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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
    5401
    4FL
    CHEMBL3274310
    ZINC000013283576    		 3 C8 H7 N3 InChI=1S/C8H7N3/c1-3-9-4-
    2-7(1)8-10-5-6-11-8/h1-6H
    ,(H,10,11);
    QWZSAEUNIBEKIZ-UHFFFAOYSA-N    		 [nH]1ccnc1c2ccncc2; c1cnccc1c2[nH]ccn2;
    c1c(ccnc1)c2nccn2    		 4-(1H-imidazol-2-yl)pyridine
    5402
    4FM
    ZINC000000340313    		 1 C10 H9 Cl N4 O2 InChI=1S/C10H9ClN4O2/c11-
    7-3-1-6(2-4-7)5-13-10(16)
    8-9(12)15-17-14-8/h1-4H,5
    H2,(H2,12,15)(H,13,16);
    WIWIWZDRJHCWJZ-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2c(non2)N)Cl; Nc1nonc1C
    (=O)NCc2ccc(Cl)cc2; c1c(ccc(c1)Cl)CNC(c2
    c(non2)N)=O    		 4-amino-N-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxamide
    5403
    4FN
    ZINC000584904890    		 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-25
    (2,3)19-10-7-9-18(15-19)2
    3(30)27-17-26(13-5-4-6-14
    -26)28-24(31)20-11-8-12-2
    2-21(20)16-32-29-22/h7-12
    ,15-16H,4-6,13-14,17H2,1-
    3H3,(H,27,30)(H,28,31);
    HBQXFVMSOMIMBK-UHFFFAOYSA-N    		 CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O
    )c3cccc4c3con4; CC(C)(C)c1cccc(c1)C(=O)N
    CC2(CCCCC2)NC(=O)c3cccc4nocc34; N(C1(CCC
    CC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c
    4con3)=O    		 N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide
    5404
    4FO
    CHEMBL102493
    ZINC000053122793    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c5-2-1
    -3(6)4(7)8/h3H,1-2,5-6H2,
    (H,7,8)/t3-/m1/s1;
    OGNSCSPNOLGXSM-GSVOUGTGSA-N    		 NCC[C@@H](N)C(O)=O; NCC[CH](N)C(O)=O; C(
    CN)C(C(=O)O)N; C(CN)[C@H](C(=O)O)N; NC(C
    CN)C(=O)O    		 (2R)-2,4-diaminobutanoic acid
    5405
    4FP
    CHEMBL144527
    DB07110
    ZINC000002512916    		 1 C12 H16 F N InChI=1S/C12H16FN/c13-12-
    3-1-10(2-4-12)9-11-5-7-14
    -8-6-11/h1-4,11,14H,5-9H2;
    JLAKCHGEEBPDQI-UHFFFAOYSA-N    		 c1cc(ccc1CC2CCNCC2)F; Fc1ccc(CC2CCNCC2)c
    c1; Fc1ccc(cc1)CC2CCNCC2    		 4-(4-FLUOROBENZYL)PIPERIDINE
    5406
    4FQ
    CHEMBL4785454    		 2 C28 H25 N5 O8 S2 InChI=1S/C28H25N5O8S2/c1-
    15(2)27(34)25-20(32-33-11
    -4-3-8-21(25)33)13-16-6-5
    -7-17(12-16)30-31-19-10-9
    -18-22(42(36,37)38)14-23(
    43(39,40)41)26(29)24(18)2
    8(19)35/h3-12,14-15,35H,1
    3,29H2,1-2H3,(H,36,37,38)
    (H,39,40,41)/b31-30+;
    DDUSPQQMFMSMNK-NVQSTNCTSA-N    		 CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4c
    cc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O;
    CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/
    c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O
    )O; CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(
    cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)n
    n5ccccc15; CC(C)C(c2c1n(cccc1)nc2Cc3cccc
    (c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N
    )S(O)(=O)=O)=O    		 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
    5407
    4FR
    ZINC000034285225    		 1 C34 H34 Cl N7 O3 InChI=1S/C34H34ClN7O3/c1-
    20-28-19-37-32(39-29-9-8-
    21(16-31(29)45-3)34(44)38
    -24-10-12-41(2)13-11-24)1
    8-30(28)42(40-20)25-15-22
    (14-23(35)17-25)26-6-4-5-
    7-27(26)33(36)43/h4-9,14-
    19,24H,10-13H2,1-3H3,(H2,
    36,43)(H,37,39)(H,38,44);
    CQZVQAYBJDSPFL-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc
    (c4)c5ccccc5C(N)=O)C(=O)NC6CCN(C)CC6; O=
    C(N)c1ccccc1c2cc(cc(Cl)c2)n6nc(c3c6cc(nc
    3)Nc5ccc(C(=O)NC4CCN(C)CC4)cc5OC)C; Cc1c
    2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)
    N)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C    		 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide;
    3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylcarbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1-yl}-biphenyl-2-carboxylic acid amide
    5408
    4FS
    CHEMBL80298
    ZINC000000039224    		 6 C9 H8 N2 InChI=1S/C9H8N2/c10-8-5-7
    -3-1-2-4-9(7)11-6-8/h1-6H
    ,10H2;
    SVNCRRZKBNSMIV-UHFFFAOYSA-N    		 Nc1cnc2ccccc2c1; c1ccc2c(c1)cc(cn2)N; c2
    c(N)cc1ccccc1n2    		 quinolin-3-amine
    5409
    4FT
    CHEMBL1650268
    ZINC000000404458    		 1 C8 H6 N2 InChI=1S/C8H6N2/c1-2-4-8-
    6-10-9-5-7(8)3-1/h1-6H;
    LFSXCDWNBUNEEM-UHFFFAOYSA-N    		 c2c1ccccc1cnn2; c1ccc2cnncc2c1 phthalazine
    5410
    4FU
    ZINC000000122700    		 0 C8 H12 O4 InChI=1S/C8H12O4/c9-7(10)
    5-3-1-2-4-6(5)8(11)12/h5-
    6H,1-4H2,(H,9,10)(H,11,12
    )/t5-,6+;
    QSAWQNUELGIYBC-OLQVQODUSA-N    		 OC(=O)[CH]1CCCC[CH]1C(O)=O; C(=O)(O)C1C(
    CCCC1)C(O)=O; C1CC[C@@H]([C@@H](C1)C(=O)
    O)C(=O)O; OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
    ; C1CCC(C(C1)C(=O)O)C(=O)O    		 (1R,2S)-cyclohexane-1,2-dicarboxylic acid
    5411
    4FV
    ZINC000584905039    		 1 C8 H12 N4 O3 InChI=1S/C8H12N4O3/c9-7-6
    (11-15-12-7)8(14)10-4-1-2
    -5(13)3-4/h4-5,13H,1-3H2,
    (H2,9,12)(H,10,14)/t4-,5+
    /m1/s1;
    UDKGUOUTPCVPOO-UHNVWZDZSA-N    		 C1CC(CC1NC(=O)c2c(non2)N)O; C1C[C@@H](C[
    C@@H]1NC(=O)c2c(non2)N)O; Nc1nonc1C(=O)N
    [CH]2CC[CH](O)C2; Nc1nonc1C(=O)N[C@@H]2C
    C[C@H](O)C2; c1(c(non1)N)C(=O)NC2CCC(C2)
    O    		 4-amino-N-[(1R,3S)-3-hydroxycyclopentyl]-1,2,5-oxadiazole-3-carboxamide
    5412
    4FW
    DB03386
    ZINC000000057328    		 2 C11 H11 F N2 O2 InChI=1S/C11H11FN2O2/c12-
    7-2-1-3-9-10(7)6(5-14-9)4
    -8(13)11(15)16/h1-3,5,8,1
    4H,4,13H2,(H,15,16)/t8-/m
    0/s1;
    DEBQMEYEKKWIKC-QMMMGPOBSA-N    		 O=C(O)C(N)Cc2c1c(F)cccc1nc2; c1cc2c(c(c1
    )F)c(c[nH]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c
    2cccc(F)c12)C(O)=O; c1cc2c(c(c1)F)c(c[nH
    ]2)C[C@@H](C(=O)O)N; N[C@@H](Cc1c[nH]c2c
    ccc(F)c12)C(O)=O    		 4-FLUOROTRYPTOPHANE
    5413
    4FX    		 1 C14 H15 N3 O2 InChI=1S/C14H15N3O2/c1-19
    -12-5-3-2-4-10(12)8-16-13
    -7-6-11(9-17-13)14(15)18/
    h2-7,9H,8H2,1H3,(H2,15,18
    )(H,16,17);
    OZFDPNFXJQTLGG-UHFFFAOYSA-N    		 c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)OC; COc1cc
    ccc1CNc2ccc(cn2)C(N)=O; COc1ccccc1CNc2cc
    c(cn2)C(=O)N    		 6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide
    5414
    4FY
    CHEMBL1230282
    ZINC000058626951    		 1 C15 H15 N3 O4 InChI=1S/C15H15N3O4/c19-1
    4(18-6-8-22-9-7-18)11-12(
    15(20)21)17-13(16-11)10-4
    -2-1-3-5-10/h1-5H,6-9H2,(
    H,16,17)(H,20,21);
    VLPLWGMKNLKROX-UHFFFAOYSA-N    		 OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3;
    c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(
    =O)O; O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOC
    C3    		 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
    5415
    4FZ
    ZINC000004502579    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c9-8(10)
    7-3-1-6(5-11)2-4-7/h1-5H,
    (H3,9,10);
    WMFQLLSIPXELTN-UHFFFAOYSA-N    		 c1cc(ccc1C=O)C(=N)N; NC(=N)c1ccc(C=O)cc1
    ; [H]/N=C(\c1ccc(cc1)C=O)/N    		 4-formylbenzenecarboximidamide;
    4-formylbenzimidamide
    5416
    4G0
    ZINC000584905024    		 1 C15 H18 N4 O InChI=1S/C15H18N4O/c1-19(
    2)13-5-3-4-11(8-13)9-17-1
    4-7-6-12(10-18-14)15(16)2
    0/h3-8,10H,9H2,1-2H3,(H2,
    16,20)(H,17,18);
    RDIFHHLWNIKHIH-UHFFFAOYSA-N    		 c1cc(cc(c1)N(C)C)CNc2ccc(cn2)C(=O)N; CN(
    C)c1cccc(CNc2ccc(cn2)C(N)=O)c1; CN(C)c1c
    ccc(c1)CNc2ccc(cn2)C(=O)N    		 6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamide
    5417
    4G1
    ZINC000584904966    		 1 C22 H23 N3 O3 InChI=1S/C22H23N3O3/c1-15
    -6-4-7-16(12-15)20(26)23-
    14-22(10-2-3-11-22)24-21(
    27)17-8-5-9-19-18(17)13-2
    8-25-19/h4-9,12-13H,2-3,1
    0-11,14H2,1H3,(H,23,26)(H
    ,24,27);
    MHXAYWIKTBXLMI-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4
    c3con4; c1cc(cc(c1)C)C(=O)NCC2(CCCC2)NC(
    c4cccc3c4con3)=O; Cc1cccc(c1)C(=O)NCC2(C
    CCC2)NC(=O)c3cccc4nocc34    		 N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
    5418
    4G2
    CHEMBL1230284
    ZINC000041272047    		 1 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c1-6
    -9(11(15)16)14-10(13-6)7-
    3-2-4-8(12)5-7/h2-5H,1H3,
    (H,13,14)(H,15,16);
    AZJGRTCDZBQXFC-UHFFFAOYSA-N    		 Clc1cccc(c1)c2nc(c(n2)C)C(=O)O; Cc1c(nc(
    [nH]1)c2cccc(c2)Cl)C(=O)O; Cc1[nH]c(nc1C
    (O)=O)c2cccc(Cl)c2    		 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    5419
    4G3    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c14-1
    3(18)10-4-5-12(16-8-10)15
    -7-9-2-1-3-11(17)6-9/h1-6
    ,8,17H,7H2,(H2,14,18)(H,1
    5,16);
    WNJXCRUMIMMAQO-UHFFFAOYSA-N    		 NC(=O)c1ccc(NCc2cccc(O)c2)nc1; c1cc(cc(c
    1)O)CNc2ccc(cn2)C(=O)N    		 6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide
    5420
    4G4
    ZINC000584905002    		 1 C15 H18 N4 O InChI=1S/C15H18N4O/c1-19(
    2)13-6-4-3-5-11(13)9-17-1
    4-8-7-12(10-18-14)15(16)2
    0/h3-8,10H,9H2,1-2H3,(H2,
    16,20)(H,17,18);
    OQZMUCDXSPWFIT-UHFFFAOYSA-N    		 CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N; c2cc(CN
    c1ccc(cn1)C(=O)N)c(cc2)N(C)C; CN(C)c1ccc
    cc1CNc2ccc(cn2)C(N)=O    		 6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamide
    5421
    4G5
    CHEMBL1230285
    ZINC000058626952    		 1 C14 H14 N4 O4 InChI=1S/C14H14N4O4/c1-18
    (7-9(15)19)13(20)10-11(14
    (21)22)17-12(16-10)8-5-3-
    2-4-6-8/h2-6H,7H2,1H3,(H2
    ,15,19)(H,16,17)(H,21,22);
    IKAWXRIWROBKBL-UHFFFAOYSA-N    		 CN(CC(=O)N)C(=O)c1c([nH]c(n1)c2ccccc2)C(
    =O)O; O=C(N)CN(C(=O)c2nc(c1ccccc1)nc2C(=
    O)O)C; CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O
    )c2ccccc2    		 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
    5422
    4G6
    ZINC000019366925    		 0 C4 H12 N2 InChI=1S/C4H12N2/c1-4(2,6
    )3-5/h3,5-6H2,1-2H3;
    OPCJOXGBLDJWRM-UHFFFAOYSA-N    		 CC(C)(CN)N; CC(C)(N)CN 2-methylpropane-1,2-diamine
    5423
    4G7
    ZINC000584904976    		 10 C17 H14 F N O6 InChI=1S/C17H14FNO6/c18-1
    2-4-5-13(14(7-12)25-9-15(
    20)21)16(22)19-8-10-2-1-3
    -11(6-10)17(23)24/h1-7H,8
    -9H2,(H,19,22)(H,20,21)(H
    ,23,24);
    NEABINVPHSWADT-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)
    =O; c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OC
    C(=O)O)F; C(NC(c1c(OCC(O)=O)cc(cc1)F)=O)
    c2cc(C(O)=O)ccc2    		 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid
    5424
    4G8
    ZINC000058626954    		 1 C20 H17 N3 O5 InChI=1S/C20H17N3O5/c24-1
    5(25)12-23(11-13-7-3-1-4-
    8-13)19(26)16-17(20(27)28
    )22-18(21-16)14-9-5-2-6-1
    0-14/h1-10H,11-12H2,(H,21
    ,22)(H,24,25)(H,27,28);
    RQTWYFDJDQNTLD-UHFFFAOYSA-N    		 O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc
    3ccccc3; OC(=O)CN(Cc1ccccc1)C(=O)c2nc([n
    H]c2C(O)=O)c3ccccc3; c1ccc(cc1)CN(CC(=O)
    O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O    		 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
    5425
    4G9
    CHEMBL4210652
    ZINC000003885310    		 3 C10 H12 Cl2 N2 O3 S InChI=1S/C10H12Cl2N2O3S/c
    1-14(2)18(16,17)9-5-7(3-4
    -8(9)12)13-10(15)6-11/h3-
    5H,6H2,1-2H3,(H,13,15);
    YEHYODCKTNLFQU-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl; CN(
    C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl; Clc1
    c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O    		 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
    5426
    4GA
    ZINC000095589259    		 3 C9 H19 N2 O7 P2 InChI=1S/C9H18N2O7P2/c1-2
    -3-4-10-5-6-11(8-10)7-9(1
    2,19(13,14)15)20(16,17)18
    /h5-6,8,12H,2-4,7H2,1H3,(
    H3-,13,14,15,16,17,18)/p+
    1;
    JCMWHMYRNYPQAZ-UHFFFAOYSA-O    		 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCC
    C; CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)
    (O)=O)c1; CCCCn1cc[n+](c1)CC(O)(P(=O)(O)
    O)P(=O)(O)O    		 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium
    5427
    4GB
    ZINC000584904857    		 2 C17 H26 N2 O4 S2 InChI=1S/C17H26N2O4S2/c1-
    3-24-13-23-17-9-8-15(12-1
    6(17)18-14(2)20)25(21,22)
    19-10-6-4-5-7-11-19/h8-9,
    12H,3-7,10-11,13H2,1-2H3,
    (H,18,20);
    AIEGOEOVERPZDG-UHFFFAOYSA-N    		 O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCC
    C2; CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCC
    CCC2; CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N
    2CCCCCC2    		 N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
    5428
    4GC    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    5-9(29)10(30)15(35)22(40-
    5)44-19-7(3-27)42-24(17(3
    7)12(19)32)45-20-8(4-28)4
    1-23(16(36)13(20)33)43-18
    -6(2-26)39-21(38)14(34)11
    (18)31/h5-38H,1-4H2/t5-,6
    -,7-,8-,9-,10+,11-,12-,13
    -,14-,15-,16-,17-,18-,19-
    ,20-,21+,22+,23+,24+/m1/s
    1;
    LUEWUZLMQUOBSB-JHIGRJAOSA-N    		 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO;
    C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O
    [C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C
    @@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)C
    O)CO)O)O)O)O; C(C1C(C(C(C(O1)OC2C(OC(C(C
    2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)C
    O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH]
    (O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH
    ](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[C
    H](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O; OC[C
    @H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@
    H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C
    @@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)
    [C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@
    @H]1O    		 Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
    5429
    4GD
    CHEMBL1439445    		 6 C17 H14 N6 O InChI=1S/C17H14N6O/c1-12-
    10-15(23(21-12)13-6-3-2-4
    -7-13)20-17(24)14-11-19-2
    2-9-5-8-18-16(14)22/h2-11
    H,1H3,(H,20,24);
    MCBSZIDQUDBWTG-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4;
    Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
    ; N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nc
    cc4    		 N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    5430
    4GE
    CHEMBL1230288
    ZINC000058631435    		 1 C19 H16 Cl N3 O3 InChI=1S/C19H16ClN3O3/c1-
    23(11-12-6-3-2-4-7-12)18(
    24)15-16(19(25)26)22-17(2
    1-15)13-8-5-9-14(20)10-13
    /h2-10H,11H2,1H3,(H,21,22
    )(H,25,26);
    BSLQMHNPFUHRKP-UHFFFAOYSA-N    		 CN(Cc1ccccc1)C(=O)c2[nH]c(nc2C(O)=O)c3cc
    cc(Cl)c3; CN(Cc1ccccc1)C(=O)c2c(nc([nH]2
    )c3cccc(c3)Cl)C(=O)O; Clc1cccc(c1)c2nc(c
    (n2)C(=O)N(Cc3ccccc3)C)C(=O)O    		 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    5431
    4GF
    CHEMBL3586508
    ZINC000145866347    		 4 C27 H30 F N7 O InChI=1S/C27H30FN7O/c1-17
    (2)33-12-8-19(9-13-33)23-
    15-25(31-27(36)21-16-30-3
    4-11-3-10-29-26(21)34)35(
    32-23)24-7-6-20(14-22(24)
    28)18-4-5-18/h3,6-7,10-11
    ,14-19H,4-5,8-9,12-13H2,1
    -2H3,(H,31,36);
    AUKFLCXWCUBZOW-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)
    n(n2)c5ccc(cc5F)C6CC6; CC(C)N1CCC(CC1)c2
    cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5n
    ccc6; N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)
    cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6    		 N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
    5432
    4GG
    ZINC000584905011    		 3 C15 H19 N3 O S InChI=1S/C15H19N3OS/c1-3-
    20-12-15(19)17(2)10-13-9-
    16-18(11-13)14-7-5-4-6-8-
    14/h4-9,11H,3,10,12H2,1-2
    H3;
    PWEWVWHEVCEXNS-UHFFFAOYSA-N    		 O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2; CCSCC(=
    O)N(C)Cc1cnn(c1)c2ccccc2    		 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
    5433
    4GH
    CHEMBL555840
    ZINC000087528267    		 4 C50 H99 N O7 InChI=1S/C50H99NO7/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-26-28-30-
    32-34-36-38-40-48(55)51-4
    5(43-57-50-49(56)47(54)41
    -44(42-52)58-50)46(53)39-
    37-35-33-31-29-27-16-14-1
    2-10-8-6-4-2/h44-47,49-50
    ,52-54,56H,3-43H2,1-2H3,(
    H,51,55)/t44-,45-,46+,47-
    ,49+,50-/m0/s1;
    SBJWEMJDCMAIOT-AHRAGLCISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C
    (CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O; CCCCC
    CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]
    1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCC
    CCCCCCCCCCC; O=C(NC(COC1OC(CC(O)C1O)CO)C
    (O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@
    @H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O
    )O)[C@@H](CCCCCCCCCCCCCCC)O; CCCCCCCCCCC
    CCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO
    )C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC    		 N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
    5434
    4GI
    ZINC000066102448    		 2 C20 H23 N3 O6 S InChI=1S/C20H23N3O6S/c24-
    20(29-13-5-7-16-6-4-11-21
    -15-16)19-10-1-2-12-22(19
    )30(27,28)18-9-3-8-17(14-
    18)23(25)26/h3-4,6,8-9,11
    ,14-15,19H,1-2,5,7,10,12-
    13H2/t19-/m0/s1;
    XAAHWACETUTGKH-IBGZPJMESA-N    		 c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCC
    Cc3cccnc3)[N+](=O)[O-]; [O-][N+](=O)c1cc
    cc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3
    cccnc3; c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O
    )OCCCc3cccnc3)[N+](=O)[O-]; c3cc(S(N1C(C
    CCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]
    ([O-])=O; [O-][N+](=O)c1cccc(c1)[S](=O)(
    =O)N2CCCC[CH]2C(=O)OCCCc3cccnc3    		 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
    5435
    4GJ
    ZINC000263620650    		 0 C8 H10 N2 O2 S2 InChI=1S/C8H10N2O2S2/c9-7
    (8(11)12)5-13-14-6-1-3-10
    -4-2-6/h1-4,7H,5,9H2,(H,1
    1,12)/t7-/m0/s1;
    KKZLPOFNAGBKFL-ZETCQYMHSA-N    		 c1cnccc1SSC[C@@H](C(=O)O)N; c1cnccc1SSCC
    (C(=O)O)N; N[CH](CSSc1ccncc1)C(O)=O; N[C
    @@H](CSSc1ccncc1)C(O)=O; n1ccc(SSCC(N)C(
    O)=O)cc1    		 3-(pyridin-4-yldisulfanyl)-L-alanine
    5436
    4GK
    ZINC000141305598    		 2 C20 H19 N7 InChI=1S/C20H19N7/c1-12-1
    1-22-13(2)20-23-17(25-27(
    12)20)8-9-18-24-19-14-5-4
    -10-21-15(14)6-7-16(19)26
    (18)3/h4-7,10-11H,8-9H2,1
    -3H3;
    BHYRFKDBQRBVEU-UHFFFAOYSA-N    		 Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)
    C; Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)c
    nc5C; Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1cc
    c5ncccc45    		 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
    5437
    4GL
    ZINC000003606262    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5-,6+/m
    1/s1;
    WQZGKKKJIJFFOK-RXRWUWDJSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]
    1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(
    OC(O)C1O)CO; OC[C@H]1O[C@H](O)[C@H](O)[C
    @H](O)[C@H]1O    		 alpha-D-gulopyranose;
    alpha-D-gulose;
    D-gulose;
    gulose
    5438
    4GM    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c14-1
    3(18)10-5-6-12(16-8-10)15
    -7-9-3-1-2-4-11(9)17/h1-6
    ,8,17H,7H2,(H2,14,18)(H,1
    5,16);
    NNNVBOGULIXEBW-UHFFFAOYSA-N    		 NC(=O)c1ccc(NCc2ccccc2O)nc1; c2cc(CNc1cc
    c(cn1)C(=O)N)c(cc2)O; c1ccc(c(c1)CNc2ccc
    (cn2)C(=O)N)O    		 6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide
    5439
    4GN    		 1 C12 H17 N3 O InChI=1S/C12H17N3O/c13-12
    (16)10-5-6-11(15-8-10)14-
    7-9-3-1-2-4-9/h5-6,8-9H,1
    -4,7H2,(H2,13,16)(H,14,15
    );
    KSUTVZCNRWWYFG-UHFFFAOYSA-N    		 c1c(cnc(c1)NCC2CCCC2)C(N)=O; c1cc(ncc1C(
    =O)N)NCC2CCCC2; NC(=O)c1ccc(NCC2CCCC2)nc
    1    		 6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide
    5440
    4GO
    CHEMBL5276604    		 1 C11 H15 N3 O InChI=1S/C11H15N3O/c12-11
    (15)8-5-6-10(13-7-8)14-9-
    3-1-2-4-9/h5-7,9H,1-4H2,(
    H2,12,15)(H,13,14);
    HTKJVDABQHUEPR-UHFFFAOYSA-N    		 c1c(cnc(c1)NC2CCCC2)C(=O)N; c1cc(ncc1C(=
    O)N)NC2CCCC2; NC(=O)c1ccc(NC2CCCC2)nc1    		 6-(cyclopentylamino)pyridine-3-carboxamide
    5441
    4GP
    CHEMBL1230289
    ZINC000016052002    		 1 C8 H13 N O8 InChI=1S/C8H13NO8/c10-1-2
    -3(11)4(12)5(13)7(17-2)9-
    6(14)8(15)16/h2-5,7,10-13
    H,1H2,(H,9,14)(H,15,16)/t
    2-,3-,4+,5-,7-/m1/s1;
    ZSURXDJFFBVRAT-UHKLXPPTSA-N    		 C(C1C(C(C(C(O1)NC(=O)C(=O)O)O)O)O)O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O
    )C(=O)O)O)O)O)O; OC[C@H]1O[C@@H](NC(=O)C
    (O)=O)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1
    OC(C(O)C(O)C1O)CO)C(=O)O; OC[CH]1O[CH](N
    C(=O)C(O)=O)[CH](O)[CH](O)[CH]1O    		 N-(carboxycarbonyl)-beta-D-glucopyranosylamine;
    N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID;
    N-(carboxycarbonyl)-beta-D-glucosylamine;
    N-(carboxycarbonyl)-D-glucosylamine;
    N-(carboxycarbonyl)-glucosylamine
    5442
    4GQ
    CHEMBL3590526
    ZINC000230499113    		 1 C29 H38 Cl2 N4 O4 InChI=1S/C29H38Cl2N4O4/c3
    0-23-10-9-20(17-24(23)31)
    11-13-32-14-12-28(38)35(2
    1-5-2-1-3-6-21)16-15-33-1
    8-26(36)22-7-4-8-25-29(22
    )39-19-27(37)34-25/h4,7-1
    0,17,21,26,32-33,36H,1-3,
    5-6,11-16,18-19H2,(H,34,3
    7)/t26-/m0/s1;
    WVRBXBROEPXZHF-SANMLTNESA-N    		 O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)
    c(Cl)c2)c3cccc4NC(=O)COc34; c1c4c(c(cc1)
    C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl
    )=O)O)OCC(=O)N4; c1cc(c2c(c1)NC(=O)CO2)C
    (CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)
    Cl)O; O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc
    2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34; c1cc
    (c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C
    (=O)CCNCCc4ccc(c(c4)Cl)Cl)O    		 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
    5443
    4GR
    CHEMBL3398641
    ZINC000115473770    		 1 C29 H24 Cl2 N8 O3 InChI=1S/C29H24Cl2N8O3/c1
    -42-29(41)33-22-11-7-19(8
    -12-22)26-27(31)36-28(35-
    26)23(15-18-5-3-2-4-6-18)
    34-25(40)14-9-20-16-21(30
    )10-13-24(20)39-17-32-37-
    38-39/h2-14,16-17,23H,15H
    2,1H3,(H,33,41)(H,34,40)(
    H,35,36)/b14-9+/t23-/m0/s
    1;
    GLCBWRQIUCCILC-PZVJUEDKSA-N    		 COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3cccc
    c3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl; COC(
    =O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3cccc
    c3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl; C(
    =O)(\C=C\c1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c
    (Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5; COC
    (=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3cc
    ccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5; COC
    (=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccc
    cc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5    		 methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
    5444
    4GS
    ZINC000584904938    		 1 C8 H13 N5 O2 InChI=1S/C8H13N5O2/c9-7-6
    (12-15-13-7)8(14)11-5-1-3
    -10-4-2-5/h5,10H,1-4H2,(H
    2,9,13)(H,11,14);
    LGMVLTCRFMCVHB-UHFFFAOYSA-N    		 c1(c(non1)N)C(=O)NC2CCNCC2; Nc1nonc1C(=O
    )NC2CCNCC2; C1CNCCC1NC(=O)c2c(non2)N    		 4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide
    5445
    4GT
    CHEMBL2030357
    ZINC000084668350    		 1 C10 H15 N5 O InChI=1S/C10H15N5O/c11-8-
    7(9(12)16)5-13-10(15-8)14
    -6-3-1-2-4-6/h5-6H,1-4H2,
    (H2,12,16)(H3,11,13,14,15
    );
    NNNGDGCCKKOXPR-UHFFFAOYSA-N    		 NC(=O)c1cnc(NC2CCCC2)nc1N; c1c(c(nc(n1)N
    C2CCCC2)N)C(=O)N; c1c(C(N)=O)c(nc(n1)NC2
    CCCC2)N    		 4-amino-2-(cyclopentylamino)pyrimidine-5-carboxamide
    5446
    4GU
    CHEMBL2315560
    ZINC000011856414    		 2 C11 H8 F N5 InChI=1S/C11H8FN5/c12-8-3
    -1-2-4-9(8)16-10-7-5-15-1
    7-11(7)14-6-13-10/h1-6H,(
    H2,13,14,15,16,17);
    MEYYGZBRFGDWPZ-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F; Fc1ccccc
    1Nc2ncnc3c2cnn3; Fc1ccccc1Nc2ncnc3[nH]nc
    c23    		 N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    5447
    4GW
    ZINC000098208485    		 6 C14 H16 N2 O13 P2 S InChI=1S/C14H16N2O13P2S/c
    17-4-6-1-2-9(32-6)7-3-16(
    14(21)15-12(7)20)13-11(19
    )10(18)8(28-13)5-27-31(25
    ,26)29-30(22,23)24/h1-4,8
    ,10-11,13,18-19H,5H2,(H,2
    5,26)(H,15,20,21)(H2,22,2
    3,24)/t8-,10-,11-,13-/m1/
    s1;
    JAVHWQPALRUGBE-UORFTKCHSA-N    		 c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O
    )O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3s
    c(C=O)cc3; c1cc(sc1C=O)C2=CN(C(=O)NC2=O)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O; O=C
    c3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)
    OP(=O)(O)O)C(O)C2O)cc3; O[CH]1[CH](O)[CH
    ](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C
    (=O)NC2=O)c3sc(C=O)cc3    		 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
    5448
    4GX    		 1 C13 H16 N6 O2 InChI=1S/C13H16N6O2/c14-1
    2-11(16-21-17-12)13(20)19
    -7-5-18(6-8-19)9-10-3-1-2
    -4-15-10/h1-4H,5-9H2,(H2,
    14,17);
    IBQSBIBAFXRXMH-UHFFFAOYSA-N    		 c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N; n3
    c(c(C(N1CCN(CC1)Cc2ccccn2)=O)no3)N; Nc1n
    onc1C(=O)N2CCN(CC2)Cc3ccccn3    		 (4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
    5449
    4GY    		 1 C10 H16 N4 O2 InChI=1S/C10H16N4O2/c11-9
    -8(13-16-14-9)10(15)12-6-
    7-4-2-1-3-5-7/h7H,1-6H2,(
    H2,11,14)(H,12,15);
    LMUMGZXENBDFGR-UHFFFAOYSA-N    		 C1CCC(CC1)CNC(=O)c2c(non2)N; Nc1nonc1C(=
    O)NCC2CCCCC2    		 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide
    5450
    4GZ
    ZINC000263620259    		 1 C23 H30 N4 O2 InChI=1S/C23H30N4O2/c1-17
    -6-5-7-18(14-17)22(29)25-
    13-12-23(10-3-2-4-11-23)1
    6-27-20-9-8-19(15-26-20)2
    1(24)28/h5-9,14-15H,2-4,1
    0-13,16H2,1H3,(H2,24,28)(
    H,25,29)(H,26,27);
    BAQVREQCCQUZHH-UHFFFAOYSA-N    		 c1cc(cc(c1)C(NCCC2(CCCCC2)CNc3ccc(cn3)C(
    N)=O)=O)C; Cc1cccc(c1)C(=O)NCCC2(CCCCC2)
    CNc3ccc(cn3)C(N)=O; Cc1cccc(c1)C(=O)NCCC
    2(CCCCC2)CNc3ccc(cn3)C(=O)N    		 6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide
    5451
    4H0
    ZINC000098208487    		 0 C11 H9 F4 N O4 InChI=1S/C11H9F4NO4/c12-4
    -1-5(13)10(15)11(9(4)14)2
    0-3-7(17)6(16)2-8(18)19/h
    1,6H,2-3,16H2,(H,18,19)/t
    6-/m0/s1;
    JCOKYDOKWNICJE-LURJTMIESA-N    		 O=C(O)CC(C(=O)COc1c(F)c(F)cc(F)c1F)N; N[
    CH](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F; N
    [C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
    ; c1c(c(c(c(c1F)F)OCC(=O)C(CC(=O)O)N)F)F    		 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
    5452
    4H1
    ZINC000311876079    		 1 C14 H22 N4 O InChI=1S/C14H22N4O/c15-7-
    10-2-1-3-11(6-10)8-17-13-
    5-4-12(9-18-13)14(16)19/h
    4-5,9-11H,1-3,6-8,15H2,(H
    2,16,19)(H,17,18)/t10-,11
    +/m0/s1;
    UUTSJGSKPMLQOF-WDEREUQCSA-N    		 c1c(cnc(c1)NCC2CCCC(C2)CN)C(N)=O; c1cc(n
    cc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN; c1cc
    (ncc1C(=O)N)NCC2CCCC(C2)CN; NC[C@H]1CCC[
    C@@H](CNc2ccc(cn2)C(N)=O)C1; NC[CH]1CCC[
    CH](CNc2ccc(cn2)C(N)=O)C1    		 6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide
    5453
    4H2
    ZINC000014983130    		 1 C6 H7 N S InChI=1S/C6H7NS/c1-5-2-3-
    7-6(8)4-5/h2-4H,1H3,(H,7,
    8);
    KGYJCSZMSPBJFS-UHFFFAOYSA-N    		 CC1=CC(=S)NC=C1; S=C1C=C(C=CN1)C 4-methylpyridine-2(1H)-thione
    5454
    4H3
    ZINC000584904998    		 1 C12 H17 N3 O3 InChI=1S/C12H17N3O3/c13-1
    2(18)7-1-2-11(14-5-7)15-9
    -3-8(6-16)10(17)4-9/h1-2,
    5,8-10,16-17H,3-4,6H2,(H2
    ,13,18)(H,14,15)/t8-,9-,1
    0+/m1/s1;
    OOPBXYPWRQVSFZ-BBBLOLIVSA-N    		 c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2
    )O)CO; NC(=O)c1ccc(N[CH]2C[CH](O)[CH](CO
    )C2)nc1; NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@
    @H](CO)C2)nc1; c1cc(ncc1C(=O)N)NC2CC(C(C
    2)O)CO; c1c(cnc(c1)NC2CC(C(C2)O)CO)C(N)=
    O    		 6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide
    5455
    4H4
    ZINC000584905074    		 1 C12 H13 N5 O4 S InChI=1S/C12H13N5O4S/c13-
    11-10(16-21-17-11)12(18)1
    5-9-5-8(9)6-1-3-7(4-2-6)2
    2(14,19)20/h1-4,8-9H,5H2,
    (H2,13,17)(H,15,18)(H2,14
    ,19,20)/t8-,9+/m1/s1;
    ZXELRJOXFOOICP-BDAKNGLRSA-N    		 c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3
    )=O; c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O
    )(=O)N; Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(c
    c3)[S](N)(=O)=O; c1cc(ccc1[C@H]2C[C@@H]2
    NC(=O)c3c(non3)N)S(=O)(=O)N; Nc1nonc1C(=
    O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O    		 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
    5456
    4H5
    CHEMBL4283240
    ZINC000230506691    		 4 C14 H10 Cl N3 O InChI=1S/C14H10ClN3O/c1-1
    9-9-2-3-10-11-4-6-17-14(1
    5)13(11)18(7-5-16)12(10)8
    -9/h2-4,6,8H,7H2,1H3;
    BKIAHCJPMJSHSQ-UHFFFAOYSA-N    		 COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl; COc1ccc
    2c(c1)n(CC#N)c3c(Cl)nccc23; c21ccc(cc1n(
    c3c2ccnc3Cl)CC#N)OC    		 (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile
    5457
    4H6    		 1 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c18-1
    7(22)14-5-6-16(20-12-14)1
    9-11-13-3-1-2-4-15(13)21-
    7-9-23-10-8-21/h1-6,12H,7
    -11H2,(H2,18,22)(H,19,20);
    OCZBFCMTTLGFND-UHFFFAOYSA-N    		 NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1; c2cc
    (CNc1ccc(cn1)C(N)=O)c(cc2)N3CCOCC3; c1cc
    c(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3    		 6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide
    5458
    4H7
    ZINC000584904865    		 1 C18 H23 N5 O InChI=1S/C18H23N5O/c1-22-
    8-10-23(11-9-22)16-5-3-2-
    4-14(16)12-20-17-7-6-15(1
    3-21-17)18(19)24/h2-7,13H
    ,8-12H2,1H3,(H2,19,24)(H,
    20,21);
    BWXGFROIENPTFW-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N; C
    N1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O; c2
    cc(CNc1ccc(cn1)C(=O)N)c(cc2)N3CCN(CC3)C    		 6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide
    5459
    4H8
    ZINC000584905013    		 1 C10 H17 N5 O InChI=1S/C10H17N5O/c1-10(
    2,3)5-14-9-13-4-6(8(12)16
    )7(11)15-9/h4H,5H2,1-3H3,
    (H2,12,16)(H3,11,13,14,15
    );
    PYEPYUBHFUICHO-UHFFFAOYSA-N    		 CC(C)(C)CNc1ncc(C(N)=O)c(N)n1; CC(CNc1nc
    c(C(N)=O)c(n1)N)(C)C; CC(C)(C)CNc1ncc(c(
    n1)N)C(=O)N    		 4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide
    5460
    4H9
    ZINC000238352242    		 1 C10 H10 N4 O2 InChI=1S/C10H10N4O2/c1-16
    -8-4-2-7(3-5-8)9(15)14-10
    (11)12-6-13-14/h2-6H,1H3,
    (H2,11,12,13);
    MDFWUVGMSOBSKJ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)n2ncnc2N; COc1ccc(cc1)C
    (=O)n2c(ncn2)N; c2cc(C(n1ncnc1N)=O)ccc2O
    C    		 (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone
    5461
    4HA
    DB02541    		 3 C4 H12 N O InChI=1S/C4H11NO/c5-3-1-2
    -4-6/h6H,1-5H2/p+1;
    BLFRQYKZFKYQLO-UHFFFAOYSA-O    		 [NH3+]CCCCO; C(CCO)C[NH3+]; OCCCC[NH3+] 4-HYDROXYBUTAN-1-AMINIUM
    5462
    4HB
    CHEMBL76398
    ZINC000000225528    		 1 C12 H10 O2 InChI=1S/C12H10O2/c13-11-
    5-1-9(2-6-11)10-3-7-12(14
    )8-4-10/h1-8,13-14H;
    VCCBEIPGXKNHFW-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2ccc(O)cc2; Oc2ccc(c1ccc(O)c
    c1)cc2; c1cc(ccc1c2ccc(cc2)O)O    		 4,4'-DIHYDROXYBIPHENYL
    5463
    4HC
    CHEMBL301141
    DB03410
    ZINC000018154848    		 5 C9 H6 O3 InChI=1S/C9H6O3/c10-7-5-9
    (11)12-8-4-2-1-3-6(7)8/h1
    -5,10H;
    VXIXUWQIVKSKSA-UHFFFAOYSA-N    		 O=C2Oc1ccccc1C(O)=C2; OC1=CC(=O)Oc2ccccc
    12; c1ccc2c(c1)C(=CC(=O)O2)O    		 4-HYDROXY-2H-CHROMEN-2-ONE;
    4-HYDROXY-1-BENZOPYRAN-2-ONE;
    4-HYDROXYCOUMARIN
    5464
    4HD
    DB07111
    ZINC000028135475    		 2 C22 H32 O3 InChI=1S/C22H32O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-21(23)19-20
    -22(24)25/h3-4,6-7,9-10,1
    2-13,15-18,21,23H,2,5,8,1
    1,14,19-20H2,1H3,(H,24,25
    )/b4-3-,7-6-,10-9-,13-12-
    ,16-15-,18-17+/t21-/m1/s1;
    IFRKCNPQVIJFAQ-HBUOOPIGSA-N    		 CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C=C/[C@@H
    ](O)CCC(O)=O; O=C(O)CCC(O)\C=C\C=C/C\C=C
    /C\C=C/C\C=C/C\C=C/CC; CC\C=C/C\C=C/C\C=
    C/C\C=C/C\C=C/C=C/[C@H](CCC(=O)O)O; CCC=
    CCC=CCC=CCC=CCC=CC=C[CH](O)CCC(O)=O; CCC
    =CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)O    		 (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
    5465
    4HE    		 2 C40 H36 Cl Fe N4 O4 InChI=1S/C34H34N4O4.C6H4C
    l.Fe/c1-7-21-17(3)25-13-2
    6-19(5)23(9-11-33(39)40)3
    1(37-26)16-32-24(10-12-34
    (41)42)20(6)28(38-32)15-3
    0-22(8-2)18(4)27(36-30)14
    -29(21)35-25;7-6-4-2-1-3-
    5-6;/h7-8,13-16H,1-2,9-12
    H2,3-6H3,(H4,35,36,37,38,
    39,40,41,42);2-5H;/q;;+2/
    p-2/b25-13-,26-13-,27-14-
    ,28-15-,29-14-,30-15-,31-
    16-,32-16-;;;
    FEKAGXWHIKBYKT-HXFTUNQESA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N
    ]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7
    =C2)C)CCC(=O)O)c9ccc(cc9)Cl)C=C)C; O=C(O
    )CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H]
    =C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C=
    7)C(=C8C)\C=C)c9ccc(cc9)Cl)C; CC1=C(CCC(
    O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc4
    c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2
    )C)c7ccc(Cl)cc7; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C
    (=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl
    )cc7    		 (4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
    5466
    4HF    		 3 C19 H23 N5 O6 S InChI=1S/C19H23N5O6S/c20-
    19-23-15-11(16(27)24-19)7
    -9(8-21-15)1-2-10-3-5-13(
    31-10)17(28)22-12(18(29)3
    0)4-6-14(25)26/h3,5,9,12H
    ,1-2,4,6-8H2,(H,22,28)(H,
    25,26)(H,29,30)(H4,20,21,
    23,24,27)/t9-,12+/m1/s1;
    GQCXGHHHNACOGE-SKDRFNHKSA-N    		 O=C(O)C(NC(=O)c1sc(cc1)CCC3CNC=2N=C(N)NC
    (=O)C=2C3)CCC(=O)O; NC1=NC2=C(C[C@@H](CC
    c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN
    2)C(=O)N1; c1cc(sc1CCC2CC3=C(NC2)N=C(NC3
    =O)N)C(=O)NC(CCC(=O)O)C(=O)O; c1cc(sc1CC
    [C@@H]2CC3=C(NC2)N=C(NC3=O)N)C(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; NC1=NC2=C(C[CH](CCc3s
    c(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=
    O)N1    		 N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID;
    6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID;
    LY309887
    5467
    4HG
    CHEMBL509064
    DB07112
    ZINC000024800213    		 2 C12 H9 I N2 O4 InChI=1S/C12H9IN2O4/c13-8
    -3-1-2-6-7(8)4-14-10(11(6
    )18)12(19)15-5-9(16)17/h1
    -4,18H,5H2,(H,15,19)(H,16
    ,17);
    FUMNLXHPILGSLC-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O; O=C(O)C
    NC(=O)c2ncc1c(I)cccc1c2O; c1cc2c(cnc(c2O
    )C(=O)NCC(=O)O)c(c1)I    		 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
    5468
    4HH
    ZINC000087529030    		 0 C14 H28 N3 O9 P S InChI=1S/C14H28N3O9PS/c1-
    14(2,8-26-27(23,24)25-7-9
    (15)13(21)22)11(19)12(20)
    17-4-3-10(18)16-5-6-28/h9
    ,11,19,28H,3-8,15H2,1-2H3
    ,(H,16,18)(H,17,20)(H,21,
    22)(H,23,24)/t9-,11-/m0/s
    1;
    JVRAFVIBQUUZKZ-ONGXEEELSA-N    		 O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=
    O)NCCS)O)C; CC(C)(COP(=O)(O)OCC(C(=O)O)N
    )C(C(=O)NCCC(=O)NCCS)O; CC(C)(COP(=O)(O)
    OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCC
    S)O; CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[
    CH](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O)(
    =O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=
    O)NCCS    		 4'-phosphopanthetheine-serine;
    O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine
    5469
    4HI
    CHEMBL488636
    ZINC000011687503    		 8 C27 H32 F N3 O5 InChI=1S/C27H32FN3O5/c1-1
    7(2)25-24(27(36)29-16-18-
    6-4-3-5-7-18)30-26(19-8-1
    0-20(28)11-9-19)31(25)13-
    12-21(32)14-22(33)15-23(3
    4)35/h3-11,17,21-22,32-33
    H,12-16H2,1-2H3,(H,29,36)
    (H,34,35)/t21-,22-/m1/s1;
    ATGOOVTXNDYCBK-FGZHOGPDSA-N    		 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(
    nc1C(=O)NCc2ccccc2)c3ccc(F)cc3; CC(C)c1c
    (nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=
    O)NCc3ccccc3; CC(C)c1c(nc(n1CC[C@H](C[C@
    H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3cccc
    c3; CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(
    nc1C(=O)NCc2ccccc2)c3ccc(F)cc3; O=C(O)CC
    (O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3
    ccccc3)C(C)C    		 (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
    5470
    4HJ
    ZINC000263620275    		 0 C21 H32 N3 O11 P S InChI=1S/C21H32N3O11PS/c1
    -21(2,12-35-36(32,33)34-1
    1-14(22)19(29)30)17(27)18
    (28)24-8-7-16(26)23-9-10-
    37-20(31)13-5-3-4-6-15(13
    )25/h3-6,14,17,25,27H,7-1
    2,22H2,1-2H3,(H,23,26)(H,
    24,28)(H,29,30)(H,32,33)/
    t14-,17-/m0/s1;
    BMLYEIIYGCXYAM-YOEHRIQHSA-N    		 CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H
    ](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC(
    C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O
    )NCCSC(=O)c1ccccc1O)O; CC(C)(CO[P](O)(=O
    )OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCC
    SC(=O)c1ccccc1O; NC(COP(O)(OCC(C)(C)C(C(
    NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=
    O)O; CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[
    C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O    		 O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine
    5471
    4HK
    ZINC000095921202    		 1 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c1-2-
    13-7-18-15(9-20(13)28-17-
    5-6-27-12-17)8-19-21(25-2
    6-22(18)19)14-3-4-16(10-2
    3)24-11-14/h3-4,7,9,11,17
    H,2,5-6,8,12H2,1H3,(H,25,
    26)/t17-/m0/s1;
    OAWMFMUHXBYJGX-KRWDZBQOSA-N    		 N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)c
    c4C5)CC; CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc
    4)C#N)cc1O[C@H]5CCOC5; CCc1cc-2c(cc1OC3C
    COC3)Cc4c2n[nH]c4c5ccc(nc5)C#N; CCc1cc-2
    c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)
    C#N; CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#
    N)cc1O[CH]5CCOC5    		 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
    5472
    4HL
    ZINC000098208488    		 0 C16 H17 N3 O5 InChI=1S/C16H17N3O5/c17-1
    2(16(23)24)5-10-6-13(15(2
    2)7-14(10)21)19-18-8-9-1-
    3-11(20)4-2-9/h1-4,6-7,12
    ,18,20,22H,5,8,17H2,(H,23
    ,24)/b19-13+/t12-/m0/s1;
    RJWQUSDGNJBNSR-NHLWYUBBSA-N    		 c1cc(ccc1CN/[NH+]=C/2\C=C(C(=O)C=C2[O-])
    C[C@@H](C(=O)O)N)O; N[CH](CC1=CC(=[NH+]N
    Cc2ccc(O)cc2)C(=CC1=O)[O-])C(O)=O; O=C1C
    =C([O-])/C(C=C1CC(C(=O)O)N)=[NH+]/NCc2cc
    c(O)cc2; N[C@@H](CC1=CC(=[NH+]NCc2ccc(O)
    cc2)C(=CC1=O)[O-])C(O)=O; c1cc(ccc1CN[NH
    +]=C2C=C(C(=O)C=C2[O-])CC(C(=O)O)N)O    		 (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
    5473
    4HM
    DB03764
    ZINC000014880918    		 1 C7 H8 O4 InChI=1S/C7H8O4/c1-10-7-4
    -5(11-9)2-3-6(7)8/h2-4,8-
    9H,1H3;
    DNBCLSZROQUYQN-UHFFFAOYSA-N    		 Oc1ccc(OO)cc1OC; COc1cc(OO)ccc1O; COc1cc
    (ccc1O)OO    		 4-HYDROPEROXY-2-METHOXY-PHENOL
    5474
    4HN
    CHEMBL1957361
    ZINC000073310904    		 2 C23 H17 N3 O2 InChI=1S/C23H17N3O2/c1-2-
    28-21-6-4-3-5-17(21)15-7-
    9-16(10-8-15)22-18(13-24)
    23(27)19-14-25-12-11-20(1
    9)26-22/h3-12,14H,2H2,1H3
    ,(H,26,27);
    IMYDUDGJIZQSHN-UHFFFAOYSA-N    		 CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)
    C#N; CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O
    )c3C#N; N#Cc1c(O)c4c(nc1c3ccc(c2ccccc2OC
    C)cc3)ccnc4    		 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE
    5475
    4HO    		 1 C6 H7 N O2 InChI=1S/C6H7NO2/c1-5-2-3
    -7(9)6(8)4-5/h2-4,9H,1H3;
    AFXHVMLWGXYZJA-UHFFFAOYSA-N    		 CC1=CC(=O)N(C=C1)O; O=C1C=C(C=CN1O)C; CC
    1=CC(=O)N(O)C=C1    		 1-hydroxy-4-methylpyridin-2(1H)-one
    5476
    4HP
    CHEMBL1772
    ZINC000000213065    		 24 C8 H8 O3 InChI=1S/C8H8O3/c9-7-3-1-
    6(2-4-7)5-8(10)11/h1-4,9H
    ,5H2,(H,10,11);
    XQXPVVBIMDBYFF-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(O)cc1; c1cc(ccc1CC(=O)O)O;
    O=C(O)Cc1ccc(O)cc1    		 4-HYDROXYPHENYLACETATE
    5477
    4HQ
    ZINC000019286084    		 1 C8 H13 N5 O2 InChI=1S/C8H13N5O2/c1-12-
    2-4-13(5-3-12)8(14)6-7(9)
    11-15-10-6/h2-5H2,1H3,(H2
    ,9,11);
    KQKPEPOSSQPUOT-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2c(non2)N; N2(C(c1c(non
    1)N)=O)CCN(CC2)C; CN1CCN(CC1)C(=O)c2nonc
    2N    		 (4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone
    5478
    4HR
    ZINC000001996019    		 2 C7 H7 Br O InChI=1S/C7H7BrO/c8-7-4-2
    -1-3-6(7)5-9/h1-4,9H,5H2;
    IOWGHQGLUMEZKG-UHFFFAOYSA-N    		 OCc1ccccc1Br; c1ccc(c(c1)CO)Br; c1(CO)cc
    ccc1Br    		 (2-bromophenyl)methanol
    5479
    4HS
    CHEMBL1362250
    ZINC000008772776    		 1 C5 H4 Br N O InChI=1S/C5H4BrNO/c6-4-1-
    2-5(8)7-3-4/h1-3H,(H,7,8);
    NDMZZQRNZFWMEZ-UHFFFAOYSA-N    		 BrC1=CNC(=O)C=C1; C1=CC(=O)NC=C1Br; C=1N
    C(=O)C=CC=1Br    		 5-bromopyridin-2(1H)-one
    5480
    4HT
    ZINC000005843989    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-7
    (11(15)16)4-6-5-13-8-2-1-
    3-9(14)10(6)8/h1-3,5,7,13
    -14H,4,12H2,(H,15,16)/t7-
    /m0/s1;
    QSHLMQDRPXXYEE-ZETCQYMHSA-N    		 N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O; O=C
    (O)C(N)Cc2c1c(cccc1O)nc2; c1cc2c(c(c1)O)
    c(c[nH]2)C[C@@H](C(=O)O)N; N[CH](Cc1c[nH
    ]c2cccc(O)c12)C(O)=O; c1cc2c(c(c1)O)c(c[
    nH]2)CC(C(=O)O)N    		 4-HYDROXYTRYPTOPHAN
    5481
    4HU
    ZINC000012496091    		 1 C6 H6 Br N O InChI=1S/C6H6BrNO/c7-6-3-
    1-2-5(4-9)8-6/h1-3,9H,4H2;
    XDDGKNRSCDEWBR-UHFFFAOYSA-N    		 c1cc(nc(c1)Br)CO; OCc1cccc(Br)n1; c1(ccc
    c(Br)n1)CO    		 (6-bromopyridin-2-yl)methanol
    5482
    4HV
    ZINC000095921331    		 2 C23 H22 N2 O5 InChI=1S/C23H22N2O5/c1-28
    -20-7-6-17(10-22(20)29-2)
    21-11-18(14-30-21)23(27)2
    5-19(13-26)9-15-4-3-5-16(
    8-15)12-24/h3-8,10-11,14,
    19,26H,9,13H2,1-2H3,(H,25
    ,27)/t19-/m1/s1;
    WYLRQKDQMNFNCH-LJQANCHMSA-N    		 COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3
    cccc(c3)C#N; O=C(c1cc(oc1)c2cc(OC)c(OC)c
    c2)NC(Cc3cccc(C#N)c3)CO; COc1ccc(cc1OC)c
    2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO; COc1c
    cc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3
    )C#N)CO; COc1ccc(cc1OC)c2occ(c2)C(=O)N[C
    @@H](CO)Cc3cccc(c3)C#N    		 N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
    5483
    4HW
    ZINC000200578944    		 1 C18 H16 N8 InChI=1S/C18H16N8/c19-17-
    24-18(23-14-9-5-2-6-10-14
    )25-26(17)16-11-15(20-12-
    21-16)22-13-7-3-1-4-8-13/
    h1-12H,(H,20,21,22)(H3,19
    ,23,24,25);
    PYFLNUFSEAXOHE-UHFFFAOYSA-N    		 c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4cccc
    c4; c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4cc
    ccc4)N; Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc
    4)ncn3    		 N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
    5484
    4HX
    CHEMBL427286
    ZINC000014977543    		 2 C11 H22 N8 O5 InChI=1S/C11H22N8O5/c12-7
    (2-1-3-15-11(14)17-19(23)
    24)10(21)18(22)6-4-8(9(13
    )20)16-5-6/h6-8,16,22H,1-
    5,12H2,(H2,13,20)(H3,14,1
    5,17)/t6-,7+,8+/m1/s1;
    CTHMJCQUZVLLJU-CSMHCCOUSA-N    		 N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)
    [C@H]1CN[C@@H](C1)C(N)=O; [H]/N=C(/NCCC[
    C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O)
    N)\N[N+](=O)[O-]; O=C(N)C1NCC(N(O)C(=O)C
    (N)CCCNC(=[N@H])N[N+]([O-])=O)C1; N[CH](
    CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[
    CH](C1)C(N)=O; [H]N=C(NCCCC(C(=O)N(C1CC(
    NC1)C(=O)N)O)N)N[N+](=O)[O-]    		 (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE;
    4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE
    5485
    4HY
    CHEMBL41632
    DB03604
    ZINC000004217580    		 19 C14 H9 I3 O4 InChI=1S/C14H9I3O4/c15-9-
    6-8(1-2-12(9)18)21-14-10(
    16)3-7(4-11(14)17)5-13(19
    )20/h1-4,6,18H,5H2,(H,19,
    20);
    UOWZUVNAGUAEQC-UHFFFAOYSA-N    		 Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O; OC(=
    O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1; c1cc
    (c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O    		 [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
    5486
    4HZ
    ZINC000145219205    		 1 C16 H13 Cl F4 N6 O InChI=1S/C16H13ClF4N6O/c1
    -7(15(28)25-6-16(19,20)21
    )26-14-11(18)5-24-13(27-1
    4)10-4-23-12-9(10)2-8(17)
    3-22-12/h2-5,7H,6H2,1H3,(
    H,22,23)(H,25,28)(H,24,26
    ,27)/t7-/m0/s1;
    JWSTVRZOAIEUAO-ZETCQYMHSA-N    		 C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(N
    CC(F)(F)F)=O; CC(C(=O)NCC(F)(F)F)Nc1c(cn
    c(n1)c2c[nH]c3c2cc(cn3)Cl)F; C[C@@H](C(=
    O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(c
    n3)Cl)F; C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(
    Cl)cc23)C(=O)NCC(F)(F)F; C[C@H](Nc1nc(nc
    c1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F    		 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
    5487
    4I0    		 1 C30 H34 F2 N8 O S InChI=1S/C30H34F2N8OS/c1-
    3-24-29(36(2)30-35-28(25(
    16-33)42-30)20-4-6-21(31)
    7-5-20)40-18-23(8-9-26(40
    )34-24)38-14-12-37(13-15-
    38)19-27(41)39-11-10-22(3
    2)17-39/h4-9,18,22,30,35H
    ,3,10-15,17,19H2,1-2H3/t2
    2-,30+/m1/s1;
    HIEJMXWIPDOGLP-RCRUUEGKSA-N    		 CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4
    ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6;
    CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CCC
    (C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F; CC
    c1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CC[C@H
    ](C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F; C
    Cc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c
    4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F)
    C6    		 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
    5488
    4I1
    CHEMBL3139878
    ZINC000008221028    		 7 C18 H34 O2 InChI=1S/C18H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h12-1
    3H,2-11,14-17H2,1H3,(H,19
    ,20)/b13-12-;
    CNVZJPUDSLNTQU-SEYXRHQNSA-N    		 CCCCCCCCCCC\C=C/CCCCC(O)=O; CCCCCCCCCCCC
    =CCCCCC(=O)O; CCCCCCCCCCCC=CCCCCC(O)=O;
    CCCCCCCCCCC/C=C\CCCCC(=O)O    		 Petroselinic acid
    5489
    4I2
    ZINC000002571121    		 4 C18 H14 F3 N3 O S InChI=1S/C18H14F3N3OS/c1-
    11(25)22-14-7-5-12(6-8-14
    )16-10-26-17(24-16)23-15-
    4-2-3-13(9-15)18(19,20)21
    /h2-10H,1H3,(H,22,25)(H,2
    3,24);
    WCPMDFWXUJATQO-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)C(F
    )(F)F; CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3
    )C(F)(F)F)n2; CC(=O)Nc1ccc(cc1)c1csc(Nc2
    cccc(c2)C(F)(F)F)n1    		 N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
    5490
    4I4
    ZINC000098208489    		 1 C20 H27 N6 O3 InChI=1S/C20H26N6O3/c21-1
    9(28)16-9-5-11-25(16)20(2
    9)17-12-15(23-24-22)13-26
    (17)18(27)10-4-8-14-6-2-1
    -3-7-14/h1-3,6-7,15-17,22
    H,4-5,8-13H2,(H-,21,28)/p
    +1/t15-,16-,17-/m0/s1;
    MSQNNNMEZVPGEM-ULQDDVLXSA-O    		 O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2cc
    ccc2)CC(/N=[N+]=[N@H])C3; [H]/N=C(/[C@@H
    ]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3
    ccccc3)N=[N+]=N)\O; c1ccc(cc1)CCCC(=O)N2
    CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N; OC(=N
    )[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3
    ccccc3)N=[N+]=N; OC(=N)[C@@H]1CCCN1C(=O)
    [C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+
    ]=N    		 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
    5491
    4I5
    CHEMBL198609
    ZINC000000499303    		 6 C14 H15 Cl N2 O InChI=1S/C14H15ClN2O/c15-
    8-5-6-12-11(7-8)9-3-1-2-4
    -10(14(16)18)13(9)17-12/h
    5-7,10,17H,1-4H2,(H2,16,1
    8)/t10-/m0/s1;
    ABIVOOWWGYJNLV-JTQLQIEISA-N    		 NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23; c
    1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N; c1
    cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N;
    NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23; C
    lc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3    		 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
    5492
    4I6
    CHEMBL426404
    ZINC000038141429    		 1 C9 H F17 O2 InChI=1S/C9HF17O2/c10-2(1
    1,1(27)28)3(12,13)4(14,15
    )5(16,17)6(18,19)7(20,21)
    8(22,23)9(24,25)26/h(H,27
    ,28);
    UZUFPBIDKMEQEQ-UHFFFAOYSA-N    		 C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(
    F)F)(F)F)(F)F)(F)F)(F)F)O; OC(=O)C(F)(F)
    C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(
    F)C(F)(F)F    		 perfluorononanoic acid
    5493
    4I7    		 4 C34 H32 F3 N5 O3 S InChI=1S/C34H32F3N5O3S/c1
    -44-28-11-10-21(18-29(28)
    45-19-22-6-2-5-9-26(22)34
    (35,36)37)30-24-7-3-4-8-2
    5(24)33(43)42(40-30)23-12
    -15-41(16-13-23)32-31-27(
    14-17-46-31)38-20-39-32/h
    2-6,9-11,14,17-18,20,23-2
    5H,7-8,12-13,15-16,19H2,1
    H3/t24-,25+/m0/s1;
    BVADHKPPTNFKBH-LOSJGSFVSA-N    		 COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CC
    N(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]3
    7; COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C
    (=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6
    ; COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(
    =O)[C@H]4[C@@H]3CC=CC4)C5CCN(CC5)c6c7c(c
    cs7)ncn6; COc1ccc(cc1OCc2ccccc2C(F)(F)F)
    C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H
    ]7CC=CC[C@H]37    		 (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
    5494
    4I8
    CHEMBL4087272
    ZINC000039247236    		 1 C9 H7 N O4 InChI=1S/C9H7NO4/c1-13-8(
    11)5-2-3-6-7(4-5)14-9(12)
    10-6/h2-4H,1H3,(H,10,12);
    FUJBKRLYHYJMNF-UHFFFAOYSA-N    		 COC(=O)c1ccc2NC(=O)Oc2c1; COC(=O)c1ccc2c
    (c1)OC(=O)N2    		 methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
    5495
    4I9
    CHEMBL4862535    		 1 C15 H11 Cl N2 O2 InChI=1S/C15H11ClN2O2/c1-
    9-12(16)7-17-8-14(9)20-15
    (19)11-3-2-4-13-10(11)5-6
    -18-13/h2-8,18H,1H3;
    IUYFODOLXCDVEV-UHFFFAOYSA-N    		 Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23; Cc1
    c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3; Cc1c(C
    l)cncc1OC(=O)c1cccc2[NH]ccc12    		 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
    5496
    4IA
    CHEMBL116158
    ZINC000000151915    		 2 C10 H12 O2 InChI=1S/C10H12O2/c1-7(2)
    8-3-5-9(6-4-8)10(11)12/h3
    -7H,1-2H3,(H,11,12);
    CKMXAIVXVKGGFM-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)C(O)=O; CC(C)c1ccc(cc1)C(
    =O)O    		 4-propan-2-ylbenzoic acid
    5497
    4IB    		 1 C15 H12 I4 O2 InChI=1S/C15H12I4O2/c1-15
    (2,7-3-9(16)13(20)10(17)4
    -7)8-5-11(18)14(21)12(19)
    6-8/h3-6,20-21H,1-2H3;
    ISISIYIPOKCZRJ-UHFFFAOYSA-N    		 CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c
    2; CC(C)(c1cc(c(c(c1)I)O)I)c2cc(c(c(c2)I
    )O)I    		 TETRAIODOBISPHENOLA
    5498
    4IC    		 2 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c10-7(1
    1)3-1-2-6-4-8-5-9-6/h1-2,
    4-5H,3H2,(H,8,9)(H,10,11)
    /b2-1+;
    KGQDUHSSIRUHKI-OWOJBTEDSA-N    		 OC(=O)CC=Cc1c[nH]cn1; OC(=O)C\C=C\c1c[nH
    ]cn1; O=C(O)C/C=C/c1ncnc1; c1c(nc[nH]1)/
    C=C/CC(=O)O; c1c(nc[nH]1)C=CCC(=O)O    		 (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
    5499
    4ID
    CHEMBL2402206
    ZINC000045987605    		 6 C21 H18 F3 N3 O4 S2 InChI=1S/C21H18F3N3O4S2/c
    1-12-7-8-16(13(2)9-12)33(
    30,31)17-10-25-20(27-19(1
    7)29)32-11-18(28)26-15-6-
    4-3-5-14(15)21(22,23)24/h
    3-10H,11H2,1-2H3,(H,26,28
    )(H,25,27,29);
    XHKKCXMZBGDTIT-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC
    (=O)Nc3ccccc3C(F)(F)F; Cc1ccc(c(C)c1)[S]
    (=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(
    F)(F)F; O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1
    C(F)(F)F)NC2=O)c3ccc(cc3C)C    		 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
    5500
    4IE
    CHEMBL2220409
    ZINC000095564651    		 1 C25 H31 Br N InChI=1S/C25H31BrN/c1-25(
    2)21-14-13-20(23(25)15-21
    )17-27(3,4)16-18-9-11-19(
    12-10-18)22-7-5-6-8-24(22
    )26/h5-13,21,23H,14-17H2,
    1-4H3/q+1/t21-,23-/m0/s1;
    BDKXRZBYASMPGB-GMAHTHKFSA-N    		 CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4
    ccccc4Br)[CH]1C2; CC1(C)[C@H]2CC=C(C[N+]
    (C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2; C
    C1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4c
    cccc4Br)C; CC1([C@H]2CC=C([C@@H]1C2)C[N+
    ](C)(C)Cc3ccc(cc3)c4ccccc4Br)C    		 [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium;
    VUF11222
    5501
    4IF
    CHEMBL1236642
    DB04801
    ZINC000014881303    		 1 C18 H34 O2 InChI=1S/C18H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h7-8H
    ,2-6,9-17H2,1H3,(H,19,20)
    /b8-7-;
    UWHZIFQPPBDJPM-FPLPWBNLSA-N    		 CCCCCC/C=C\CCCCCCCCCC(=O)O; CCCCCC\C=C/C
    CCCCCCCCC(O)=O; CCCCCCC=CCCCCCCCCCC(=O)O
    ; CCCCCCC=CCCCCCCCCCC(O)=O    		 cis-vaccenic acid
    5502
    4IG
    DB07113
    ZINC000014966309    		 2 C24 H25 F2 N5 O3 InChI=1S/C24H25F2N5O3/c1-
    3-17-20(22(27)30-24(28)29
    -17)13-5-6-19-18(11-13)31
    (7-4-8-33-2)23(32)21(34-1
    9)14-9-15(25)12-16(26)10-
    14/h5-6,9-12,21H,3-4,7-8H
    2,1-2H3,(H4,27,28,29,30)/
    t21-/m0/s1;
    KHZQOXQOUCGGGA-NRFANRHFSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3
    )c4cc(cc(c4)F)F)CCCOC; CCc1nc(N)nc(N)c1c
    2ccc3O[CH](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F
    )c4; Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N)
    N)CC)cc3N(C4=O)CCCOC; CCc1nc(N)nc(N)c1c2
    ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F
    )c4    		 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE
    5503
    4IH
    CHEMBL4117684    		 1 C17 H21 Cl N2 O2 S InChI=1S/C17H21ClN2O2S/c1
    -23(21,22)20-11-5-10-19-1
    3-14-8-9-16(17(18)12-14)1
    5-6-3-2-4-7-15/h2-4,6-9,1
    2,19-20H,5,10-11,13H2,1H3;
    LUZVYKGXPCFBGZ-UHFFFAOYSA-N    		 C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
    ; CS(=O)(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2    		 ~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide
    5504
    4II
    ZINC000015721946    		 0 C9 H10 N4 O2 InChI=1S/C9H10N4O2/c10-8(
    9(14)15)5-6-1-3-7(4-2-6)1
    2-13-11/h1-4,8H,5,10H2,(H
    ,14,15)/t8-/m0/s1;
    NEMHIKRLROONTL-QMMMGPOBSA-N    		 c1cc(ccc1CC(C(=O)O)N)N=[N+]=[N-]; c1cc(c
    cc1C[C@@H](C(=O)O)N)N=[N+]=[N-]; N[C@@H]
    (Cc1ccc(cc1)N=[N+]=[N-])C(O)=O; N[CH](Cc
    1ccc(cc1)N=[N+]=[N-])C(O)=O    		 (2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid
    5505
    4IJ
    CHEMBL4874639    		 1 C14 H11 Cl N2 O2 InChI=1S/C14H11ClN2O2/c15
    -9-6-10(8-16-7-9)19-14(18
    )12-2-1-3-13-11(12)4-5-17
    -13/h1-3,6-8,17H,4-5H2;
    JROSKNTUYSPHGX-UHFFFAOYSA-N    		 Clc1cncc(OC(=O)c2cccc3NCCc23)c1; c1cc(c2
    c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl; Clc1cc(cnc
    1)OC(=O)c1cccc2NCCc12    		 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
    5506
    4IK
    ZINC000098208490    		 5 C16 H25 N7 O5 InChI=1S/C16H25N7O5/c17-4
    -7(1-2-8(18)16(26)27)3-9-
    11(24)12(25)15(28-9)23-6-
    22-10-13(19)20-5-21-14(10
    )23/h5-9,11-12,15,24-25H,
    1-4,17-18H2,(H,26,27)(H2,
    19,20,21)/t7-,8-,9+,11+,1
    2+,15+/m0/s1;
    CPUNUFGYWFHFOF-TVDBPQCTSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O
    )O)N)CN)O)O)N; NC[C@@H](CC[C@H](N)C(O)=O
    )C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)ncnc23; O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H
    ](C(=O)O)N)CN)O)O)N; NC[CH](CC[CH](N)C(O
    )=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23    		 (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid
    5507
    4IL
    ZINC000238730909    		 6 C27 H31 N3 O5 InChI=1S/C27H31N3O5/c1-15
    (2)10-12-28-20-14-17(35-5
    )8-9-18(20)22-23(28)21(13
    -16(3)4)30-25(32)19-7-6-1
    1-29(19)26(33)27(30,34)24
    (22)31/h8-10,13-14,19,21,
    34H,6-7,11-12H2,1-5H3/t19
    -,21-,27+/m0/s1;
    PKXCLEPXRNTYPU-BKCZMFJTSA-N    		 COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)
    N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23
    ; CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C
    (=O)C4(C3=O)O)C=C(C)C)OC)C; CC(=CCn1c2cc
    (ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)
    [C@@]4(C3=O)O)C=C(C)C)OC)C; COc1ccc2c(c1
    )n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5C
    CCN5C(=O)[C]4(O)C(=O)c23    		 13-Oxofumitremorgin B;
    (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione
    5508
    4IM    		 2 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    3(21-25(9,10)11)2(8)5(23-
    27(15,16)17)6(24-28(18,19
    )20)4(1)22-26(12,13)14/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2+,3-,4+,5-,6-;
    CIPFCGZLFXVXBG-FAEUDGQSSA-N    		 O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P]
    (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(
    O)=O; O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O
    )[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)
    [C@@H]1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)
    (O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)
    O; [C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(
    O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O    		 scyllo-inositol 1,2,3,5-tetrakisphosphate;
    [(1R,2S,4R,5S)-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
    5509
    4IN
    DB02286
    ZINC000053683620    		 0 C11 H13 N3 O2 InChI=1S/C11H13N3O2/c12-7
    -2-1-3-9-10(7)6(5-14-9)4-
    8(13)11(15)16/h1-3,5,8,14
    H,4,12-13H2,(H,15,16)/t8-
    /m0/s1;
    JUDQOTGDEFNIKF-QMMMGPOBSA-N    		 N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O; c1c
    c(c2c(c1)[nH]cc2CC(C(=O)O)N)N; c1cc(c2c(
    c1)[nH]cc2C[C@@H](C(=O)O)N)N; N[CH](Cc1c
    [nH]c2cccc(N)c12)C(O)=O; O=C(O)C(N)Cc2c1
    c(cccc1nc2)N    		 4-AMINO-L-TRYPTOPHAN;
    2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
    5510
    4IO
    CHEMBL496316
    ZINC000040974525    		 1 C20 H12 Cl N3 O6 S InChI=1S/C20H12ClN3O6S/c2
    1-15-9-17(12-22-11-15)30-
    20(25)14-4-5-19-13(8-14)6
    -7-23(19)31(28,29)18-3-1-
    2-16(10-18)24(26)27/h1-12
    H;
    LXKXHISGOOZAGB-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)
    Oc4cc(cnc4)Cl)[N+](=O)[O-]; [O-][N+](=O)
    c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O
    )Oc4cncc(Cl)c4; [O-][N+](=O)c1cc(ccc1)S(
    =O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1    		 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
    5511
    4IP
    CHEMBL23552
    DB01863
    ZINC000012494830    		 50 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    3(21-25(9,10)11)2(8)5(23-
    27(15,16)17)6(24-28(18,19
    )20)4(1)22-26(12,13)14/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2-,3-,4+,5-,6-/
    m0/s1;
    CIPFCGZLFXVXBG-CNWJWELYSA-N    		 O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O
    )(O)O)C1OP(=O)(O)O; [C@H]1([C@H](C([C@H]
    ([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(
    O)O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=
    O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C1OP(
    =O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O
    )O)O; O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O
    )[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)
    [C@H]1O[P](O)(O)=O    		 INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
    5512
    4IQ
    CHEMBL4870611    		 1 C19 H25 N3 O4 S2 InChI=1S/C19H25N3O4S2/c1-
    16-2-4-18(5-3-16)14-21-12
    -13-27(23,24)22(15-21)11-
    10-17-6-8-19(9-7-17)28(20
    ,25)26/h2-9H,10-15H2,1H3,
    (H2,20,25,26);
    RGMYFIVOQGMVRR-UHFFFAOYSA-N    		 Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S]
    (N)(=O)=O)C2)cc1; Cc1ccc(cc1)CN2CCS(=O)(
    =O)N(C2)CCc3ccc(cc3)S(=O)(=O)N    		 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
    5513
    4IR    		 15 C28 H45 Cl Ir N5 O4 S2 InChI=1S/C18H27N5O4S2.C10
    H18.ClH.Ir/c19-9-10-20-29
    (26,27)13-7-5-12(6-8-13)2
    1-16(24)4-2-1-3-15-17-14(
    11-28-15)22-18(25)23-17;1
    -6-7(2)9(4)10(5)8(6)3;;/h
    5-8,14-15,17,20H,1-4,9-11
    ,19H2,(H,21,24)(H2,22,23,
    25);6-8H,1-5H3;1H;/q;;;+3
    /p-1/t14-,15-,17-;6-,7+,8
    -;;/m0.../s1;
    OPJZDGOSRZOXTM-DYKJULMGSA-M    		 C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C
    )C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O
    )CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)
    C; C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53
    C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC
    (=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C; CC12|[I
    r++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(
    =O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc
    7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C
    ; CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)
    c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]8
    9)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C
    ; Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)C
    CCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7
    (C89C)C)C)C)C    		 {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III);
    N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)
    5514
    4IS    		 8 C10 H9 F2 N InChI=1S/C10H9F2N/c11-7-3
    -4-9(12)8(6-7)10-2-1-5-13
    -10/h3-4,6H,1-2,5H2;
    QIZHVCUPPAMGIW-UHFFFAOYSA-N    		 c1cc(c(cc1F)C2=NCCC2)F; Fc1ccc(F)c(c1)C2
    =NCCC2    		 5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole
    5515
    4IT    		 2 C23 H31 N5 O4 InChI=1S/C23H31N5O4/c1-13
    (2)9-18(22(30)26-15(12-24
    )10-14-7-8-25-21(14)29)28
    -23(31)19-11-16-17(27-19)
    5-4-6-20(16)32-3/h4-6,11-
    15,18,24,27H,7-10H2,1-3H3
    ,(H,25,29)(H,26,30)(H,28,
    31)/b24-12+/t14-,15-,18-/
    m0/s1;
    FFNRAVWDJXOFBV-NGIQPVBXSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N; COc1cc
    cc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[C
    H](C[CH]3CCNC3=O)C=N; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C=N)NC(=O)c2cc3c([nH]2)cccc3OC;
    [H]/N=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC
    (C)C)NC(=O)c2cc3c([nH]2)cccc3OC; COc1ccc
    c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1C
    CNC1=O)C=N    		 N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    5516
    4IU
    CHEMBL4850222    		 2 C16 H18 N2 O6 InChI=1S/C16H18N2O6/c1-18
    -11-6-9(16(21)22)2-3-10(1
    1)17-14(18)8-24-12-4-5-23
    -13(7-19)15(12)20/h2-6,12
    -13,15,19-20H,7-8H2,1H3,(
    H,21,22)/t12-,13-,15-/m1/
    s1;
    QQZYRRIGHJNGGY-UMVBOHGHSA-N    		 Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc
    13)C(O)=O; Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[
    C@@H]([C@@H]3O)CO)C(=O)O; Cn1c2cc(ccc2nc
    1COC3C=COC(C3O)CO)C(=O)O; Cn1c(CO[C@@H]2
    C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O    		 2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
    5517
    4IV    		 2 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-13
    -16(14(2)26-22-13)12-25-1
    8-10-6-4-8-15(18)20(23)21
    -17-9-5-7-11-19(17)24-3/h
    4-11H,12H2,1-3H3,(H,21,23
    );
    JUPXIAWRJFYWOF-UHFFFAOYSA-N    		 Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3ccccc3OC;
    COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C    		 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide
    5518
    4IW    		 1 C12 H22 O10 Se2 InChI=1S/C12H22O10Se2/c13
    -1-3-5(15)7(17)9(19)11(21
    -3)23-24-12-10(20)8(18)6(
    16)4(2-14)22-12/h3-20H,1-
    2H2/t3-,4-,5+,6+,7+,8+,9-
    ,10-,11+,12+/m1/s1;
    YPCORAJAZUQWFF-ZFDCCPEWSA-N    		 OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](
    O)[C@H]1O; OC1C([Se][Se]C2OC(CO)C(O)C(O)
    C2O)OC(CO)C(O)C1O; OC[CH]1O[CH]([Se][Se]
    [CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](
    O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)[Se][Se]
    C2C(C(C(C(O2)CO)O)O)O)O)O)O)O; C([C@@H]1
    [C@@H]([C@@H]([C@H]([C@@H](O1)[Se][Se][C
    @H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
    )O)O)O)O    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
    5519
    4IX    		 2 C21 H31 N5 O8 InChI=1S/C21H31N5O8/c27-1
    2-17-18(29)19(30)20(31)21
    (34-17)33-9-2-1-4-14-11-2
    6(25-24-14)8-3-5-13-6-7-1
    6(28)15(23-13)10-22-32/h6
    -7,10-11,17-21,27-32H,1-5
    ,8-9,12H2/b22-10-/t17-,18
    -,19+,20-,21-/m1/s1;
    XSKZXNAZWMWYGQ-WXHIOXNPSA-N    		 c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)
    CO)O)O)O)C=NO)O; c1cc(c(nc1CCCn2cc(nn2)C
    CCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C
    O)O)O)O)/C=N\O)O; OC[CH]1O[CH](OCCCCc2cn
    (CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)
    [CH]1O; OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3c
    cc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C
    @@H]1O    		 (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    5520
    4IZ    		 1 C12 H22 O10 Se InChI=1S/C12H22O10Se/c13-
    1-3-5(15)7(17)9(19)11(21-
    3)23-12-10(20)8(18)6(16)4
    (2-14)22-12/h3-20H,1-2H2/
    t3-,4-,5+,6+,7+,8+,9-,10-
    ,11+,12+/m1/s1;
    XCXHDIQHVBWOAM-ZFDCCPEWSA-N    		 OC[CH]1O[CH]([Se][CH]2O[CH](CO)[CH](O)[C
    H](O)[CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H
    ]1O[C@@H]([Se][C@@H]2O[C@H](CO)[C@H](O)[
    C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O;
    C(C1C(C(C(C(O1)[Se]C2C(C(C(C(O2)CO)O)O)
    O)O)O)O)O; C([C@@H]1[C@@H]([C@@H]([C@H](
    [C@@H](O1)[Se][C@H]2[C@@H]([C@H]([C@H]([
    C@H](O2)CO)O)O)O)O)O)O)O; OC1C(OC(CO)C(O
    )C1O)[Se]C1OC(CO)C(O)C(O)C1O    		 beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
    5521
    4J0    		 3 C44 H68 N12 O24 InChI=1S/C44H68N12O24/c57
    -11-20-25(53-7-16(45-49-5
    3)3-1-5-74-43-38(72)33(67
    )28(62)23(14-60)79-43)30(
    64)35(69)40(76-20)18-9-55
    (51-47-18)27-22(13-59)78-
    42(37(71)32(27)66)56-10-1
    9(48-52-56)41-36(70)31(65
    )26(21(12-58)77-41)54-8-1
    7(46-50-54)4-2-6-75-44-39
    (73)34(68)29(63)24(15-61)
    80-44/h7-10,20-44,57-73H,
    1-6,11-15H2/t20-,21-,22-,
    23-,24-,25-,26-,27-,28+,2
    9+,30+,31+,32+,33+,34+,35
    -,36-,37-,38-,39-,40+,41+
    ,42-,43-,44-/m1/s1;
    LHMBJXKVNLAJJD-QFAUSYGLSA-N    		 c1c(nnn1C2C(OC(C(C2O)O)c3cn(nn3)C4C(OC(C
    (C4O)O)n5cc(nn5)C6C(C(C(C(O6)CO)n7cc(nn7
    )CCCOC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)CCC
    OC9C(C(C(C(O9)CO)O)O)O; OC[C@H]1O[C@@H](
    OCCCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@
    H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[
    C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C
    @H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CCCO[C
    @@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)n
    n8)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1[C@
    @H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(n
    n3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)
    n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H]
    (O6)CO)n7cc(nn7)CCCO[C@H]8[C@@H]([C@H]([
    C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CCCO[C@
    H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O;
    OC[CH]1O[CH](OCCCc2cn(nn2)[CH]3[CH](CO)
    O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O[CH](
    CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]7O[CH
    ](CO)[CH]([CH](O)[CH]7O)n8cc(CCCO[CH]9O[
    CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](O)[
    CH](O)[CH]1O; OC1C(O)C(O)C(CO)OC1OCCCc2c
    n(nn2)C3C(C(O)C(OC3CO)c4cn(nn4)C5C(C(O)C
    (OC5CO)n6cc(nn6)C7C(C(O)C(C(O7)CO)n8nnc(
    c8)CCCOC9OC(CO)C(O)C(O)C9O)O)O)O    		 (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
    5522
    4J1    		 3 C22 H33 N5 O8 InChI=1S/C22H33N5O8/c28-1
    3-18-19(30)20(31)21(32)22
    (35-18)34-10-4-2-6-15-12-
    27(26-25-15)9-3-1-5-14-7-
    8-17(29)16(24-14)11-23-33
    /h7-8,11-12,18-22,28-33H,
    1-6,9-10,13H2/b23-11-/t18
    -,19-,20+,21-,22-/m1/s1;
    CPMPZKJNKKACAD-PVOZXIKOSA-N    		 c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
    ; c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C(
    O3)CO)O)O)O)C=NO)O; OC[C@H]1O[C@@H](OCCC
    Cc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](
    O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](OCCCCc
    2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH
    ](O)[CH]1O    		 (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    5523
    4J2
    ZINC000000128259    		 0 C13 H13 N O2 InChI=1S/C13H13NO2/c14-12
    (13(15)16)8-9-5-6-10-3-1-
    2-4-11(10)7-9/h1-7,12H,8,
    14H2,(H,15,16)/t12-/m1/s1;
    JPZXHKDZASGCLU-GFCCVEGCSA-N    		 c1ccc2cc(ccc2c1)CC(C(=O)O)N; c1ccc2cc(cc
    c2c1)C[C@H](C(=O)O)N; N[C@H](Cc1ccc2cccc
    c2c1)C(O)=O; N[CH](Cc1ccc2ccccc2c1)C(O)=
    O; NC(Cc1ccc2ccccc2c1)C(=O)O    		 (2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
    5524
    4J3    		 1 H4 N2 O3 S InChI=1S/H4N2O3S/c1-5-6(2
    ,3)4/h1H2,(H2,2,3,4);
    BTXCHYCUHBGRMK-UHFFFAOYSA-N    		 NOS(=O)(=O)N; NO[S](N)(=O)=O; NS(=O)(ON)
    =O    		 amino(aminooxy)sulfane dioxide;
    Hydroxylamine-O-sulfonamide
    5525
    4J4
    ZINC000584905003    		 0 C18 H18 F2 N2 O3 S InChI=1S/C18H18F2N2O3S/c1
    9-13-5-6-14(15(20)7-13)12
    -3-1-11(2-4-12)8-22-17(23
    )10-26-9-16(21)18(24)25/h
    1-7,16H,8-10,21H2,(H,22,2
    3)(H,24,25)/t16-/m0/s1;
    OVDOQIXQRGSAFH-INIZCTEOSA-N    		 c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F
    )F; c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c
    2ccc(cc2F)F; NC(C(=O)O)CSCC(=O)NCc1ccc(c
    c1)c2c(F)cc(cc2)F; N[C@@H](CSCC(=O)NCc1c
    cc(cc1)c2ccc(F)cc2F)C(O)=O; N[CH](CSCC(=
    O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O    		 S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
    5526
    4J5    		 0 C5 H13 N4 O2 InChI=1S/C5H12N4O2/c6-3(4
    (10)11)1-2-9-5(7)8/h3H,1-
    2,6H2,(H,10,11)(H4,7,8,9)
    /p+1/t3-/m0/s1;
    IFPQOXNWLSRZKX-VKHMYHEASA-O    		 C(CNC(=[NH2+])N)C(C(=O)O)N; N[C@@H](CCNC
    (N)=[NH2+])C(O)=O; OC(=O)C(N)CCNC(=[N@H2
    +])N; N[CH](CCNC(N)=[NH2+])C(O)=O; C(CNC
    (=[NH2+])N)[C@@H](C(=O)O)N    		 amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
    5527
    4J6
    ZINC000584905014    		 25 C15 H26 N4 O6 S2 InChI=1S/C15H26N4O6S2/c1-
    7-12(11(6-20)8(2)21)19-13
    (15(22)23)14(7)26-10-3-9(
    17-5-10)4-18-27(16,24)25/
    h6-12,17-19,21H,3-5H2,1-2
    H3,(H,22,23)(H2,16,24,25)
    /t7-,8-,9+,10+,11-,12-/m1
    /s1;
    QJKQOMNNBOTMCR-PQTSNVLCSA-N    		 CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O
    )C(C=O)C(C)O; C[CH](O)[CH](C=O)[CH]1NC(=
    C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)
    C(O)=O; C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=
    C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@
    H]1C)C(O)=O; C[C@@H]1[C@@H](NC(=C1S[C@H]
    2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=
    O)[C@@H](C)O; CC(O)C(C=O)C2NC(C(O)=O)=C(
    SC1CNC(CNS(N)(=O)=O)C1)C2C    		 (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
    Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)
    5528
    4J7
    CHEMBL5185225
    ZINC000230585796    		 1 C26 H25 F2 N7 O6 S2 InChI=1S/C26H25F2N7O6S2/c
    1-15-12-21(33-32-15)29-24
    -23(40-2)25(34-8-10-41-11
    -9-34)31-26(30-24)42-20-7
    -6-17(13-18(20)27)43(38,3
    9)14-16-4-3-5-19(22(16)28
    )35(36)37/h3-7,12-13H,8-1
    1,14H2,1-2H3,(H2,29,30,31
    ,32,33);
    HHJSKDRCUMVWKF-UHFFFAOYSA-N    		 COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](
    =O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCO
    CC5; Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc
    3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5C
    COCC5)OC; c2c(S(=O)(=O)Cc1cccc([N+]([O-]
    )=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4
    )Nc5cc(nn5)C)F    		 2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
    5529
    4J8
    CHEMBL574
    DB17299
    ZINC000000388056    		 6 C7 H9 N O2 S InChI=1S/C7H9NO2S/c1-6-2-
    4-7(5-3-6)11(8,9)10/h2-5H
    ,1H3,(H2,8,9,10);
    LMYRWZFENFIFIT-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N; Cc1ccc(cc1)[S](N)
    (=O)=O; c1(ccc(S(=O)(=O)N)cc1)C    		 4-methylbenzenesulfonamide
    5530
    4J9
    CHEMBL3590186    		 4 C40 H60 N12 O24 InChI=1S/C40H60N12O24/c53
    -5-16-21(49-1-12(41-45-49
    )10-70-39-34(68)29(63)24(
    58)19(8-56)75-39)26(60)31
    (65)36(72-16)14-3-51(47-4
    3-14)23-18(7-55)74-38(33(
    67)28(23)62)52-4-15(44-48
    -52)37-32(66)27(61)22(17(
    6-54)73-37)50-2-13(42-46-
    50)11-71-40-35(69)30(64)2
    5(59)20(9-57)76-40/h1-4,1
    6-40,53-69H,5-11H2/t16-,1
    7-,18-,19-,20-,21-,22-,23
    -,24+,25+,26+,27+,28+,29+
    ,30+,31-,32-,33-,34-,35-,
    36+,37+,38-,39-,40-/m1/s1;
    VSDJVODUXIZSKO-LYPAKNIXSA-N    		 c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]
    2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]
    ([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([
    C@@H]([C@H](O6)CO)n7cc(nn7)CO[C@H]8[C@@H
    ]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)C
    O)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO
    )O)O)O; OC[CH]1O[CH](OCc2cn(nn2)[CH]3[CH
    ](CO)O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O
    [CH](CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]
    7O[CH](CO)[CH]([CH](O)[CH]7O)n8cc(CO[CH]
    9O[CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](
    O)[CH](O)[CH]1O; c1c(nnn1C2C(OC(C(C2O)O)
    c3cn(nn3)C4C(OC(C(C4O)O)n5cc(nn5)C6C(C(C
    (C(O6)CO)n7cc(nn7)COC8C(C(C(C(O8)CO)O)O)
    O)O)O)CO)CO)COC9C(C(C(C(O9)CO)O)O)O; OC[
    C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO
    )O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5
    O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6
    )[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)
    n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)
    [C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O; C9
    (n2cc(COC1OC(C(O)C(O)C1O)CO)nn2)C(O)C(C(
    c3cn(nn3)C8C(C(O)C(n7cc(C6OC(C(n4cc(nn4)
    COC5OC(C(O)C(O)C5O)CO)C(O)C6O)CO)nn7)OC8
    CO)O)OC9CO)O    		 (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
    5531
    4JA
    ZINC000584904948    		 0 C9 H19 O10 P InChI=1S/C9H19O10P/c1-4-6
    (11)7(12)8(13)9(19-4)17-2
    -5(10)3-18-20(14,15)16/h4
    -13H,2-3H2,1H3,(H2,14,15,
    16)/t4-,5+,6-,7+,8-,9-/m1
    /s1;
    MDUJBTMCZXACIH-LTUMISQWSA-N    		 C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[
    C@H](O)[C@@H](O)[C@@H]1O; CC1C(C(C(C(O1)
    OCC(COP(=O)(O)O)O)O)O)O; C[C@@H]1[C@H]([
    C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O
    )O)O)O)O)O; C[CH]1O[CH](OC[CH](O)CO[P](O
    )(O)=O)[CH](O)[CH](O)[CH]1O; P(OCC(COC1O
    C(C(O)C(O)C1O)C)O)(=O)(O)O    		 (2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
    (2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
    (2S)-3-[(6-deoxy-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
    (2S)-3-[(6-deoxy-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
    5532
    4JC
    CHEMBL358263
    ZINC000000403990    		 13 C8 H11 N O2 S InChI=1S/C8H11NO2S/c1-2-7
    -3-5-8(6-4-7)12(9,10)11/h
    3-6H,2H2,1H3,(H2,9,10,11);
    MLTGAVXHWSDGIS-UHFFFAOYSA-N    		 CCc1ccc(cc1)S(=O)(=O)N; O=S(N)(=O)c1ccc(
    cc1)CC; CCc1ccc(cc1)[S](N)(=O)=O    		 4-ethylbenzenesulfonamide
    5533
    4JE
    CHEMBL148660
    ZINC000002941706    		 3 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-2-3
    -8-4-6-9(7-5-8)13(10,11)1
    2/h4-7H,2-3H2,1H3,(H2,10,
    11,12);
    CICCMHNIYTXWRF-UHFFFAOYSA-N    		 CCCc1ccc(cc1)S(=O)(=O)N; CCCc1ccc(cc1)[S
    ](N)(=O)=O; C(Cc1ccc(cc1)S(=O)(=O)N)C    		 4-propylbenzenesulfonamide
    5534
    4JF    		 0 C68 H90 N6 O24 InChI=1S/C68H90N6O24/c1-1
    3-67(97-37-21-33(89-11)57
    (81)25(5)93-37)51(63(87)4
    5-43-47(61(85)41-29(77)17
    -15-27(75)39(41)59(43)83)
    53(71-69)49(45)65(67)95-3
    5-19-31(79)55(73(7)8)23(3
    )91-35)52-64(88)46-44-48(
    62(86)42-30(78)18-16-28(7
    6)40(42)60(44)84)54(72-70
    )50(46)66(96-36-20-32(80)
    56(74(9)10)24(4)92-36)68(
    52,14-2)98-38-22-34(90-12
    )58(82)26(6)94-38/h15-17,
    23-26,31-38,40,48-49,51-5
    2,55-58,65-66,71-72,75-82
    H,13-14,18-22,69-70H2,1-1
    2H3/t23-,24-,25-,26-,31-,
    32-,33-,34-,35+,36+,37-,3
    8-,40-,48+,49-,51-,52-,55
    -,56-,57-,58-,65+,66+,67-
    ,68-/m0/s1;
    TTYVEDUKUXXBDV-HRGUNLHYSA-N    		 CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4
    C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H](
    [C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7
    =C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H]
    ([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H](
    [C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(C
    C=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@
    H](O1)C)O)OC; CC[C@@]1(O[C@H]2C[C@H](OC)
    [C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H]
    (O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(
    =O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[
    C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C
    (O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C
    [C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(
    CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O
    %12)NN)NN; c2c(c1C(C=%12C(C(c1c(c2)O)=O)
    =C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C
    5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)O
    C7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C
    (=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C
    (C%11)OC)O)C=%12NN)=O)O; CCC1(C(C(=O)C2=
    C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C
    (O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7
    C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1
    )C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)
    OC1CC(C(C(O1)C)O)OC; CC[C]1(O[CH]2C[CH](
    OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[
    CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O
    )ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C
    8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9=
    O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C)
    O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH]
    (O)[CH](C)O%12)NN)NN    		 (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11 '-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino -hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside;
    Lomaiviticin A
    5535
    4JG
    CHEMBL3410576
    ZINC000098208491    		 1 C16 H14 N2 O S InChI=1S/C16H14N2OS/c1-10
    -15(11(2)19)20-16(17-10)1
    8-14-8-7-12-5-3-4-6-13(12
    )9-14/h3-9H,1-2H3,(H,17,1
    8);
    CELUMPGHYUOWHA-UHFFFAOYSA-N    		 CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C; Cc1c(sc
    (n1)Nc2ccc3ccccc3c2)C(=O)C; O=C(c1sc(nc1
    C)Nc2ccc3c(c2)cccc3)C    		 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone;
    1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone
    5536
    4JH
    CHEMBL139288
    ZINC000000409377    		 2 C7 H8 Br N InChI=1S/C7H8BrN/c8-7-3-1
    -2-6(4-7)5-9/h1-4H,5,9H2;
    SUYJXERPRICYRX-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)CN; c1(cccc(c1)Br)CN; NCc1
    cccc(Br)c1    		 1-(3-bromophenyl)methanamine
    5537
    4JI
    CHEMBL2030214
    ZINC000004040510    		 6 C23 H27 N O6 InChI=1S/C23H27NO6/c1-15(
    25)24-11-10-16-13-22(29-4
    )23(30-5)14-19(16)20(26)8
    -6-17-12-18(27-2)7-9-21(1
    7)28-3/h6-9,12-14H,10-11H
    2,1-5H3,(H,24,25)/b8-6+;
    LAUMQBPBNOMJLM-SOFGYWHQSA-N    		 COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCN
    C(C)=O)c1; CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2
    cc(ccc2OC)OC)OC)OC; COc1ccc(OC)c(/C=C/C(
    =O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1; CC(=O)N
    CCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)
    OC    		 N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
    5538
    4JJ
    CHEMBL552741
    ZINC000000388066    		 1 C6 H7 Cl N2 InChI=1S/C6H7ClN2/c7-4-1-
    2-5(8)6(9)3-4/h1-3H,8-9H2;
    BXIXXXYDDJVHDL-UHFFFAOYSA-N    		 c1cc(Cl)cc(c1N)N; Nc1ccc(Cl)cc1N; c1cc(c
    (cc1Cl)N)N    		 4-chlorobenzene-1,2-diamine
    5539
    4JK
    ZINC000138414609    		 2 C7 H15 N3 O3 InChI=1S/C7H15N3O3/c8-5(7
    (12)13)2-1-3-10-6(9)4-11/
    h5,11H,1-4,8H2,(H2,9,10)(
    H,12,13)/t5-/m0/s1;
    TXBVSXZGQDGYCU-YFKPBYRVSA-N    		 O=C(O)C(N)CCCNC(=[N@H])CO; C(CC(C(=O)O)N
    )CNC(=N)CO; N[CH](CCCNC(=N)CO)C(O)=O; N[
    C@@H](CCCNC(=N)CO)C(O)=O; [H]/N=C(\CO)/N
    CCC[C@@H](C(=O)O)N    		 (S)-2-AMINO-5-(2-HYDROXYACETIMIDAMIDO)PENTANOIC ACID
    5540
    4JL
    CHEMBL1224554
    ZINC000000157482    		 2 C7 H7 Cl O InChI=1S/C7H7ClO/c8-7-3-1
    -6(5-9)2-4-7/h1-4,9H,5H2;
    PTHGDVCPCZKZKR-UHFFFAOYSA-N    		 OCc1ccc(Cl)cc1; Clc1ccc(cc1)CO; c1cc(ccc
    1CO)Cl    		 (4-chlorophenyl)methanol
    5541
    4JM
    ZINC000004244883    		 4 C7 H9 N S InChI=1S/C7H9NS/c1-9-7-4-
    2-6(8)3-5-7/h2-5H,8H2,1H3;
    YKFROQCFVXOUPW-UHFFFAOYSA-N    		 CSc1ccc(N)cc1; c1(SC)ccc(cc1)N; CSc1ccc(
    cc1)N    		 4-(methylsulfanyl)aniline
    5542
    4JN
    ZINC000001427060    		 2 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-5-2-
    1-4(7)3-8-5/h1-3H,7H2;
    XTHKRYHULUJQHN-UHFFFAOYSA-N    		 c1c(ncc(c1)N)Br; Nc1ccc(Br)nc1; c1cc(ncc
    1N)Br    		 6-bromopyridin-3-amine
    5543
    4JO
    ZINC000019015078    		 6 C6 H7 Br N2 InChI=1S/C6H7BrN2/c1-4-5(
    7)2-3-6(8)9-4/h2-3H,1H3,(
    H2,8,9);
    SEOZHXRTVJPQPZ-UHFFFAOYSA-N    		 Cc1c(ccc(n1)N)Br; Cc1nc(N)ccc1Br; Brc1cc
    c(nc1C)N    		 5-bromo-6-methylpyridin-2-amine
    5544
    4JP
    CHEMBL5184883
    ZINC000002040899    		 1 C7 H6 N2 InChI=1S/C7H6N2/c1-2-6-7(
    8-4-1)3-5-9-6/h1-5,9H;
    XWIYUCRMWCHYJR-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)nc1; [nH]1ccc2ncccc12; n1
    cccc2c1ccn2    		 1H-pyrrolo[3,2-b]pyridine
    5545
    4JQ
    CHEMBL1829962
    ZINC000001612349    		 2 C9 H7 N O2 InChI=1S/C9H7NO2/c10-7-2-
    3-8-6(5-7)1-4-9(11)12-8/h
    1-5H,10H2;
    ZOJAINJCZSVZGW-UHFFFAOYSA-N    		 Nc1ccc2OC(=O)C=Cc2c1; c1cc2c(cc1N)C=CC(=
    O)O2; c1c(cc2c(c1)OC(C=C2)=O)N    		 6-amino-2H-chromen-2-one
    5546
    4JR
    CHEMBL2443213
    ZINC000095921419    		 1 C25 H28 N4 O InChI=1S/C25H28N4O/c1-27-
    18-14-26-23(27)19-28-15-1
    1-25(12-16-28)13-17-29(24
    (25)30)22-9-7-21(8-10-22)
    20-5-3-2-4-6-20/h2-10,14,
    18H,11-13,15-17,19H2,1H3;
    QFZKAEGCEQQJEP-UHFFFAOYSA-N    		 O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc
    5nccn5C; Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(c
    c4)c5ccccc5)C3=O; Cn1ccnc1CN2CCC3(CC2)CC
    N(C3=O)c4ccc(cc4)c5ccccc5    		 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
    5547
    4JS    		 1 C12 H12 N2 O InChI=1S/C12H12N2O/c1-2-1
    2(15)14-10-7-9-5-3-4-6-11
    (9)13-8-10/h3-8H,2H2,1H3,
    (H,14,15);
    MISHSHICMVHYDE-UHFFFAOYSA-N    		 n1c2ccccc2cc(c1)NC(CC)=O; CCC(=O)Nc1cnc2
    ccccc2c1; CCC(=O)Nc1cc2ccccc2nc1    		 N-(quinolin-3-yl)propanamide;
    N-(quinolin-3-yl)prop-2-enamide, bound form
    5548
    4JT
    CHEMBL3779908
    ZINC000000336180    		 2 C8 H8 N2 S InChI=1S/C8H8N2S/c9-8-5-1
    1-7-4-2-1-3-6(7)10-8/h1-4
    H,5H2,(H2,9,10);
    SBZQHWWTOVFQFD-UHFFFAOYSA-N    		 NC1=Nc2ccccc2SC1; c1ccc2c(c1)N=C(CS2)N 2H-1,4-benzothiazin-3-amine
    5549
    4JU
    CHEMBL3780789
    ZINC000100008245    		 2 C7 H15 N InChI=1S/C7H15N/c1-6-2-4-
    7(8)5-3-6/h6-7H,2-5,8H2,1
    H3/t6-,7-;
    KSMVBYPXNKCPAJ-LJGSYFOKSA-N    		 C[CH]1CC[CH](N)CC1; CC1CCC(CC1)N; C[C@@H
    ]1CC[C@@H](N)CC1; NC1CCC(CC1)C    		 trans-4-methylcyclohexanamine
    5550
    4JV
    CHEMBL251257    		 4 C16 H16 N4 O InChI=1S/C16H16N4O/c1-10-
    5-7-11(8-6-10)9-21-13-4-2
    -3-12-14(13)15(17)20-16(1
    8)19-12/h2-8H,9H2,1H3,(H4
    ,17,18,19,20);
    XITJNLVILSJJHU-UHFFFAOYSA-N    		 Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N; c1cc(
    c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C; Cc1ccc(C
    Oc2cccc3nc(N)nc(N)c23)cc1    		 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
    5551
    4JW
    ZINC000011612156    		 4 C16 H15 N O3 InChI=1S/C16H15NO3/c1-17(
    12-7-3-2-4-8-12)16(18)15-
    11-19-13-9-5-6-10-14(13)2
    0-15/h2-10,15H,11H2,1H3/t
    15-/m0/s1;
    NKHFUWXPKFRIAY-HNNXBMFYSA-N    		 CN(c1ccccc1)C(=O)[C@@H]2COc3ccccc3O2; CN
    (c1ccccc1)C(=O)C2COc3ccccc3O2; CN(C(=O)[
    C@@H]1COc2ccccc2O1)c3ccccc3; c1ccc(cc1)N
    (C(=O)C3COc2ccccc2O3)C; CN(C(=O)[CH]1COc
    2ccccc2O1)c3ccccc3    		 (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
    5552
    4JX    		 2 C19 H24 N4 O2 InChI=1S/C19H24N4O2/c1-10
    -3-11(2)23-17(21-10)15(9-
    20-23)18(24)22-16-13-4-12
    -5-14(16)8-19(25,6-12)7-1
    3/h3,9,12-14,16,25H,4-8H2
    ,1-2H3,(H,22,24)/t12-,13-
    ,14+,16-,19-;
    XAKHQMQFIBQWBI-VTPCDMJMSA-N    		 Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4
    )O)=O)n5; Cc1cc(C)n2ncc(C(=O)NC3[CH]4CC5
    C[CH]3CC(O)(C5)C4)c2n1; Cc1cc(C)n2ncc(C(
    =O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1;
    Cc1cc(n2c(n1)c(cn2)C(=O)NC3C4CC5CC3CC(C
    5)(C4)O)C; Cc1cc(n2c(n1)c(cn2)C(=O)NC3[C
    @@H]4CC5C[C@H]3CC(C4)(C5)O)C    		 N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    5553
    4JY
    ZINC000142787131    		 1 C28 H30 F N5 O2 InChI=1S/C28H30FN5O2/c1-4
    -35-21-14-22(25(29)24(15-
    21)36-17(2)3)26(33-20-12-
    10-19(11-13-20)27(30)31)2
    8-32-16-23(34-28)18-8-6-5
    -7-9-18/h5-17,26,33H,4H2,
    1-3H3,(H3,30,31)(H,32,34)
    /t26-/m1/s1;
    FEJKACPKVXNBAK-AREMUKBSSA-N    		 CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3
    ccccc3)Nc4ccc(cc4)C(=N)N; CCOc1cc(OC(C)C
    )c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]c
    c(n3)c4ccccc4; CCOc1cc(OC(C)C)c(F)c(c1)[
    C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4cc
    ccc4; [H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(
    c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N    		 4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
    5554
    4JZ
    ZINC000103527145    		 1 C24 H27 N7 O2 InChI=1S/C24H27N7O2/c1-16
    -7-9-18(10-8-16)31-22(13-
    20(30-31)24(2,3)4)27-23(3
    2)26-21-12-17(28-29-21)15
    -33-19-6-5-11-25-14-19/h5
    -14,30H,15H2,1-4H3,(H2,26
    ,28,29,32)/b27-22+;
    OGYYVRWSDKOCHJ-HPNDGRJYSA-N    		 Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4c
    ccnc4)C=C(N2)C(C)(C)C; O=C(\N=C2/C=C(NN2
    c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc
    4; Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(
    COc4cccnc4)c3)C(C)(C)C    		 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
    5555
    4K0
    CHEMBL2170968
    ZINC000095554920    		 1 C19 H12 N8 InChI=1S/C19H12N8/c20-9-1
    2-3-5-13(6-4-12)16-11-23-
    19-25-24-17(27(19)26-16)8
    -14-10-22-18-15(14)2-1-7-
    21-18/h1-7,10-11H,8H2,(H,
    21,22);
    JJWKCZCBEYPJAJ-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45
    )n3n2; c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4
    )c5ccc(cc5)C#N; N#Cc5ccc(c1nn2c(nnc2nc1)
    Cc4c3cccnc3nc4)cc5    		 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
    5556
    4K1
    ZINC000200943509    		 1 C29 H31 F N6 O3 InChI=1S/C29H31FN6O3/c1-4
    -38-19-13-22(25(30)24(14-
    19)39-16(2)3)26(35-18-11-
    9-17(10-12-18)27(31)32)29
    -34-15-23(36-29)20-7-5-6-
    8-21(20)28(33)37/h5-16,26
    ,35H,4H2,1-3H3,(H3,31,32)
    (H2,33,37)(H,34,36)/t26-/
    m1/s1;
    KAQSSNYVMPKBOO-AREMUKBSSA-N    		 [H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC
    (C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N;
    CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)
    C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O; CCOc1
    cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N
    )=N)c3[nH]cc(n3)c4ccccc4C(N)=O; CCOc1cc(
    c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C(
    =O)N)Nc4ccc(cc4)C(=N)N    		 2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
    5557
    4K2
    CHEMBL4912170
    ZINC000000107100    		 4 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c18-1
    5(17-10-2-1-3-11-17)19-13
    -8-4-6-12-7-5-9-16-14(12)
    13/h4-9H,1-3,10-11H2;
    NMAHWWYZVAQAMR-UHFFFAOYSA-N    		 O=C(Oc1cccc2cccnc12)N3CCCCC3; c2cc1cccnc
    1c(c2)OC(=O)N3CCCCC3; c1cc2cccnc2c(c1)OC
    (=O)N3CCCCC3    		 quinolin-8-yl piperidine-1-carboxylate
    5558
    4K3
    ZINC000005299170    		 2 C9 H11 N O S InChI=1S/C9H11NOS/c11-9(6
    -7-12)10-8-4-2-1-3-5-8/h1
    -5,12H,6-7H2,(H,10,11);
    YSPHRFZMBKXSAX-UHFFFAOYSA-N    		 SCCC(=O)Nc1ccccc1; c1ccc(cc1)NC(=O)CCS;
    c1ccc(cc1)NC(CCS)=O    		 N-phenyl-3-sulfanylpropanamide
    5559
    4K4
    CHEMBL2012582
    ZINC000084605049    		 13 C31 H38 N8 O3 InChI=1S/C31H38N8O3/c1-35
    -15-17-38(18-16-35)22-11-
    13-39(14-12-22)29(40)21-9
    -10-24(27(19-21)42-4)33-3
    1-32-20-26-28(34-31)36(2)
    25-8-6-5-7-23(25)30(41)37
    (26)3/h5-10,19-20,22H,11-
    18H2,1-4H3,(H,32,33,34);
    IWMCPJZTADUIFX-UHFFFAOYSA-N    		 CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)
    Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C; COc1cc
    (ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(
    =O)N5CCC(CC5)N6CCN(C)CC6; c23N(c1c(cccc1
    )C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C
    )CC4)CC5)=O)cc6)OC)C)C    		 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    5560
    4K5
    CHEMBL2178135
    ZINC000095579696    		 1 C20 H21 F4 N5 O3 InChI=1S/C20H21F4N5O3/c1-
    31-16-8-12(18(30)29-4-6-3
    2-7-5-29)14(21)9-15(16)27
    -19-25-10-13(20(22,23)24)
    17(28-19)26-11-2-3-11/h8-
    11H,2-7H2,1H3,(H2,25,26,2
    7,28);
    FKNAWDCGDQUZRV-UHFFFAOYSA-N    		 COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)
    F)C(=O)N4CCOCC4; c1(nc(ncc1C(F)(F)F)Nc2c
    (cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4; COc1
    cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(
    =O)N4CCOCC4    		 (4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
    5561
    4K6
    CHEMBL3423033    		 1 C20 H20 N6 O InChI=1S/C20H20N6O/c1-13-
    9-17-18(10-14(13)2)25-19(
    24-17)7-8-21-20(27)15-3-5
    -16(6-4-15)26-11-22-23-12
    -26/h3-6,9-12H,7-8H2,1-2H
    3,(H,21,27)(H,24,25);
    QNOXZLGNUKPKFJ-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(
    c4)C)C; Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3
    ccc(cc3)n4cnnc4; Cc1cc2[nH]c(CCNC(=O)c3c
    cc(cc3)n4cnnc4)nc2cc1C    		 N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
    5562
    4K7
    ZINC000210920309    		 3 C24 H29 Cl2 N3 O InChI=1S/C24H29Cl2N3O/c1-
    18-3-5-19(6-4-18)14-27-23
    (30)29-11-2-9-24(17-29)10
    -12-28(16-24)15-20-7-8-21
    (25)22(26)13-20/h3-8,13H,
    2,9-12,14-17H2,1H3,(H,27,
    30)/t24-/m1/s1;
    YFDASBFQKMHSSJ-XMMPIXPASA-N    		 Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(
    Cl)c4)C3)C2)cc1; Cc1ccc(cc1)CNC(=O)N2CCC
    C3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl; c1cc(ccc
    1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)
    Cl)C4; Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4c
    cc(Cl)c(Cl)c4)C3)C2)cc1; Cc1ccc(cc1)CNC(
    =O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)
    Cl    		 (5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
    5563
    4K8
    CHEMBL1728638
    ZINC000000158608    		 3 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-5-7-3-1-2-4-8(7)6-11
    -9/h1-6H,(H,12,13);
    KVMMIDQDXZOPAB-UHFFFAOYSA-N    		 c1ccc2cnc(cc2c1)C(=O)O; c2c1c(cc(C(O)=O)
    nc1)ccc2; OC(=O)c1cc2ccccc2cn1    		 isoquinoline-3-carboxylic acid
    5564
    4K9
    CHEMBL3613783    		 1 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c17-
    22(20,21)14-9-7-13(8-10-1
    4)16(19)18-11-3-5-12-4-1-
    2-6-15(12)18/h1-2,4,6-10H
    ,3,5,11H2,(H2,17,20,21);
    UVLCSZMJFKEEJN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc2
    3; c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O)
    CCC3; c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(=
    O)(=O)N    		 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide
    5565
    4KA
    CHEMBL1599242
    ZINC000013119669    		 2 C5 H6 N4 InChI=1S/C5H6N4/c1-3-5-4(
    8-7-3)2-6-9-5/h2H,1H3,(H,
    6,9)(H,7,8);
    KRAKREBEXWCQMF-UHFFFAOYSA-N    		 Cc1n[nH]c2c[nH]nc12; Cc1c2c(c[nH]n2)[nH]
    n1; n1ncc2c1c(nn2)C    		 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
    5566
    4KB
    CHEMBL3613777
    ZINC000263620563    		 1 C16 H16 N2 O5 S InChI=1S/C16H16N2O5S/c17-
    24(22,23)13-3-1-10(2-4-13
    )16(21)18-6-5-11-7-14(19)
    15(20)8-12(11)9-18/h1-4,7
    -8,19-20H,5-6,9H2,(H2,17,
    22,23);
    IPKFBGPSWRSLEJ-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)S(=O)
    (=O)N; c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N
    )=O)=O)CC3)O)O; N[S](=O)(=O)c1ccc(cc1)C(
    =O)N2CCc3cc(O)c(O)cc3C2    		 4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide
    5567
    4KC
    CHEMBL3613780    		 1 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c17-
    22(20,21)15-7-5-13(6-8-15
    )16(19)18-10-9-12-3-1-2-4
    -14(12)11-18/h1-8H,9-11H2
    ,(H2,17,20,21);
    FNPLXMFGUKXYIB-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN(C2)C(=O)c3ccc(cc3)S(=O)(=
    O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc
    ccc3C2; c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O
    )N)=O)CC3    		 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide
    5568
    4KD
    CHEMBL3613776    		 1 C18 H20 N2 O5 S InChI=1S/C18H20N2O5S/c1-2
    4-16-9-13-7-8-20(11-14(13
    )10-17(16)25-2)18(21)12-3
    -5-15(6-4-12)26(19,22)23/
    h3-6,9-10H,7-8,11H2,1-2H3
    ,(H2,19,22,23);
    BDKQEENATAIJAQ-UHFFFAOYSA-N    		 COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N
    )(=O)=O; COc1cc2c(cc1OC)CN(CC2)C(=O)c3cc
    c(cc3)S(=O)(=O)N    		 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide
    5569
    4KE
    ZINC000059775434    		 1 C16 H16 O7 InChI=1S/C16H16O7/c17-11-
    4-1-9(2-5-11)3-6-14(19)23
    -13-8-10(16(21)22)7-12(18
    )15(13)20/h1-7,12-13,15,1
    7-18,20H,8H2,(H,21,22)/b6
    -3+/t12-,13-,15+/m1/s1;
    GVECSFFLZYNEBO-ADMZAUMBSA-N    		 O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c
    c2)[C@H]1O)C(O)=O; c1cc(ccc1C=CC(=O)OC2C
    C(=CC(C2O)O)C(=O)O)O; c1cc(ccc1/C=C/C(=O
    )O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O;
    O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[C
    H]1O)C(O)=O; O=C(O)C2=CC(O)C(O)C(OC(=O)\
    C=C\c1ccc(O)cc1)C2    		 (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
    5570
    4KF
    ZINC000230507362    		 6 C17 H25 N O6 InChI=1S/C17H25NO6/c1-5-1
    0(2)14(17(21)22)15(19)16(
    20)18-9-11-6-12(23-3)8-13
    (7-11)24-4/h6-8,10,14-15,
    19H,5,9H2,1-4H3,(H,18,20)
    (H,21,22)/t10-,14-,15+/m0
    /s1;
    JPJPTFSEVLSNJM-NZVBXONLSA-N    		 c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)
    OC; CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(c
    c(c1)OC)OC)O)C(=O)O; CC[CH](C)[CH]([CH](
    O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O; CCC(C)
    C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O; CC
    [C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)c
    c(OC)c1)C(O)=O    		 (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
    5571
    4KG
    CHEMBL3763404
    ZINC000263621335    		 2 C25 H23 N3 O2 InChI=1S/C25H23N3O2/c26-2
    5-27-22-15-19(17-7-3-1-4-
    8-17)11-13-21(22)24(29)28
    (25)16-20-12-14-23(30-20)
    18-9-5-2-6-10-18/h1-11,13
    ,15,20,23H,12,14,16H2,(H2
    ,26,27)/t20-,23+/m1/s1;
    ZFQQCJCOZGMLDR-OFNKIYASSA-N    		 c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=
    O)c5ccccc5; NC1=Nc2cc(ccc2C(=O)N1C[CH]3C
    C[CH](O3)c4ccccc4)c5ccccc5; c1ccc(cc1)c2
    ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)N
    ; NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3
    )c4ccccc4)c5ccccc5; c1ccc(cc1)c2ccc3c(c2
    )N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N    		 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
    5572
    4KH
    CHEMBL3581115    		 2 C15 H10 F N3 O S InChI=1S/C15H10FN3OS/c16-
    12-4-2-1-3-11(12)14(20)19
    -15-18-13(9-21-15)10-5-7-
    17-8-6-10/h1-9H,(H,18,19,
    20);
    OVEKVWJGWABLNU-UHFFFAOYSA-N    		 c3c(c2nc(NC(c1c(cccc1)F)=O)sc2)ccnc3; c1
    ccc(c(c1)C(=O)Nc2nc(cs2)c3ccncc3)F; Fc1c
    cccc1C(=O)Nc2scc(n2)c3ccncc3    		 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
    5573
    4KJ    		 2 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c1-12(
    15-2)8(10)11-5-3-4-6(9)7(
    13)14/h5-6,10H,3-4,9H2,1-
    2H3,(H,13,14)/b10-8-,11-5
    +/t6-/m0/s1;
    QNJBMUDCQGTHKO-SOKYQSCGSA-N    		 [H]/N=C(/N=C/CC[C@@H](C(=O)O)N)\N(C)OC;
    CN(C(=N)N=CCCC(C(=O)O)N)OC; CON(C)C(=N)N
    =CCC[CH](N)C(O)=O; CON(C)C(=N)N=CCC[C@H]
    (N)C(O)=O; O=C(O)C(N)CC/C=N/C(=[N@H])N(O
    C)C    		 (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline
    5574
    4KK
    CHEMBL3581121
    ZINC000006830934    		 2 C17 H15 N3 O2 S InChI=1S/C17H15N3O2S/c1-2
    2-14-4-2-3-12(9-14)10-16(
    21)20-17-19-15(11-23-17)1
    3-5-7-18-8-6-13/h2-9,11H,
    10H2,1H3,(H,19,20,21);
    GOPDRFODUBCWMB-UHFFFAOYSA-N    		 COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1; CO
    c1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3    		 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
    5575
    4KL
    CHEMBL312535
    ZINC000008738372    		 4 C10 H7 N O4 InChI=1S/C10H7NO4/c12-7-3
    -1-2-5-8(13)4-6(10(14)15)
    11-9(5)7/h1-4,12H,(H,11,1
    3)(H,14,15);
    FBZONXHGGPHHIY-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)O)C(=O)O)O; OC(=O)c1cc
    (O)c2cccc(O)c2n1; Oc1cc(C(O)=O)nc2c1cccc
    2O    		 Xanthuric acid;
    Xanthurenate;
    8-Hydroxykynurenic acid;
    4,8-Dihydroxyquinaldic acid
    5576
    4KM
    CHEMBL3609362
    ZINC000263621321    		 2 C22 H24 F3 N O4 InChI=1S/C22H24F3NO4/c1-1
    4(27)26(5)17-8-10-18(11-9
    -17)29-13-15-6-7-16(22(23
    ,24)25)12-19(15)20(28)30-
    21(2,3)4/h6-12H,13H2,1-5H
    3;
    YZWZMPWHXSZLBQ-UHFFFAOYSA-N    		 CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)
    C)C(F)(F)F)cc1; CC(=O)N(C)c1ccc(cc1)OCc2
    ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F    		 tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
    5577
    4KN
    CHEMBL3600947
    ZINC000002390754    		 3 C14 H11 F O5 InChI=1S/C14H11FO5/c15-8-
    1-3-9(4-2-8)20-7-12(17)10
    -5-6-11(16)14(19)13(10)18
    /h1-6,16,18-19H,7H2;
    USPMIJCAMCULDC-UHFFFAOYSA-N    		 c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F; Oc1cc
    c(c(O)c1O)C(=O)COc2ccc(F)cc2; c1c(ccc(c1
    )F)OCC(c2ccc(O)c(O)c2O)=O    		 2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
    5578
    4KO
    CHEMBL1201195
    DB00274
    ZINC000003830417    		 1 C15 H17 N7 O5 S3 InChI=1S/C15H17N7O5S3/c1-
    21-14(18-19-20-21)30-6-8-
    5-29-13-15(27-2,17-9(23)7
    -28-4-3-16)12(26)22(13)10
    (8)11(24)25/h13H,4-7H2,1-
    2H3,(H,17,23)(H,24,25)/t1
    3-,15+/m1/s1;
    SNBUBQHDYVFSQF-HIFRSBDPSA-N    		 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O
    )C(O)=O)CSc3nnnn3C; N#CCSCC(=O)NC3(OC)C(
    =O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O; Cn1c(
    nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)
    SC2)C(=O)O; Cn1c(nnn1)SCC2=C(N3[C@@H]([C
    @@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O; CO
    [C]1(NC(=O)CSCC#N)[CH]2SCC(=C(N2C1=O)C(O
    )=O)CSc3nnnn3C    		 (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    Cefmetazole
    5579
    4KP
    ZINC000263621212    		 1 C36 H35 I N5 O2 P S InChI=1S/C36H35IN5O2PS/c3
    7-29-22-30-31(44-25-43-30
    )23-32(29)46-36-41-33-34(
    38)39-24-40-35(33)42(36)2
    0-12-1-2-13-21-45(26-14-6
    -3-7-15-26,27-16-8-4-9-17
    -27)28-18-10-5-11-19-28/h
    3-11,14-19,22-24,45H,1-2,
    12-13,20-21,25H2,(H2,38,3
    9,40);
    XFZHUJRJLSACIB-UHFFFAOYSA-N    		 c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4c
    c5c(cc4I)OCO5)(c6ccccc6)c7ccccc7; Nc1ncn
    c2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5cccc
    c5)c(Sc6cc7OCOc7cc6I)nc12; c1(ncnc2c1nc(
    n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc
    6c(cc7c(c6)OCO7)I)N    		 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
    5580
    4KQ
    CHEMBL3609573
    ZINC000035802841    		 1 C27 H25 F3 O6 InChI=1S/C27H25F3O6/c1-26
    (2,3)36-25(34)23-19(10-13
    -21(24(23)33)27(28,29)30)
    15-35-20-11-8-18(9-12-20)
    17-6-4-16(5-7-17)14-22(31
    )32/h4-13,33H,14-15H2,1-3
    H3,(H,31,32);
    XWHRMVBUKJEZFY-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2c
    cc(cc2)c3ccc(cc3)CC(=O)O; CC(C)(C)OC(=O)
    c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc
    3)C(F)(F)F    		 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
    5581
    4KR
    CHEMBL1615585
    ZINC000003861379    		 1 C10 H12 N2 O5 S InChI=1S/C10H12N2O5S/c1-4
    (13)17-2-5-3-18-9-6(11)8(
    14)12(9)7(5)10(15)16/h6,9
    H,2-3,11H2,1H3,(H,15,16)/
    t6-,9-/m1/s1;
    HSHGZXNAXBPPDL-HZGVNTEJSA-N    		 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(
    O)=O; CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=
    O)C(O)=O; O=C(O)C=1N2C(=O)C(N)C2SCC=1COC
    (=O)C; CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=
    O)O; CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N
    )SC1)C(=O)O    		 7-aminocephalosporanic acid;
    (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    5582
    4KS
    CHEMBL544
    DB09516
    ZINC000000001684    		 7 C7 H8 O2 InChI=1S/C7H8O2/c1-9-7-4-
    2-6(8)3-5-7/h2-5,8H,1H3;
    NWVVVBRKAWDGAB-UHFFFAOYSA-N    		 COc1ccc(O)cc1; c1(O)ccc(cc1)OC; COc1ccc(
    cc1)O    		 4-methoxyphenol
    5583
    4KT
    CHEMBL2312148
    ZINC000095594868    		 3 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-29
    -22-6-3-17(16-25)13-20(22
    )18-7-8-26-24(14-18)27-19
    -4-5-21(23(15-19)30-2)28-
    9-11-31-12-10-28/h3-8,13-
    15H,9-12H2,1-2H3,(H,26,27
    );
    JKDVQSBZXOTCNO-UHFFFAOYSA-N    		 COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c
    3)c2)C#N; COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(
    c3)OC)N4CCOCC4)C#N    		 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
    5584
    4KU
    ZINC000263620704    		 8 C16 H20 N2 O6 S4 InChI=1S/C16H20N2O6S4/c19
    -27(20,21)15-7-13(17-9-25
    )5-3-11(15)1-2-12-4-6-14(
    18-10-26)8-16(12)28(22,23
    )24/h3-8,17-18,25-26H,1-2
    ,9-10H2,(H,19,20,21)(H,22
    ,23,24);
    LJEHNCSYWIAXRX-UHFFFAOYSA-N    		 O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2
    [S](O)(=O)=O; OS(=O)(c1c(ccc(c1)NCS)CCc2
    ccc(NCS)cc2S(=O)(O)=O)=O; c1cc(c(cc1NCS)
    S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS    		 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
    5585
    4KV    		 2 C13 H18 Cl O3 Pt S3 InChI=1S/C11H12O2S2.C2H7O
    S.ClH.Pt/c1-2-15-11(14)7-
    10(13)8-4-3-5-9(12)6-8;1-
    4(2)3;;/h3-7,12-13H,2H2,1
    H3;3H,1-2H3;1H;/q;+1;;+1/
    p-2/b10-7-;;;;
    WTWNXRGJOPEVSJ-SULXSYCDSA-L    		 CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C
    )O)Cl; CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c
    1cccc(O)c1    		 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol
    5586
    4KW
    ZINC000008552091    		 4 C28 H44 N7 O17 P3 S InChI=1S/C28H44N7O17P3S/c
    1-28(2,22(38)25(39)31-9-8
    -18(36)30-10-11-56-27(40)
    16-6-4-3-5-7-16)13-49-55(
    46,47)52-54(44,45)48-12-1
    7-21(51-53(41,42)43)20(37
    )26(50-17)35-15-34-19-23(
    29)32-14-33-24(19)35/h6,1
    4-15,17,20-22,26,37-38H,3
    -5,7-13H2,1-2H3,(H,30,36)
    (H,31,39)(H,44,45)(H,46,4
    7)(H2,29,32,33)(H2,41,42,
    43)/t17-,20-,21-,22+,26-/
    m1/s1;
    YTTZSBMCHSFQSJ-TYHXJLICSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC
    C4; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC
    (=O)C4=CCCCC4; CC(C)(COP(=O)(O)OP(=O)(O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O; CC
    (C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)
    O; OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(
    C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(
    N)ncn3)C(C4OP(=O)(O)O)O)=O    		 1-monoenoyl-CoA;
    Cyclohex-1-ene-1-carbonyl-CoA
    5587
    4KX
    ZINC000008551971    		 10 C28 H42 N7 O17 P3 S InChI=1S/C28H42N7O17P3S/c
    1-28(2,22(38)25(39)31-9-8
    -18(36)30-10-11-56-27(40)
    16-6-4-3-5-7-16)13-49-55(
    46,47)52-54(44,45)48-12-1
    7-21(51-53(41,42)43)20(37
    )26(50-17)35-15-34-19-23(
    29)32-14-33-24(19)35/h4,6
    -7,14-15,17,20-22,26,37-3
    8H,3,5,8-13H2,1-2H3,(H,30
    ,36)(H,31,39)(H,44,45)(H,
    46,47)(H2,29,32,33)(H2,41
    ,42,43)/t17-,20-,21-,22+,
    26-/m1/s1;
    IHXBZDHPKCDGKN-TYHXJLICSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=
    C4)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C
    4=CCCC=C4; n1c(c4c(nc1)n(C2OC(C(C2O)OP(=
    O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C
    3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N; C
    C(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C
    4=CCCC=C4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1
    C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C
    (=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O    		 1,5 Dienoyl-CoA;
    Cyclohex-1,5-diene-1-carbonyl-CoA
    5588
    4KY
    ZINC000263620233    		 0 C15 H25 N O4 InChI=1S/C15H25NO4/c1-3-4
    -5-6-7-8-9-20-13-10-14(15
    (18)19)16(11-13)12(2)17/h
    3,13-14H,1,4-11H2,2H3,(H,
    18,19)/t13-,14+/m1/s1;
    AGAQQODVIZZKQQ-KGLIPLIRSA-N    		 CC(=O)N1CC(CC1C(=O)O)OCCCCCCC=C; CC(=O)N
    1C[C@@H](C[C@H]1C(O)=O)OCCCCCCC=C; C(=C)
    \CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O; CC(=O)N
    1C[C@@H](C[C@H]1C(=O)O)OCCCCCCC=C; CC(=O
    )N1C[CH](C[CH]1C(O)=O)OCCCCCCC=C    		 (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
    5589
    4KZ
    ZINC000584904899    		 24 C22 H23 B N4 O4 InChI=1S/C22H23BN4O4/c28-
    21(27-20(23(30)31)14-17-9
    -5-2-6-10-17)18(13-16-7-3
    -1-4-8-16)26-22(29)19-15-
    24-11-12-25-19/h1-12,15,1
    8,20,30-31H,13-14H2,(H,26
    ,29)(H,27,28)/t18-,20-/m0
    /s1;
    ILENEQWIGPQYCQ-ICSRJNTNSA-N    		 B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3
    cnccn3)(O)O; B([C@H](Cc1ccccc1)NC(=O)[C@
    H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O; OB(O)[
    C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(
    =O)c3cnccn3; OB(O)[CH](Cc1ccccc1)NC(=O)[
    CH](Cc2ccccc2)NC(=O)c3cnccn3; c3(C(=O)NC
    (C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn
    3    		 N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
    5590
    4L0
    ZINC000263620291    		 0 C13 H23 N O4 InChI=1S/C13H23NO4/c1-3-4
    -5-6-7-18-11-8-12(13(16)1
    7)14(9-11)10(2)15/h11-12H
    ,3-9H2,1-2H3,(H,16,17)/t1
    1-,12+/m1/s1;
    BVWGMAOUTMUKFR-NEPJUHHUSA-N    		 CCCCCCO[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O;
    CCCCCCO[CH]1C[CH](N(C1)C(C)=O)C(O)=O; C
    CCCCCOC1CC(N(C1)C(=O)C)C(=O)O; CCCCCCO[C
    @@H]1C[C@H](N(C1)C(C)=O)C(O)=O; N1(CC(CC
    1C(=O)O)OCCCCCC)C(C)=O    		 (4R)-1-acetyl-4-(hexyloxy)-L-proline;
    (4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)
    5591
    4L1
    ZINC000072317517    		 0 C24 H23 N7 InChI=1S/C24H23N7/c1-30-1
    0-12-31(13-11-30)17-6-8-1
    9-22(15-17)28-23(26-19)16
    -5-7-18-21(14-16)29-24(27
    -18)20-4-2-3-9-25-20/h2-9
    ,14-15H,10-13H2,1H3,(H,26
    ,28)(H,27,29);
    QLJMJDOZNAQXQQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c
    4)nc([nH]5)c6ccccn6; CN1CCN(CC1)c2ccc3[n
    H]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6; C1
    N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(
    n5)c6ncccc6    		 5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
    5592
    4L2
    CHEMBL5267719
    ZINC000230499229    		 2 C16 H18 N2 O2 InChI=1S/C16H18N2O2/c1-11
    -9-16(20)17(2)14-10-12(6-
    7-13(11)14)18-8-4-3-5-15(
    18)19/h6-7,9-10H,3-5,8H2,
    1-2H3;
    TVJZEYRKRPKMHK-UHFFFAOYSA-N    		 O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3; CN1
    C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O; CC1=CC
    (=O)N(c2c1ccc(c2)N3CCCCC3=O)C    		 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
    5593
    4L3
    CHEMBL3785162
    ZINC000230499285    		 2 C27 H31 N3 O4 InChI=1S/C27H31N3O4/c1-17
    -15-24(32)29(5)22-16-19(1
    1-12-20(17)22)30-23(31)14
    -13-21(28-26(33)34-27(2,3
    )4)25(30)18-9-7-6-8-10-18
    /h6-12,15-16,21,25H,13-14
    H2,1-5H3,(H,28,33)/t21-,2
    5+/m0/s1;
    SMDVXOGKDHVOGV-SQJMNOBHSA-N    		 CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC
    3=O)NC(=O)OC(C)(C)C)c4ccccc4; CC1=CC(=O)
    N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C)
    C)c4ccccc4)C; CC1=CC(=O)N(c2c1ccc(c2)N3[
    C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccc
    cc4)C; CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)C
    CC(C3c4ccccc4)NC(=O)OC(C)(C)C; CN1C(=O)C
    =C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC
    (=O)OC(C)(C)C)c4ccccc4    		 tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
    5594
    4L4
    ZINC000263621297    		 0 C23 H29 N O12 InChI=1S/C23H29NO12/c1-8(
    22(32)24-13-14(27)16(29)2
    1-20(15(13)28)33-7-34-21)
    5-10-3-4-12(11(26)6-10)35
    -23-18(31)17(30)19(36-23)
    9(2)25/h3-6,13-21,23,26-3
    1H,7H2,1-2H3,(H,24,32)/b8
    -5+/t13-,14-,15+,16+,17+,
    18+,19-,20-,21+,23-/m1/s1;
    YQYJSBFKSSDGFO-YYVVTDTASA-N    		 C/C(=C\c1ccc(c(c1)O)O[C@H]2[C@H]([C@@H](
    [C@H](O2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@H](
    [C@@H]([C@H]4[C@@H]([C@H]3O)OCO4)O)O; CC
    (=Cc1ccc(c(c1)O)OC2C(C(C(O2)C(=O)C)O)O)C
    (=O)NC3C(C(C4C(C3O)OCO4)O)O; CC(=O)[C@H]
    1O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@
    @H](O)[C@H](O)[C@@H]4OCO[C@@H]4[C@H]3O)c
    c2O)[C@@H](O)[C@@H]1O; CC(=O)C1OC(C(C1O)
    O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O)
    C4O)O)=O)C)O; CC(=O)[CH]1O[CH](Oc2ccc(C=
    C(C)C(=O)N[CH]3[CH](O)[CH](O)[CH]4OCO[CH
    ]4[CH]3O)cc2O)[CH](O)[CH]1O    		 Hygromycin A
    5595
    4L5
    CHEMBL4554474
    ZINC000263620544    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-10
    (2)20-15-6-7-16-19-9-13(2
    2(16)21-15)11-4-5-12(17(1
    8)23)14(8-11)24-3/h4-10H,
    1-3H3,(H2,18,23)(H,20,21);
    IBZJJCFFBCEGPS-UHFFFAOYSA-N    		 c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)
    C)nc3; COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)
    C)nn23; CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)
    OC)C(=O)N    		 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
    5596
    4L6
    CHEMBL3586447
    ZINC000205294816    		 1 C17 H14 N6 O InChI=1S/C17H14N6O/c1-8-5
    -9-7-20-21-13(9)6-12(8)10
    -3-2-4-11-14(18)16(17(19)
    24)23-22-15(10)11/h2-7H,1
    H3,(H2,18,22)(H2,19,24)(H
    ,20,21);
    PTHVKCSYXICMAR-UHFFFAOYSA-N    		 Cc1cc2cn[nH]c2cc1c3cccc4c3nnc(c4N)C(=O)N
    ; Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C(
    N)=O; Cc2cc1cnnc1cc2c3cccc4c3nnc(c4N)C(N
    )=O    		 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide
    5597
    4L7
    ZINC000263621371    		 3 C17 H14 Br N3 O2 S InChI=1S/C17H14BrN3O2S/c1
    8-15-4-3-14(24-15)16(22)1
    2-7-19-6-11(12)9-1-2-10-1
    3(5-9)20-8-21-17(10)23/h1
    -5,8,11-12,19H,6-7H2,(H,2
    0,21,23)/t11-,12+/m1/s1;
    ZYTJGVHIDBAIRI-NEPJUHHUSA-N    		 Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(
    =O)NC=Nc4c3; c1cc2c(cc1C3CNCC3C(=O)c4ccc
    (s4)Br)N=CNC2=O; Brc1sc(cc1)C(=O)[CH]2CN
    C[CH]2c3ccc4C(=O)NC=Nc4c3; C(=O)(C1C(CNC
    1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4; c1cc2
    c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=
    CNC2=O    		 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
    5598
    4L8
    ZINC000040710637    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    3-6(4-8)7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t6-/m1
    /s1;
    IAXQYBCPMFDMOJ-ZCFIWIBFSA-N    		 CC(C)CC(CN)C(=O)O; CC(C)C[C@H](CN)C(O)=O
    ; CC(C)C[C@H](CN)C(=O)O; C(C(CN)C(O)=O)C
    (C)C; CC(C)C[CH](CN)C(O)=O    		 (2R)-2-(aminomethyl)-4-methylpentanoic acid
    5599
    4L9
    CHEMBL3601184
    ZINC000135862963    		 2 C24 H25 F2 N3 O3 InChI=1S/C24H25F2N3O3/c1-
    15(27-22(30)13-16-11-18(2
    5)14-19(26)12-16)23(31)28
    -20-9-6-10-21(29(2)24(20)
    32)17-7-4-3-5-8-17/h3-8,1
    0-12,14-15,20-21H,9,13H2,
    1-2H3,(H,27,30)(H,28,31)/
    t15-,20-,21+/m0/s1;
    XGCLGFYBNGRVHO-ONGXBYRLSA-N    		 C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2C
    C=C[CH](N(C)C2=O)c3ccccc3; CC(C(=O)NC1CC
    =CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)
    F)F; C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1
    =O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F; C[C
    @H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC
    =C[C@@H](N(C)C2=O)c3ccccc3; CC(C(=O)NC1C
    C=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)
    F)=O    		 N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
    5600
    4LA    		 4 C16 H14 B9 N O4 InChI=1S/C16H14B9NO4/c1-8
    -10(7-13(27)30-3)11-6-9(2
    9-2)4-5-12(11)26(8)14(28)
    16-15-17-19-18(16)22(16)2
    0(15,16)21(15,17)23(17,19
    )24(18,19,22)25(20,21,22)
    23/h4-6H,7H2,1-3H3;
    FOWIJUKMQDHTEE-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45C32
    1C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C; B1
    23B45B167B289B31B823B966B744B622[C@@]45C
    321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C;
    COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B-]78
    [B+]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58
    %15[B]36%16[B]%12%14%15[B]4%11%13%16)c%1
    7ccc(OC)cc1%17; COC(=O)Cc1c(C)n(C(=O)[C+
    ]234[B-]56[B-]78[B+]9%10[C@]2%11[B]9%12%
    13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15
    [B]4%11%13%16)c%17ccc(OC)cc1%17    		 (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
    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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