2,1-4H3,(H,17,19)(H,20,
    21)/t13-/m0/s1;
    CEUSGDKNGCAEAX-ZDUSSCGKSA-N    		 O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se
    ](=O)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1
    )C[Se](=O)O)C(=O)OC; COC(=O)[C@H](Cc1ccc
    (C[Se](O)=O)cc1)NC(=O)OC(C)(C)C; CC(C)(C
    )OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC;
    COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O
    )OC(C)(C)C    		 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
    44336
    ZZ0
    CHEMBL1237007
    DB08784
    ZINC000001329537    		 1 C12 H9 Cl N2 O2 InChI=1S/C12H9ClN2O2/c13-
    8-3-5-9(6-4-8)15-11-10(12
    (16)17)2-1-7-14-11/h1-7H,
    (H,14,15)(H,16,17);
    YEXIXVLEDGNAKM-UHFFFAOYSA-N    		 Clc1ccc(cc1)Nc2ncccc2C(=O)O; c1cc(c(nc1)
    Nc2ccc(cc2)Cl)C(=O)O; OC(=O)c1cccnc1Nc2c
    cc(Cl)cc2    		 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID;
    2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
    44337
    ZZ1
    CHEMBL12279
    DB08785
    ZINC000000300858    		 7 C10 H8 O2 InChI=1S/C10H8O2/c1-7-6-1
    0(11)12-9-5-3-2-4-8(7)9/h
    2-6H,1H3;
    PSGQCCSGKGJLRL-UHFFFAOYSA-N    		 O=C2Oc1ccccc1C(=C2)C; CC1=CC(=O)Oc2c1ccc
    c2; CC1=CC(=O)Oc2ccccc12    		 4-METHYL-2H-CHROMEN-2-ONE;
    4-METHYLUMBELLIFERYL
    44338
    ZZ2
    CHEMBL538937
    DB08786    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-6-5
    -7(11-8(9)10-6)13-4-3-12-
    2/h5H,3-4H2,1-2H3,(H2,9,1
    0,11);
    VCJHOFUOIQHNBC-UHFFFAOYSA-N    		 O(c1nc(nc(c1)C)N)CCOC; Cc1cc(nc(n1)N)OCC
    OC; COCCOc1cc(C)nc(N)n1    		 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine;
    4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine
    44339
    ZZ3
    CHEMBL541949
    ZINC000000076642    		 4 C5 H8 N4 S InChI=1S/C5H8N4S/c1-3-7-4
    (6)9-5(8-3)10-2/h1-2H3,(H
    2,6,7,8,9);
    CQORBMDQIUWHGC-UHFFFAOYSA-N    		 Cc1nc(nc(n1)SC)N; CSc1nc(C)nc(N)n1; S(c1
    nc(nc(n1)N)C)C    		 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
    44340
    ZZ4
    CHEMBL549340
    DB08787
    ZINC000100037036    		 1 C16 H11 Cl2 N5 InChI=1S/C16H11Cl2N5/c17-
    10-6-7-12(13(18)8-10)15-1
    4(9-20-16(19)21-15)23-22-
    11-4-2-1-3-5-11/h1-9H,(H2
    ,19,20,21)/b23-22+;
    UNJMNJFPEVJCQK-GHVJWSGMSA-N    		 c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N;
    Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl;
    Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
    ; c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl
    )N    		 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine;
    4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
    44341
    ZZ5
    CHEMBL554496
    DB08788
    ZINC000019940178    		 1 C17 H15 N5 O2 S InChI=1S/C17H15N5O2S/c1-2
    -24-9-5-3-8(4-6-9)11-10(7
    -18)15(20)22-17-12(11)13(
    19)14(25-17)16(21)23/h3-6
    H,2,19H2,1H3,(H2,20,22)(H
    2,21,23);
    UOPQHPBCVYHSFF-UHFFFAOYSA-N    		 N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)
    cc3; CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O
    )N)N)N)C#N; CCOc1ccc(cc1)c2c(C#N)c(N)nc3
    sc(C(N)=O)c(N)c23    		 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
    44342
    ZZ6
    CHEMBL563168
    DB08789
    ZINC000036966108    		 1 C15 H12 Cl2 N4 O S InChI=1S/C15H12Cl2N4OS/c1
    -2-19-13(22)11-6-9-12(20-
    15(18)21-14(9)23-11)8-4-3
    -7(16)5-10(8)17/h3-6H,2H2
    ,1H3,(H,19,22)(H2,18,20,2
    1);
    YPEOXUOUTBMBCX-UHFFFAOYSA-N    		 CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
    ; Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(C
    l)c3; CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc
    3Cl)Cl    		 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
    44343
    ZZ7
    CHEMBL1237008
    ZINC000034064298    		 38 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)11(15(23)24)19-13(25-
    16)10(14(21)22)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,13,19H,17H2,1-2H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    9-,10+,11+,13-/m1/s1;
    KDAWOPKDXRJNHV-MPPDQPJWSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    [C@H](N)c2ccccc2)C(O)=O; O=C(NC(C(=O)O)C
    1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N; CC1(C
    (NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)
    O)C; CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)
    NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C; CC1(C)
    S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2c
    cccc2)C(O)=O    		 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    AMPICILLIN (open form)
    44344
    ZZ8
    ZINC000000037858    		 6 C9 H9 N O3 InChI=1S/C9H9NO3/c1-6(11)
    10-8-5-3-2-4-7(8)9(12)13/
    h2-5H,1H3,(H,10,11)(H,12,
    13);
    QSACCXVHEVWNMX-UHFFFAOYSA-N    		 O=C(Nc1ccccc1C(=O)O)C; CC(=O)Nc1ccccc1C(
    O)=O; CC(=O)Nc1ccccc1C(=O)O    		 2-(ACETYLAMINO)BENZOIC ACID;
    N-ACETYLANTHRANILATE
    44345
    ZZ9
    ZINC000058661296    		 0 C21 H36 N5 O8 P InChI=1S/C21H36N5O8P/c1-2
    -3-4-5-6-7-8-9-10-15(27)3
    4-35(30,31)32-11-14-17(28
    )18(29)21(33-14)26-13-25-
    16-19(22)23-12-24-20(16)2
    6/h12-15,17-18,21,27-29H,
    2-11H2,1H3,(H,30,31)(H2,2
    2,23,24)/t14-,15-,17-,18-
    ,21-/m1/s1;
    DGBHISUNYLJTLF-SQDDPSDBSA-N    		 CCCCCCCCCCC(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCCCCCCC[C@H](O)O[P@@]
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)O; O=P(O)(OC(O)CCCCCCCCCC
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCCCC
    CCCC[CH](O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC[C@
    H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
    44346
    ZZA
    CHEMBL406105
    DB08790
    ZINC000004218283    		 2 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-6-11-12(7-8)9-4-2-1
    -3-5-9/h1-7H,(H,13,14);
    ZROILLPDIUNLSE-UHFFFAOYSA-N    		 OC(=O)c1cnn(c1)c2ccccc2; c1ccc(cc1)n2cc(
    cn2)C(=O)O; O=C(O)c1cn(nc1)c2ccccc2    		 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
    44347
    ZZB
    ZINC000263620651    		 1 C19 H22 B F N6 O8 P InChI=1S/C19H22BFN6O8P/c1
    -2-23-12-4-10-9(3-11(12)2
    1)5-31-20(10)34-15-13(6-3
    2-36(28,29)30)33-19(16(15
    )35-20)27-8-26-14-17(22)2
    4-7-25-18(14)27/h3-4,7-8,
    13,15-16,19,23H,2,5-6H2,1
    H3,(H2,22,24,25)(H2,28,29
    ,30)/q-1/t13-,15-,16-,19-
    ,20+/m1/s1;
    KLENTOAZKNOXCI-JNRNKGNBSA-N    		 CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)
    =O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F;
    [B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)
    n5cnc6c5ncnc6N)COP(=O)(O)O; CCNc1cc2c(CO
    [B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H
    ]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F; [B@@-
    ]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[
    C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)
    O    		 [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
    44348
    ZZC    		 7 C15 H21 N5 O13 P2 InChI=1S/C15H23N5O13P2/c1
    -6(21)10(23)7(22)2-30-34(
    26,27)33-35(28,29)31-3-8-
    11(24)12(25)15(32-8)20-5-
    19-9-13(16)17-4-18-14(9)2
    0/h4-5,7-8,10-12,15,22-25
    H,2-3H2,1H3,(H,26,27)(H,2
    8,29)(H2,16,17,18)/p-2/t7
    -,8-,10+,11-,12-,15-/m1/s
    1;
    IZTPERUWNZCNNH-GHVQHMAVSA-L    		 CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)O)O)O; CC(=O)[C
    @H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc
    3c(N)ncnc23; CC(=O)[C@@H]([C@@H](CO[P@](
    =O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O;
    CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P](
    [O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23    		 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
    44349
    ZZD
    CHEMBL392695
    ZINC000003861261    		 4 C22 H21 N O2 S InChI=1S/C22H21NO2S/c23-2
    0(21(24)25)16-26-22(17-10
    -4-1-5-11-17,18-12-6-2-7-
    13-18)19-14-8-3-9-15-19/h
    1-15,20H,16,23H2,(H,24,25
    )/t20-/m0/s1;
    DLMYFMLKORXJPO-FQEVSTJZSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](
    C(=O)O)N; c1ccc(cc1)C(c2ccccc2)(c3ccccc3
    )SCC(C(=O)O)N; N[C@@H](CSC(c1ccccc1)(c2c
    cccc2)c3ccccc3)C(O)=O; N[CH](CSC(c1ccccc
    1)(c2ccccc2)c3ccccc3)C(O)=O; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)c3ccccc3    		 S-TRITYL-L-CYSTEINE
    44350
    ZZE
    CHEMBL571987
    DB11649
    ZINC000001912267    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-3-
    15-17(16(4-2)21(20-15)5-6
    -22)23-14-8-12(10-18)7-13
    (9-14)11-19/h7-9,22H,3-6H
    2,1-2H3;
    MCPUZZJBAHRIPO-UHFFFAOYSA-N    		 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2; C
    Cc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N;
    CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N    		 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
    44351
    ZZF
    CHEMBL585367
    ZINC000039001864    		 1 C18 H18 N4 O3 S InChI=1S/C18H18N4O3S/c1-1
    2-3-8-17(13(2)21-12)25-15
    -9-10-20-18(11-15)22-14-4
    -6-16(7-5-14)26(19,23)24/
    h3-11H,1-2H3,(H,20,22)(H2
    ,19,23,24);
    UEOZXMAOIHDDQE-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc3nccc(Oc2ccc(nc2C)
    C)c3; Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc
    3)S(=O)(=O)N; Cc1ccc(Oc2ccnc(Nc3ccc(cc3)
    [S](N)(=O)=O)c2)c(C)n1    		 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE
    44352
    ZZG
    CHEMBL575099
    ZINC000039001863    		 1 C26 H26 N4 O4 InChI=1S/C26H26N4O4/c1-16
    -12-21(25(29-17(16)2)20-8
    -6-7-10-27-20)34-19-9-11-
    28-24(15-19)30-18-13-22(3
    1-3)26(33-5)23(14-18)32-4
    /h6-15H,1-5H3,(H,28,30);
    RNLQQRFAMDEKKT-UHFFFAOYSA-N    		 Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c
    (c(c4)OC)OC)OC; COc1cc(Nc2cc(Oc3cc(C)c(C
    )nc3c4ccccn4)ccn2)cc(OC)c1OC; n1ccccc1c4
    nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3
    )C)C    		 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE
    44353
    ZZH
    CHEMBL489074
    ZINC000045284038    		 1 C22 H20 O3 InChI=1S/C22H20O3/c23-22(
    24)21(16-18-9-5-2-6-10-18
    )25-20-13-11-19(12-14-20)
    15-17-7-3-1-4-8-17/h1-14,
    21H,15-16H2,(H,23,24)/t21
    -/m0/s1;
    YVAQXSJDDQRTTP-NRFANRHFSA-N    		 c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C
    (=O)O; OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3c
    cccc3)cc2; c1ccc(cc1)Cc2ccc(cc2)OC(Cc3cc
    ccc3)C(=O)O; O=C(O)C(Oc1ccc(cc1)Cc2ccccc
    2)Cc3ccccc3; OC(=O)[CH](Cc1ccccc1)Oc2ccc
    (Cc3ccccc3)cc2    		 (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
    44354
    ZZI
    ZINC000058650004    		 4 C10 H21 N O4 InChI=1S/C10H21NO4/c1-3-5
    -11(6-4-2)10(15)9(14)8(13
    )7-12/h8-9,12-14H,3-7H2,1
    -2H3/t8-,9-/m1/s1;
    JYHQCIGUBKFYNN-RKDXNWHRSA-N    		 CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O; CCCN
    (CCC)C(=O)[C@H](O)[C@H](O)CO; CCCN(CCC)C
    (=O)[CH](O)[CH](O)CO; CCCN(CCC)C(=O)C(C(
    CO)O)O; O=C(N(CCC)CCC)C(O)C(O)CO    		 (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE
    44355
    ZZJ
    ZINC000020307999    		 0 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(6-
    2)4(5)7/h3,6H,1-2H3,(H2,5
    ,7)/t3-/m0/s1;
    QKNFFJHHPCWXTH-VKHMYHEASA-N    		 CN[CH](C)C(N)=O; CN[C@@H](C)C(N)=O; O=C(
    N)C(NC)C; CC(C(=O)N)NC; C[C@@H](C(=O)N)N
    C    		 N^2^-methyl-L-alaninamide
    44356
    ZZK
    CHEMBL590335
    ZINC000045338211    		 1 C19 H15 N3 O3 InChI=1S/C19H15N3O3/c20-1
    8-15(11-4-6-12(7-5-11)19(
    21)23)8-13(9-22-18)14-2-1
    -3-16-17(14)25-10-24-16/h
    1-9H,10H2,(H2,20,22)(H2,2
    1,23);
    UBOGEBHIZSQBBD-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
    ; c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc
    4)C(=O)N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3c
    ccc4OCOc34    		 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE
    44357
    ZZL
    CHEMBL259084
    DB13061
    ZINC000018825334    		 7 C25 H15 Cl F2 N4 O2 InChI=1S/C25H15ClF2N4O2/c
    26-15-6-9-17-18(10-15)23(
    21-19(27)2-1-3-20(21)28)2
    9-11-14-12-30-25(32-22(14
    )17)31-16-7-4-13(5-8-16)2
    4(33)34/h1-10,12H,11H2,(H
    ,33,34)(H,30,31,32);
    HHFBDROWDBDFBR-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)
    Cl)Nc5ccc(cc5)C(=O)O)F; OC(=O)c1ccc(Nc2n
    cc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc
    1; Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc
    23)Nc4ccc(C(=O)O)cc4    		 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
    44358
    ZZM
    CHEMBL1213119
    ZINC000058541984    		 1 C15 H14 N6 InChI=1S/C15H14N6/c1-10(2
    )21-15-13(14(16)18-9-19-1
    5)12(20-21)6-5-11-4-3-7-1
    7-8-11/h3-4,7-10H,1-2H3,(
    H2,16,18,19);
    NYVMTNNWZOHTJT-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N; CC
    (C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13; n1c(c3
    c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N    		 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
    44359
    ZZN
    CHEMBL1213084
    ZINC000051768787    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-21(15)36-22(33-
    20-8-5-7-16(2)23(20)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    8(29)12-19(37)11-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    AUNMZFMPIXHYCD-UHFFFAOYSA-N    		 Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(
    =O)N4c3ccccc3C)C)cc(O)c6; Cc1ccccc1N2C(=
    Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)
    F)O)c(ncn5)N; Cc1ccccc1N2C(=Nc3cccc(C)c3
    C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46    		 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    44360
    ZZO
    CHEMBL1213085
    ZINC000051768788    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-20(15)36-22(33-
    19-8-5-7-16(2)23(19)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    1-21(37)18(29)12-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    TYLTZPAGUBOPCU-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(
    n4)c6ccc(c(c6)F)O)c(ncn5)N; Cc1ccccc1N2C
    (=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)
    c6c(N)ncnc46; Fc6c(O)ccc(c2nn(c1ncnc(c12
    )N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6    		 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    44361
    ZZP
    ZINC000103563001    		 1 C22 H19 F N4 O4 S InChI=1S/C22H19FN4O4S/c1-
    30-16-11-15(12-17(13-16)3
    1-2)24-21-22(26-20-6-4-3-
    5-19(20)25-21)27-32(28,29
    )18-9-7-14(23)8-10-18/h3-
    11,13H,12H2,1-2H3,(H,26,2
    7)/b24-15+;
    WCHXKEIXBGDHMP-BUVRLJJBSA-N    		 COC1=CC(=CC(=Nc2c(nc3ccccc3n2)NS(=O)(=O)
    c4ccc(cc4)F)C1)OC; COC1=CC(=CC(C1)=Nc2nc
    3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC; Fc
    1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3\N=C2/C
    =C(OC)C=C(OC)C2; COC1=CC(=C/C(=N\c2c(nc3
    ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)/C1)OC    		 N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
    44362
    ZZQ
    CHEMBL1213169
    ZINC000058548010    		 1 C25 H23 N5 O3 S InChI=1S/C25H23N5O3S/c1-3
    3-22-9-5-4-8-21(22)30-24(
    32)17-6-2-3-7-18(17)29-25
    (30)34-15-23(31)28-16-10-
    11-19-20(14-16)27-13-12-2
    6-19/h4-5,8-14H,2-3,6-7,1
    5H2,1H3,(H,28,31);
    AXVDURNCPXUGDZ-UHFFFAOYSA-N    		 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)N
    c4ccc5c(c4)nccn5; O=C3C5=C(N=C(SCC(=O)Nc
    2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5; COc1cc
    ccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5
    nccnc5c4    		 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
    44363
    ZZR
    ZINC000103563006    		 0 C3 H6 N7 InChI=1S/C3H5N7/c4-1-6-3-
    8-7-2(5)10(3)9-1/h(H5,4,5
    ,6,7,8,9)/p+1;
    JFMHNXXJHXPFLE-UHFFFAOYSA-O    		 Nc1[nH][n+]2c(N)n[nH]c2n1; n1c(N)n[n+]2c
    (nnc12)N; c1([nH][n+]2c(n[nH]c2n1)N)N    		 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
    44364
    ZZS
    ZINC000001445475    		 0 C3 H5 N5 InChI=1S/C3H5N5/c4-2-6-1-
    7-3(5)8-2/h1H,(H4,4,5,6,7
    ,8);
    VZXTWGWHSMCWGA-UHFFFAOYSA-N    		 n1c(nc(nc1)N)N; c1nc(nc(n1)N)N; Nc1ncnc(
    N)n1    		 1,3,5-TRIAZINE-2,4-DIAMINE
    44365
    ZZT
    CHEMBL398755
    ZINC000000157578    		 4 C8 H11 N O InChI=1S/C8H11NO/c1-6-3-4
    -8(10-2)7(9)5-6/h3-5H,9H2
    ,1-2H3;
    WXWCDTXEKCVRRO-UHFFFAOYSA-N    		 COc1ccc(C)cc1N; O(c1ccc(cc1N)C)C; Cc1ccc
    (c(c1)N)OC    		 2-METHOXY-5-METHYLANILINE
    44366
    ZZU
    ZINC000013352215    		 9 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)3(11)1-2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    VIDUVSPOWYVZIC-IMJSIDKUSA-N    		 C(CNC(=N)N)C(C(C(=O)O)N)O; O=C(O)C(N)C(O
    )CCNC(=[N@H])N; N[CH]([CH](O)CCNC(N)=N)C
    (O)=O; N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O
    ; C(CNC(=N)N)[C@@H]([C@@H](C(=O)O)N)O    		 (2S,3S)-3-HYDROXYARGININE
    44367
    ZZV
    CHEMBL513189
    ZINC000035078403    		 1 C20 H18 F N3 O4 S InChI=1S/C20H18FN3O4S/c1-
    23(29(2,27)28)18-14-4-3-9
    -22-17(14)19(25)16-15(18)
    11-24(20(16)26)10-12-5-7-
    13(21)8-6-12/h3-9,25H,10-
    11H2,1-2H3;
    RJWBOLLTMJMYNV-UHFFFAOYSA-N    		 C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc
    4)F)O)S(=O)(=O)C; CN(c1c2CN(Cc3ccc(F)cc3
    )C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O; O=S(
    =O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F
    )cc4)C)C; CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4
    ccc(cc4)F)O)S(=O)(=O)C    		 N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
    44368
    ZZW
    ZINC000003818683    		 1 C19 H14 F N3 O2 InChI=1S/C19H14FN3O2/c20-
    13-7-5-12(6-8-13)11-23-17
    -4-2-1-3-14(17)15-9-16(19
    (24)22-25)21-10-18(15)23/
    h1-10,25H,11H2,(H,22,24);
    ADHFMENDOUEJRK-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc(ncc3n2Cc4ccc(cc4)F)C(=O)
    NO; ONC(=O)c1cc2c(cn1)n(Cc3ccc(F)cc3)c4c
    cccc24; Fc1ccc(cc1)Cn3c4c(c2cc(ncc23)C(=
    O)NO)cccc4    		 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
    44369
    ZZX
    CHEMBL1237018
    ZINC000035801891    		 10 C21 H21 Cl F N5 O4 InChI=1S/C21H21ClFN5O4/c1
    -4-26-8-10(2)28-16-14(18(
    29)17(28)21(26)32)20(31)2
    7(25-15(16)19(30)24-3)9-1
    1-5-6-13(23)12(22)7-11/h5
    -7,10,29H,4,8-9H2,1-3H3,(
    H,24,30)/t10-/m0/s1;
    JSRREMIKIHJGAA-JTQLQIEISA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    C(=O)NC)Cc4ccc(c(c4)Cl)F)C; CCN1CC(n2c3c
    (c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(
    c4)Cl)F)C; CCN1C[C@H](C)n2c(c(O)c3C(=O)N
    (Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O;
    CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(
    Cl)c4)N=C(C(=O)NC)c23)C1=O; Fc1ccc(cc1Cl
    )CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)
    C(=O)NC    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
    44370
    ZZY
    CHEMBL561660
    DB08791
    ZINC000043075275    		 1 C14 H10 N4 O5 S InChI=1S/C14H10N4O5S/c15-
    14(19)9-7-12-10(16-8-9)5-
    6-17(12)24(22,23)13-4-2-1
    -3-11(13)18(20)21/h1-8H,(
    H2,15,19);
    USLOIFPDNUDIEG-UHFFFAOYSA-N    		 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c
    2cc(cn3)C(=O)N; NC(=O)c1cnc2ccn(c2c1)[S]
    (=O)(=O)c3ccccc3[N+]([O-])=O; [O-][N+](=
    O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N    		 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
    44371
    ZZZ
    ZINC000036470936    		 1 C7 H9 N5 O2 InChI=1S/C7H9N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h2-3,10H,1H2,(H4,8,
    9,11,12,14)/t3-/m1/s1;
    LBARDZPDAYELSB-GSVOUGTGSA-N    		 C1C(NC2=C(N1)N=C(NC2=O)N)C=O; NC1=NC2=C(
    N[CH](CN2)C=O)C(=O)N1; NC1=NC2=C(N[C@H](
    CN2)C=O)C(=O)N1; C1[C@@H](NC2=C(N1)N=C(N
    C2=O)N)C=O; O=CC1NC=2C(=O)NC(=NC=2NC1)N    		 6-FORMYLTETRAHYDROPTERIN;
    (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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