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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
    25001
    IWP
    CHEMBL3809730
    ZINC000113393563    		 1 C17 H11 F2 N5 O2 InChI=1S/C17H11F2N5O2/c18
    -11-4-2-1-3-10(11)9-24-15
    (13-5-6-26-23-13)7-14(22-
    24)16-20-8-12(19)17(25)21
    -16/h1-8H,9H2,(H,20,21,25
    );
    LIVYVCAUBHXIMI-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4c
    con4)F; Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2
    )c4ccon4    		 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol
    25002
    IWQ    		 1 C32 H35 N9 O8 InChI=1S/C32H35N9O8/c33-3
    1-40-26-25(29(45)41-31)35
    -16-23(38-26)27(43)36-17-
    24(42)37-22(15-19-9-3-1-4
    -10-19)28(44)39-21(30(46)
    47)13-7-8-14-34-32(48)49-
    18-20-11-5-2-6-12-20/h1-6
    ,9-12,16,21-22H,7-8,13-15
    ,17-18H2,(H,34,48)(H,36,4
    3)(H,37,42)(H,39,44)(H,46
    ,47)(H3,33,38,40,41,45)/t
    21-,22-/m0/s1;
    FVYSJCKPWXGJBU-VXKWHMMOSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](
    Cc3ccccc3)C(=O)N[CH](CCCCNC(=O)OCc4ccccc
    4)C(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H]
    (CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=
    O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(cnc2
    C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(
    =O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O;
    c1ccc(cc1)CC(C(=O)NC(CCCCNC(=O)OCc2ccccc
    2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4
    =O)N    		 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
    25003
    IWR
    CHEMBL562310
    ZINC000002483738    		 2 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c29-2
    3(27-19-5-1-3-14-4-2-12-2
    6-22(14)19)15-8-10-18(11-
    9-15)28-24(30)20-16-6-7-1
    7(13-16)21(20)25(28)31/h1
    -12,16-17,20-21H,13H2,(H,
    27,29)/t16-,17+,20-,21+;
    ZGSXEXBYLJIOGF-ALFLXDJESA-N    		 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH
    ]5[CH]6C[CH](C=C6)[CH]5C4=O; O=C(Nc1cccc
    2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C
    [C@H](C=C6)[C@@H]5C4=O; c1cc2cccnc2c(c1)
    NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C
    6; O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)
    C6C4C=CC(C4)C6C5=O; c1cc2cccnc2c(c1)NC(=
    O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([
    C@H]5C4=O)C=C6    		 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide;
    4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
    25004
    IWS    		 4 C10 H7 N3 O InChI=1S/C10H7N3O/c14-10-
    12-8-4-2-1-3-7(8)9-11-5-6
    -13(9)10/h1-6H,(H,12,14);
    LINBAKANHINCIC-UHFFFAOYSA-N    		 O=C1Nc2ccccc2c2nccn21; c1ccc2c(c1)-c3ncc
    n3C(=O)N2; O=C1Nc2ccccc2c3nccn13    		 (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one
    25005
    IWT
    CHEMBL1164316
    ZINC000000395525    		 2 C8 H6 N2 O S InChI=1S/C8H6N2OS/c12-8-1
    0-9-7(11-8)6-4-2-1-3-5-6/
    h1-5H,(H,10,12);
    FOHWXVBZGSVUGO-UHFFFAOYSA-N    		 Sc1oc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(o2)S 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL
    25006
    IWU
    CHEMBL5206363
    ZINC000019857217    		 8 C5 H3 Br N4 InChI=1S/C5H3BrN4/c6-3-1-
    4-5(7-2-3)9-10-8-4/h1-2H,
    (H,7,8,9,10);
    YKWWQNVTTSHHGH-UHFFFAOYSA-N    		 Brc1cnc2[nH]nnc2c1; c1c(cnc2c1nn[nH]2)Br 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine
    25007
    IWV    		 2 C15 H12 Cl F3 N6 O InChI=1S/C15H12ClF3N6O/c1
    -20-11-10-12(24-14(16)23-
    11)25(7-21-10)6-8-4-2-3-5
    -9(8)22-13(26)15(17,18)19
    /h2-5,7H,6H2,1H3,(H,22,26
    )(H,20,23,24);
    WVCGKMDKUPIXDQ-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C(
    F)(F)F; CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(
    F)(F)F)cnc12    		 ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
    25008
    IWW
    CHEMBL4078202    		 2 C14 H12 B2 Cl2 O4 InChI=1S/C14H12B2Cl2O4/c1
    7-13-7-11(15(19)20)5-3-9(
    13)1-2-10-4-6-12(16(21)22
    )8-14(10)18/h1-8,19-22H/b
    2-1+;
    HTUPKLSVPPCVMY-OWOJBTEDSA-N    		 B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(
    O)O; OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c
    (Cl)c1; B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B
    (O)O)(O)O; OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O
    )O)c(Cl)c1; c1(cc(c(cc1)\C=C\c2ccc(cc2Cl
    )B(O)O)Cl)B(O)O    		 [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
    25009
    IWX
    CHEMBL3828396
    ZINC000145105788    		 3 C18 H19 F N2 O2 InChI=1S/C18H19FN2O2/c19-
    15-4-1-12(2-5-15)14-3-6-1
    6(20)17(11-14)21-18(22)13
    -7-9-23-10-8-13/h1-6,11,1
    3H,7-10,20H2,(H,21,22);
    ZFCDNONWGMYBHA-UHFFFAOYSA-N    		 O=C(Nc2cc(c1ccc(F)cc1)ccc2N)C3CCOCC3; c1
    cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F; Nc
    1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3    		 N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide
    25010
    IWY    		 4 C11 H17 N3 O3 InChI=1S/C11H17N3O3/c1-4-
    6-12-10(15)9-8(7-13-14(9)
    3)11(16)17-5-2/h7H,4-6H2,
    1-3H3,(H,12,15);
    NSQGAEZJPCGGAC-UHFFFAOYSA-N    		 CCCNC(=O)c1n(C)ncc1C(=O)OCC; Cn1ncc(C(=O
    )OCC)c1C(=O)NCCC; CCCNC(=O)c1c(cnn1C)C(=
    O)OCC    		 ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate
    25011
    IWZ    		 6 O37 W10 InChI=1S/18H2O.19O.10W/h1
    8*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;3*
    +1;6*+2;+3/p-18;
    XZFCWADLFDSAET-UHFFFAOYSA-A    		 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W
    ]O[W]23O[W]4O[W]15O[W]6O[W]78O[W]9(O6)O[
    W]%10(O4)(O5)O[W](O2)(O9)(O[W](O3)(O7)O8
    )O%10; [O][W]12(O3[W]45(O[W]36(O[W]78(O1
    [W]9(O7)(O[W]13(O2[W](O1)(O4)(O[W]12(O5)
    (O[W]4(O6)(O8)(O1[W](O3)(O9)(O2)(O4)[O])
    [O])[O])([O])[O])([O])[O])([O])[O])([O])
    [O])([O])[O])([O])[O])([O])[O]    		 W10-O37 cluster
    25012
    IX0    		 1 C31 H29 F3 N2 O6 S InChI=1S/C31H29F3N2O6S/c1
    -18(2)15-27(39)35-21-7-3-
    20(4-8-21)29-28(19-5-11-2
    3(37)12-6-19)25-16-26(30(
    29)42-25)43(40,41)36(17-3
    1(32,33)34)22-9-13-24(38)
    14-10-22/h3-15,25-26,30,3
    7-38H,16-17H2,1-2H3,(H,35
    ,39)/t25-,26+,30+/m0/s1;
    XKGLKTUFCHWUAF-LUXHBGHRSA-N    		 CC(=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H](
    [C@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)
    O)c5ccc(cc5)O)C; CC(=CC(=O)Nc1ccc(cc1)C2
    =C(C3CC(C2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(
    cc4)O)c5ccc(cc5)O)C; CC(C)=CC(=O)Nc1ccc(
    cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(
    =O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5;
    CC(C)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([
    CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc
    4)c5ccc(O)cc5    		 N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide
    25013
    IX1
    CHEMBL184444
    DB08001
    ZINC000014954269    		 1 C22 H19 N O8 InChI=1S/C22H19NO8/c1-29-
    22(28)18-16(25)8-3-9-17(1
    8)30-10-4-6-13-5-2-7-14(1
    1-13)20-15(12-24)19(21(26
    )27)23-31-20/h2-9,11,24-2
    5H,10,12H2,1H3,(H,26,27)/
    b6-4+;
    DQSRCEFDWMQCCV-GQCTYLIASA-N    		 COC(=O)c1c(cccc1OCC=Cc2cccc(c2)c3c(c(no3
    )C(=O)O)CO)O; COC(=O)c1c(O)cccc1OC/C=C/c
    2cccc(c2)c3onc(C(O)=O)c3CO; COC(=O)c1c(c
    ccc1OC\C=C\c2cccc(c2)c3c(c(no3)C(=O)O)CO
    )O; COC(=O)c1c(O)cccc1OCC=Cc2cccc(c2)c3o
    nc(C(O)=O)c3CO; O=C(O)c1noc(c1CO)c3cccc(
    /C=C/COc2cccc(O)c2C(=O)OC)c3    		 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
    25014
    IX2    		 4 C17 H16 Cl N3 O S InChI=1S/C17H16ClN3OS/c1-
    9-7-19-14(10(2)16(9)18)8-
    23-17-20-12-5-11-3-4-22-1
    5(11)6-13(12)21-17/h5-7H,
    3-4,8H2,1-2H3,(H,20,21);
    ODAHTCFMDSLFIH-UHFFFAOYSA-N    		 Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1;
    Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
    ; Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)O
    CC4    		 2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole
    25015
    IX3    		 6 O10 W3 InChI=1S/6H2O.4O.3W/h6*1H
    2;;;;;;;/q;;;;;;;;;;3*+2/
    p-6;
    UXRFICXRUMJBHQ-UHFFFAOYSA-H    		 [O][W]12(O[W]3(O1[W](O2)(O3)([O])[O])([O
    ])[O])[O]; O.O.O.O.O.O.O1[W]O[W]2O[W]1O2    		 W3-O10 cluster
    25016
    IX4    		 4 C12 H14 N6 O InChI=1S/C12H14N6O/c1-12(
    17-18-12)5-4-10(19)14-7-9
    -15-8-3-2-6-13-11(8)16-9/
    h2-3,6H,4-5,7H2,1H3,(H,14
    ,19)(H,13,15,16);
    NHWWLVCZMAELEF-UHFFFAOYSA-N    		 CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1; CC1(
    N=N1)CCC(=O)NCc2[nH]c3cccnc3n2    		 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide
    25017
    IX5    		 4 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c1-26
    -13-17(15-6-4-3-5-7-15)23
    -18(26)14-30-21-24-19-16(
    12-22-27(19)2)20(25-21)28
    -8-10-29-11-9-28/h3-7,12-
    13H,8-11,14H2,1-2H3;
    YAVBWJKGJBVIKP-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5
    ccccc5; Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4C
    COCC4)c5ccccc5; Cn1cc(nc1COc1nc(N2CCOCC2
    )c2cnn(C)c2n1)c1ccccc1    		 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
    25018
    IX6
    ZINC000103546563    		 5 C30 H32 F N3 O6 S InChI=1S/C30H32FN3O6S/c1-
    16(2)14-39-19-10-11-20(21
    (31)12-19)27-28-22(13-30(
    5,6)15-41(28,37)38)33-26-
    23(8-7-9-24(26)35)34(27)2
    9(36)25-17(3)40-18(4)32-2
    5/h7-12,27,33,35H,1,13-15
    H2,2-6H3/t27-/m0/s1;
    NNKOFEVRZHVHLU-MHZLTWQESA-N    		 Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H
    ]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)
    C)O; Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(
    C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)
    C)O; CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)
    oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C
    )C5)c(F)c1; Fc1cc(OCC(=C)/C)ccc1C4C5=C(N
    c2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)
    =O)(C)C; CC(=C)COc1ccc([CH]2N(C(=O)c3nc(
    C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)
    (C)C5)c(F)c1    		 (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
    25019
    IX7    		 9 C70 H131 O24 P InChI=1S/C70H131O24P/c1-5
    -8-11-14-17-20-21-22-23-2
    5-28-33-39-44-55(73)87-49
    -53-58(76)60(78)65(83)70(
    91-53)93-67-63(81)61(79)6
    2(80)66(92-69-64(82)59(77
    )57(75)52(46-71)90-69)68(
    67)94-95(84,85)88-48-51(8
    9-56(74)45-40-35-27-19-16
    -13-10-7-3)47-86-54(72)43
    -38-34-30-29-32-37-42-50(
    4)41-36-31-26-24-18-15-12
    -9-6-2/h50-53,57-71,75-83
    H,5-49H2,1-4H3,(H,84,85)/
    t50?,51-,52-,53-,57-,58-,
    59+,60+,61+,62+,63-,64+,6
    5+,66-,67-,68+,69-,70-/m1
    /s1;
    JKZXDYNAHQQSJQ-SDJDXWPFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCC
    CCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3
    )CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(
    =O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH]
    (O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCC
    CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[CH](
    O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OCC
    1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(CO
    C(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCC
    CCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
    ; CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C
    @@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C
    @H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)
    [C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCC
    CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H
    ](O)[C@@H](O)[C@@H]1O    		 [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{S})-10-methylhenicosanoate
    25020
    IX8
    CHEMBL490599
    ZINC000040421666    		 4 C26 H28 N4 O2 InChI=1S/C26H28N4O2/c1-17
    (2)20-10-12-21(13-11-20)2
    4-15-28-30-19(4)23(14-27-
    25(24)30)26(31)29-18(3)16
    -32-22-8-6-5-7-9-22/h5-15
    ,17-18H,16H2,1-4H3,(H,29,
    31)/t18-/m1/s1;
    DJSWNINDPRRCLC-GOSISDBHSA-N    		 Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)NC(C
    )COc4ccccc4; C[C@H](COc1ccccc1)NC(=O)c2c
    nc3n(ncc3c4ccc(cc4)C(C)C)c2C; Cc1c(cnc2n
    1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4c
    cccc4; C[CH](COc1ccccc1)NC(=O)c2cnc3n(nc
    c3c4ccc(cc4)C(C)C)c2C    		 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
    25021
    IX9    		 4 C21 H21 N7 O InChI=1S/C21H21N7O/c1-15-
    5-4-6-16(13-15)29-20-18-1
    9(24-14-23-18)25-21(26-20
    )28-11-9-27(10-12-28)17-7
    -2-3-8-22-17/h2-8,13-14H,
    9-12H2,1H3,(H,23,24,25,26
    );
    SEEWMOFUXTUUQX-UHFFFAOYSA-N    		 Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC
    4)c5ccccn5; Cc1cc(ccc1)Oc1nc(nc2[NH]cnc1
    2)N1CCN(CC1)c1ccccn1; Cc1cccc(Oc2nc(nc3[
    nH]cnc23)N4CCN(CC4)c5ccccn5)c1    		 6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
    25022
    IXA
    ZINC000263620396    		 1 C24 H28 N6 O4 InChI=1S/C24H28N6O4/c25-2
    4(26)28-11-5-4-10-27-23(3
    4)19(12-15-6-2-1-3-7-15)3
    0-22(33)16-8-9-18-17(13-1
    6)20(31)14-21(32)29-18/h1
    -3,6-9,13-14,19H,4-5,10-1
    2H2,(H,27,34)(H,30,33)(H4
    ,25,26,28)(H2,29,31,32)/t
    19-/m0/s1;
    DZWHLWITPPCGRM-IBGZPJMESA-N    		 c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2c
    cc3c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O)
    [CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c
    3c2; O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(
    C(O)=CC(=O)N1)c2)Cc3ccccc3; c1ccc(cc1)C[
    C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2
    )C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O)[C@H](C
    c1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2    		 N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
    25023
    IXB    		 0 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c18-1
    5(20)10-4-3-5-11(8-10)16(
    21)19-9-13(17(22)23)12-6-
    1-2-7-14(12)19/h1-8,13H,9
    H2,(H2,18,20)(H,22,23)/t1
    3-/m1/s1;
    OYXRIJPFODLVER-CYBMUJFWSA-N    		 c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(=O
    )N)C(=O)O; NC(=O)c1cccc(c1)C(=O)N2C[CH](
    C(O)=O)c3ccccc23; NC(=O)c1cccc(c1)C(=O)N
    2C[C@@H](C(O)=O)c3ccccc23; c1ccc2c(c1)C(
    CN2C(=O)c3cccc(c3)C(=O)N)C(=O)O    		 (3S)-1-(3-aminocarbonylphenyl)carbonyl-2,3-dihydroindole-3-carboxylic acid;
    1-(3-carbamoylbenzoyl)-2,3-dihydro-1H-indole-3-carboxylic acid
    25024
    IXC    		 1 C41 H38 N8 O3 S InChI=1S/C41H38N8O3S/c1-5
    3-41-46-37(38(47-41)27-16
    -17-43-36(23-27)44-29-12-
    14-31(15-13-29)48-20-18-4
    2-19-21-48)26-7-4-8-30(22
    -26)45-39(51)33-10-5-11-3
    5(50)34(33)25-49-24-28-6-
    2-3-9-32(28)40(49)52/h2-1
    7,22-23,42,50H,18-21,24-2
    5H2,1H3,(H,43,44)(H,45,51
    )(H,46,47);
    DBLFPZMZQSDENE-UHFFFAOYSA-N    		 CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3
    CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)
    N8CCNCC8; CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4
    CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6C
    N7Cc8ccccc8C7=O)c5; CSc1[NH]c(c2ccnc(Nc3
    ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O
    )c1cccc(O)c1CN1Cc2ccccc2C1=O    		 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
    25025
    IXD
    ZINC000058639140    		 2 C6 H8 O9 S InChI=1S/C6H8O9S/c7-2-1-3
    (5(8)9)14-6(10)4(2)15-16(
    11,12)13/h1-2,4,6-7,10H,(
    H,8,9)(H,11,12,13)/t2-,4-
    ,6-/m1/s1;
    VJIMUKBSNUBECH-TVAIXVSVSA-N    		 C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O; C1=C
    (O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)C(
    =O)O; O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)
    =O)C(O)=O; O[C@@H]1OC(=C[C@@H](O)[C@H]1O
    [S](O)(=O)=O)C(O)=O    		 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic acid;
    4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid
    25026
    IXE
    CHEMBL2382336
    ZINC000095921390    		 2 C14 H11 F3 N6 InChI=1S/C14H11F3N6/c1-23
    (6-3-9(15)11(17)10(16)4-6
    )7-2-8-12(18)21-14(19)22-
    13(8)20-5-7/h2-5H,1H3,(H4
    ,18,19,20,21,22);
    RYXUPKGYPPPMSC-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C;
    CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N
    )N; CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c
    (F)c3    		 N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
    25027
    IXF
    CHEMBL2382332
    ZINC000095921004    		 2 C17 H20 N6 InChI=1S/C17H20N6/c1-10(2
    )11-4-6-12(7-5-11)23(3)13
    -8-14-15(18)21-17(19)22-1
    6(14)20-9-13/h4-10H,1-3H3
    ,(H4,18,19,20,21,22);
    CRSDIJKYSOUKQH-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)N(C)c2cc3c(nc(nc3nc2)N)N;
    n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C
    ; CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c
    2    		 N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
    25028
    IXG
    CHEMBL2382326
    ZINC000095921391    		 1 C14 H14 N6 InChI=1S/C14H14N6/c1-20(9
    -5-3-2-4-6-9)10-7-11-12(1
    5)18-14(16)19-13(11)17-8-
    10/h2-8H,1H3,(H4,15,16,17
    ,18,19);
    GPOMGDQKAATFBU-UHFFFAOYSA-N    		 CN(c1ccccc1)c2cnc3nc(N)nc(N)c3c2; n1cc(c
    c2c1nc(nc2N)N)N(c3ccccc3)C; CN(c1ccccc1)
    c2cc3c(nc(nc3nc2)N)N    		 N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
    25029
    IXH
    ZINC000016052775    		 1 C29 H31 N7 O2 InChI=1S/C29H31N7O2/c1-17
    -14-35(15-18(2)32-17)22-1
    0-7-21(8-11-22)33-29-31-1
    3-24-26(37)25(27(30)38)16
    -36(28(24)34-29)23-9-6-19
    -4-3-5-20(19)12-23/h6-13,
    16-18,32H,3-5,14-15H2,1-2
    H3,(H2,30,38)(H,31,33,34)
    /t17-,18+;
    AHBSXTVFKVCNCE-HDICACEKSA-N    		 CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=
    C(C4=O)C(=O)N)c5ccc6c(c5)CCC6; C[C@H]1CN
    (C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5
    ccc6CCCc6c5)c4n3)C(N)=O)cc2; O=C(N)C4=CN
    (c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc
    5)N6CC(NC(C6)C)C; C[CH]1CN(C[CH](C)N1)c2
    ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3
    )C(N)=O)cc2; C[C@H]1CN(C[C@H](N1)C)c2ccc
    (cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc
    6c(c5)CCC6    		 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
    25030
    IXI    		 4 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-13
    -9-10-14(2)25-20(13)23(30
    )28-17-12-19-18(11-16(17)
    22(29)24-3)26-21(27-19)15
    -7-5-4-6-8-15/h4-12H,1-3H
    3,(H,24,29)(H,26,27)(H,28
    ,30);
    XIXHZOISHHEUGW-UHFFFAOYSA-N    		 CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc
    3C)c4ccccc4; Cc1ccc(nc1C(=O)Nc2cc3c(cc2C
    (=O)NC)[nH]c(n3)c4ccccc4)C; Cc1ccc(C)nc1
    C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1    		 5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide
    25031
    IXJ    		 2 C27 H46 N8 O5 InChI=1S/C27H46N8O5/c28-1
    5-7-4-12-20(24(37)32-17-9
    -6-14-22(26(39)40)35-27(3
    0)31)34-25(38)21(13-5-8-1
    6-29)33-23(36)18-19-10-2-
    1-3-11-19/h1-3,10-11,20-2
    2H,4-9,12-18,28-29H2,(H,3
    2,37)(H,33,36)(H,34,38)(H
    ,39,40)(H4,30,31,35)/t20-
    ,21-,22+/m0/s1;
    XTCNOWZXILHRRG-FDFHNCONSA-N    		 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc
    ccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O; NC
    CCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1
    )C(=O)NCCCC[CH](NC(N)=N)C(O)=O; [H]/N=C(
    \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[
    C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O; c1ccc
    (cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N
    CCCCC(C(=O)O)NC(=N)N    		 (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid
    25032
    IXK    		 1 C20 H17 N10 O8 P InChI=1S/C20H17N10O8P/c21
    -17-15-19(25-5-23-17)29(7
    -27-15)13-1-9(32)12(37-13
    )4-35-39(33,34)38-10-2-14
    (36-11(10)3-31)30-8-28-16
    -18(22)24-6-26-20(16)30/h
    1-2,5-8,31-32H,3-4H2,(H,3
    3,34)(H2,21,23,25)(H2,22,
    24,26);
    XKEWDTWLEZMIAN-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)c3oc(CO[P](O)(=O)Oc4cc(o
    c4CO)n5cnc6c(N)ncnc56)c(O)c3; c1c(c(oc1n
    2cnc3c2ncnc3N)COP(=O)(O)Oc4cc(oc4CO)n5cn
    c6c5ncnc6N)O    		 [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate
    25033
    IXL    		 4 C23 H26 N6 O2 InChI=1S/C23H26N6O2/c1-15
    -6-3-4-7-17(15)19-14-29-1
    1-8-16(12-20(29)26-19)25-
    22(30)21-18(13-24-27(21)2
    )23(31)28-9-5-10-28/h3-4,
    6-7,13-14,16H,5,8-12H2,1-
    2H3,(H,25,30)/t16-/m1/s1;
    UGNUIDFPGQXYSB-MRXNPFEDSA-N    		 Cc1ccccc1c2cn3c(n2)CC(CC3)NC(=O)c4c(cnn4
    C)C(=O)N5CCC5; Cc1ccccc1c2cn3c(n2)C[C@@H
    ](CC3)NC(=O)c4c(cnn4C)C(=O)N5CCC5; O=C(c
    1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccccc1C)
    N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H
    ]3CCn4cc(nc4C3)c5ccccc5C; Cn1ncc(C(=O)N2
    CCC2)c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5C    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    25034
    IXM
    CHEMBL216543
    DB02052
    ZINC000100001998    		 5 C16 H11 N3 O2 InChI=1S/C16H11N3O2/c20-1
    6-13(9-5-1-3-7-11(9)18-16
    )15-14(19-21)10-6-2-4-8-1
    2(10)17-15/h1-8,17,21H,(H
    ,18,20)/b15-13-,19-14+;
    HBDSHCUSXQATPO-BGBJRWHRSA-N    		 O=C2C(\c1ccccc1N2)=C4\C(=N\O)\c3ccccc3N4
    ; c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)
    /C(=O)N2; ON=C1C(Nc2ccccc12)=C3C(=O)Nc4c
    cccc34; O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4
    ccccc34; c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N
    3)C(=O)N2    		 (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME;
    INDIRUBIN-3'-MONOXIME
    25035
    IXN
    CHEMBL1198807
    ZINC000058519942    		 2 C31 H43 N9 O8 S InChI=1S/C31H43N9O8S/c1-2
    -3-4-5-6-7-8-9-10-11-14-2
    0-17-40(38-36-20)31-34-27
    (32)24-28(35-31)39(19-33-
    24)30-26(43)25(42)23(48-3
    0)18-47-49(45,46)37-29(44
    )21-15-12-13-16-22(21)41/
    h12-13,15-17,19,23,25-26,
    30,41-43H,2-11,14,18H2,1H
    3,(H,37,44)(H2,32,34,35)/
    t23-,25-,26-,30-/m1/s1;
    IZIYHQKZTVZLLO-NYBSAPDNSA-N    		 CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O
    [CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O
    )[CH]4O)c3n2; CCCCCCCCCCCCc1cn(nn1)c2nc(
    N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O
    )c5ccccc5O)[C@@H](O)[C@H]4O)c3n2; CCCCCC
    CCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C
    (O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N; O=
    C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(
    nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O; CC
    CCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@
    H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(
    =O)c5ccccc5O)O)O)N    		 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine;
    2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine
    25036
    IXO
    CHEMBL3121473    		 10 C10 H17 N2 O2 InChI=1S/C10H17N2O2/c1-12
    (2,3)7-4-5-8-13-10-6-9-14
    -11-10/h6-9H2,1-3H3/q+1;
    WXXOCGISBCTWPW-UHFFFAOYSA-N    		 C(#CCOC1=NOCC1)C[N+](C)(C)C; C[N+](C)(C)
    CC#CCOC1=NOCC1    		 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium;
    Iperoxo
    25037
    IXP
    CHEMBL1076638
    ZINC000150552059    		 4 C49 H50 Cl N3 O13 InChI=1S/C49H50ClN3O13/c1
    -26-31(32-20-30(59-2)12-1
    3-36(32)53(26)48(57)27-8-
    10-29(50)11-9-27)23-42(55
    )52-17-7-6-16-51-41(54)14
    -15-43(56)66-46-34-22-38-
    37(64-25-65-38)21-33(34)4
    4(45-35(46)24-63-49(45)58
    )28-18-39(60-3)47(62-5)40
    (19-28)61-4/h8-13,18-22,3
    5,44-46H,6-7,14-17,23-25H
    2,1-5H3,(H,51,54)(H,52,55
    )/t35-,44+,45-,46-/m1/s1;
    VWODTBOQFNUCFF-XNSMRCHSSA-N    		 COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)
    O[CH]3[CH]4COC(=O)[CH]4[CH](c5cc(OC)c(OC
    )c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(
    Cl)cc8; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)C
    l)OC)CC(=O)NCCCCNC(=O)CCC(=O)OC4c5cc6c(c
    c5C(C7C4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6
    ; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)C
    C(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5
    )C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78; Cc
    1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O
    )NCCCCNC(=O)CCC(=O)O[C@@H]4c5cc6c(cc5[C@
    @H]([C@H]7[C@H]4COC7=O)c8cc(c(c(c8)OC)OC
    )OC)OCO6; COc1ccc2n(c(C)c(CC(=O)NCCCCNC(
    =O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@
    @H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)
    c2c1)C(=O)c8ccc(Cl)cc8    		 (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
    25038
    IXQ    		 2 C19 H17 Cl F N7 O2 S InChI=1S/C19H17ClFN7O2S/c
    1-28(31(2,29)30)19-11(4-3
    -6-23-19)10-24-16-5-7-22-
    17(27-16)18-25-14-8-12(20
    )13(21)9-15(14)26-18/h3-9
    H,10H2,1-2H3,(H,25,26)(H,
    22,24,27);
    SSZBLNIVOGDOJH-UHFFFAOYSA-N    		 CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc
    4n3)F)Cl)S(=O)(=O)C; CN(c1ncccc1CNc2ccnc
    (n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O    		 N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide;
    N-(3-{[2-(5-Chloro-6-fluoro-1H-benzoimidazol-2-yl)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-N-methyl-methanesulfonamide
    25039
    IXR    		 2 C19 H13 N3 O3 S InChI=1S/C19H13N3O3S/c23-
    16(21-19-20-10-11-26-19)1
    5(12-6-2-1-3-7-12)22-17(2
    4)13-8-4-5-9-14(13)18(22)
    25/h1-11,15H,(H,20,21,23)
    /t15-/m1/s1;
    KTWHIWPHOSEMPP-OAHLLOKOSA-N    		 c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc
    4C3=O; c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C
    (=O)c4ccccc4C3=O; O=C(Nc1sccn1)[C@H](N2C
    (=O)c3ccccc3C2=O)c4ccccc4; O=C(Nc1sccn1)
    [CH](N2C(=O)c3ccccc3C2=O)c4ccccc4; O=C(N
    c1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O    		 (2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
    25040
    IXS
    CHEMBL379513
    ZINC000024926684    		 1 C34 H44 F N5 O5 S InChI=1S/C34H44FN5O5S/c1-
    22(2)20-37-32(41)24(4)36-
    21-30(16-25-10-8-7-9-11-2
    5)39-34(43)28-17-27(18-31
    (19-28)40(5)46(6,44)45)33
    (42)38-23(3)26-12-14-29(3
    5)15-13-26/h7-15,17-19,22
    -24,30,36H,16,20-21H2,1-6
    H3,(H,37,41)(H,38,42)(H,3
    9,43)/t23-,24+,30+/m1/s1;
    FZTXBRKPIRTQCY-QEGDFHJFSA-N    		 CC(C)CNC(=O)C(C)NCC(Cc1ccccc1)NC(=O)c2cc
    (cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccc(cc
    3)F; CC(C)CNC(=O)[CH](C)NC[CH](Cc1ccccc1
    )NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc(F)c
    c3)N(C)[S](C)(=O)=O; CC(C)CNC(=O)[C@H](C
    )NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)
    S(=O)(=O)C)C(=O)N[C@H](C)c3ccc(cc3)F; O=
    S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C
    )C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C)
    C; CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1
    )NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F)
    cc3)N(C)[S](C)(=O)=O    		 N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
    25041
    IXT
    ZINC000068198217    		 4 C22 H23 Br N4 O4 InChI=1S/C22H23BrN4O4/c1-
    4-31-21(16-6-8-17(9-7-16)
    27-11-5-10-25-27)22(28)26
    -24-14-15-12-18(29-2)20(2
    3)19(13-15)30-3/h5-14,21H
    ,4H2,1-3H3,(H,26,28)/b24-
    14+/t21-/m0/s1;
    BZLLDUWCQPWMTL-GQBLCDNYSA-N    		 CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2
    ccc(cc2)n3cccn3; CCO[C@H](C(=O)N\N=C\c1c
    c(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3; CCO
    C(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3
    )OC)Br)OC; CCO[C@@H](c1ccc(cc1)n2cccn2)C
    (=O)N/N=C/c3cc(c(c(c3)OC)Br)OC; COc1cc(c
    c(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1c
    ccn1    		 (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
    25042
    IXU    		 2 C21 H44 N8 O3 InChI=1S/C21H44N8O3/c1-2-
    18(30)28-17(11-5-7-13-23)
    20(32)29-16(10-4-6-12-22)
    19(31)26-14-8-3-9-15-27-2
    1(24)25/h16-17H,2-15,22-2
    3H2,1H3,(H,26,31)(H,28,30
    )(H,29,32)(H4,24,25,27)/t
    16-,17-/m0/s1;
    SINLQTCMIZAAEG-IRXDYDNUSA-N    		 CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCC
    CNC(=N)N; [H]/N=C(\N)/NCCCCCNC(=O)[C@H](
    CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC; CCC(=O
    )N[CH](CCCCN)C(=O)N[CH](CCCCN)C(=O)NCCCC
    CNC(N)=N; CCC(=O)N[C@@H](CCCCN)C(=O)N[C@
    @H](CCCCN)C(=O)NCCCCCNC(N)=N    		 (2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide
    25043
    IXV
    ZINC000263620305    		 1 C27 H25 N3 O2 S InChI=1S/C27H25N3O2S/c31-
    24(16-17-28-22-14-8-3-9-1
    5-22)30-27-25(23(19-33-27
    )21-12-6-2-7-13-21)26(32)
    29-18-20-10-4-1-5-11-20/h
    1-15,19,28H,16-18H2,(H,29
    ,32)(H,30,31);
    CDYLPAHZUJIEAN-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3cccc
    c3)c4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O)
    NCc3ccccc3)CCNc4ccccc4; O=C(CCNc1ccccc1)
    Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4    		 N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
    25044
    IXW
    ZINC000002581374    		 2 C6 H10 O3 InChI=1S/C6H10O3/c1-2-8-6
    (7)3-5-4-9-5/h5H,2-4H2,1H
    3/t5-/m0/s1;
    WHUSTVAXKRFVPD-YFKPBYRVSA-N    		 CCOC(=O)C[C@H]1CO1; CCOC(=O)C[CH]1CO1; C
    COC(=O)CC1CO1; O=C(OCC)CC1OC1    		 ethyl (2S)-oxiran-2-ylacetate
    25045
    IXX
    CHEMBL11
    DB00458
    ZINC000000020245    		 5 C19 H24 N2 InChI=1S/C19H24N2/c1-20(2
    )14-7-15-21-18-10-5-3-8-1
    6(18)12-13-17-9-4-6-11-19
    (17)21/h3-6,8-11H,7,12-15
    H2,1-2H3;
    BCGWQEUPMDMJNV-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2CCc3c1cccc3; c1cc3c(cc
    1)CCc2c(cccc2)N3CCCN(C)C; CN(C)CCCN1c2cc
    ccc2CCc3ccccc13    		 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
    5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;
    10,11-Dehydroimipramine;
    Depramine
    25046
    IXY
    ZINC000263621213    		 1 C28 H30 N4 O2 S InChI=1S/C28H30N4O2S/c33-
    25(18-29-15-14-20-17-30-2
    3-12-6-4-10-21(20)23)32-2
    8-26(22-11-5-7-13-24(22)3
    5-28)27(34)31-16-19-8-2-1
    -3-9-19/h1-4,6,8-10,12,17
    ,29-30H,5,7,11,13-16,18H2
    ,(H,31,34)(H,32,33);
    XGJXJNNCXIECFE-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[
    nH]c5c4cccc5)CCCC3; O=C(c1c4c(sc1NC(=O)C
    NCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5; O=C(C
    NCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)N
    Cc5ccccc5    		 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    25047
    IXZ
    ZINC000263620402    		 1 C27 H25 N3 O2 S InChI=1S/C27H25N3O2S/c31-
    24(18-28-16-20-10-4-1-5-1
    1-20)30-27-25(23(19-33-27
    )22-14-8-3-9-15-22)26(32)
    29-17-21-12-6-2-7-13-21/h
    1-15,19,28H,16-18H2,(H,29
    ,32)(H,30,31);
    FATCVHYQVCDDIO-UHFFFAOYSA-N    		 O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)N
    Cc4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O)NC
    c3ccccc3)CNCc4ccccc4; c1ccc(cc1)CNCC(=O)
    Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4    		 N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
    25048
    IY0    		 2 C9 H10 N3 O8 P InChI=1S/C9H10N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,13-14H,3H2,(H2,1
    0,11,15)(H2,16,17,18);
    KCVPKYRTVHKUFJ-UHFFFAOYSA-N    		 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)
    c2O; C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)
    (O)O)O)O    		 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate
    25049
    IY1
    CHEMBL4225010
    ZINC000000210161    		 2 C19 H12 N4 O3 InChI=1S/C19H12N4O3/c1-21
    -16-5-3-2-4-15(16)18-17(2
    1)10-12(11-20)19(24)22(18
    )13-6-8-14(9-7-13)23(25)2
    6/h2-10H,1H3;
    TZEXGCXFOXXFKH-UHFFFAOYSA-N    		 Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+]
    (=O)[O-])C#N; Cn1c2ccccc2c3N(C(=O)C(=Cc1
    3)C#N)c4ccc(cc4)[N+]([O-])=O; N#CC=2C(=O
    )N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4
    c3cccc4    		 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile;
    Indopy-1
    25050
    IY2    		 1 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-2
    6(2)21(30)16-11-23-27(3)1
    9(16)20(29)24-15-8-9-28-1
    2-17(25-18(28)10-15)13-4-
    6-14(22)7-5-13/h4-12H,1-3
    H3,(H,24,29);
    LHXOSEAEZIFPPS-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3
    c2)c4ccc(cc4)F; CN(C)C(=O)c1cnn(C)c1C(=O
    )Nc2ccn3cc(nc3c2)c4ccc(F)cc4; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc(F)cc1)N(C
    )C    		 N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
    25051
    IY3    		 2 C28 H50 N10 O4 InChI=1S/C28H50N10O4/c29-
    13-4-1-11-22(26(41)35-15-
    6-3-10-21(25(32)40)38-28(
    33)34)37-27(42)23(12-2-5-
    14-30)36-24(39)17-19-8-7-
    9-20(16-19)18-31/h7-9,16,
    21-23H,1-6,10-15,17-18,29
    -31H2,(H2,32,40)(H,35,41)
    (H,36,39)(H,37,42)(H4,33,
    34,38)/t21-,22+,23+/m1/s1;
    ZUXRIDXDRJUBMD-VJBWXMMDSA-N    		 NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH]
    (CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O; c1
    cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN
    )C(=O)NCCCCC(C(=O)N)NC(=N)N; NCCCC[C@H](
    NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C
    (=O)NCCCC[C@@H](NC(N)=N)C(N)=O; [H]/N=C(
    \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[
    C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N    		 (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide
    25052
    IY5
    CHEMBL151382
    ZINC000027563769    		 2 C15 H9 F3 N2 O2 InChI=1S/C15H9F3N2O2/c16-
    15(17,18)9-6-4-8(5-7-9)13
    -19-12-10(14(22)20-13)2-1
    -3-11(12)21/h1-7,21H,(H,1
    9,20,22);
    ZZCRCAHSCCNAPB-UHFFFAOYSA-N    		 c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F
    )F; Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)
    (F)F    		 8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
    25053
    IY6    		 4 C18 H22 F3 N7 InChI=1S/C18H22F3N7/c1-11
    -12(2)28-16(22-11)10-13(1
    8(19,20)21)14(24-28)6-7-1
    5-23-17(25-26(15)3)27-8-4
    -5-9-27/h10H,4-9H2,1-3H3;
    IFBCUVHYMWKUTJ-UHFFFAOYSA-N    		 Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)
    C(F)(F)F)C; Cn1nc(nc1CCc2nn3c(C)c(C)nc3c
    c2C(F)(F)F)N4CCCC4; Cn1nc(nc1CCc1nn2c(C)
    c(C)nc2cc1C(F)(F)F)N1CCCC1    		 (4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine
    25054
    IY7
    ZINC000095920902    		 3 C27 H32 N2 O7 InChI=1S/C27H32N2O7/c28-1
    2-4-3-7-23(30)29-21-14-16
    -5-1-2-6-19(16)20(21)13-1
    7-8-10-22-26(25(17)27(33)
    34)35-15-18(36-22)9-11-24
    (31)32/h1-2,5-6,8,10,18,2
    0-21H,3-4,7,9,11-15,28H2,
    (H,29,30)(H,31,32)(H,33,3
    4)/t18-,20+,21-/m0/s1;
    XXPDTTOFZJRAQQ-TYPHKJRUSA-N    		 c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=
    O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CCCCN; NC
    CCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH]
    (CCC(O)=O)COc4c3C(O)=O; NCCCCC(=O)N[C@H]
    1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)
    COc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc4c(c
    3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCN; O=C
    (O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3
    CC4NC(=O)CCCCN    		 (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    25055
    IY8    		 2 C19 H35 O6 P InChI=1S/C19H35O6P/c1-5-6
    -7-8-9-10-11-12-13-17(14-
    15-26(22,23)25-4)18(16(2)
    20)19(21)24-3/h5-6,17-18H
    ,7-15H2,1-4H3,(H,22,23)/b
    6-5+/t17-,18+/m1/s1;
    KFPPYXMTKZSOKI-VGRIIWOTSA-N    		 C/C=C/CCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(
    =O)C)C(=O)OC; COC(=O)[C@H]([C@H](CCCCCCC
    /C=C/C)CC[P](O)(=O)OC)C(C)=O; CC=CCCCCCC
    CC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC; COC(=O
    )[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(
    C)=O    		 methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
    25056
    IY9    		 2 C9 H10 N3 O7 P InChI=1S/C9H10N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-3,13H,4H2,(H2,10,11,1
    4)(H2,15,16,17);
    ZPERLPSVNPNRDZ-UHFFFAOYSA-N    		 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)
    c2; c1c(c(oc1N2C=CC(=NC2=O)N)COP(=O)(O)O
    )O    		 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate
    25057
    IYA    		 4 C23 H20 F N3 O3 S InChI=1S/C23H20FN3O3S/c1-
    15(28)27-18-4-2-5-19(12-1
    8)29-10-3-11-30-22-21-20(
    13-31-23(21)26-14-25-22)1
    6-6-8-17(24)9-7-16/h2,4-9
    ,12-14H,3,10-11H2,1H3,(H,
    27,28);
    XDPJVACQLSQIPI-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4c
    cc(cc4)F; CC(=O)Nc1cccc(OCCCOc2ncnc3scc(
    c4ccc(F)cc4)c23)c1; CC(=O)Nc1cccc(c1)OCC
    COc1ncnc2scc(c12)c1ccc(F)cc1    		 N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide
    25058
    IYB    		 2 C11 H25 O4 P InChI=1S/C11H25O4P/c1-2-3
    -4-5-6-7-8-9-10-11-15-16(
    12,13)14/h2-11H2,1H3,(H2,
    12,13,14);
    VAIOGRPEROWKJX-UHFFFAOYSA-N    		 CCCCCCCCCCCOP(=O)(O)O; CCCCCCCCCCCO[P](O
    )(O)=O    		 undecyl dihydrogen phosphate
    25059
    IYC    		 3 C20 H20 F N7 O2 InChI=1S/C20H20FN7O2/c1-3
    -27-10-13-12(8-22)14(21)4
    -5-15(13)30-11(2)9-24-20(
    29)17-18(23)26-28-7-6-16(
    27)25-19(17)28/h4-7,11H,3
    ,9-10H2,1-2H3,(H2,23,26)(
    H,24,29)/t11-/m0/s1;
    UUDPUQDMSHQSKH-NSHDSACASA-N    		 CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3
    nc1cc4)N)C; CCN1Cc2c(ccc(c2C#N)F)O[C@H](
    CNC(=O)c3c(nn4c3nc1cc4)N)C; CCN1Cc2c(O[C
    @@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2
    C#N; CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4cc
    c1nc34)ccc(F)c2C#N    		 Elzovantinib;
    (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile;
    TPX-0022
    25060
    IYD    		 4 C23 H24 N6 O3 InChI=1S/C23H24N6O3/c1-27
    (11-12-32-3)23(31)18-14-2
    4-28(2)21(18)22(30)25-17-
    9-10-29-15-19(26-20(29)13
    -17)16-7-5-4-6-8-16/h4-10
    ,13-15H,11-12H2,1-3H3,(H,
    25,30);
    OOXXGQHVVGMCGR-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc(
    nc3c2)c4ccccc4; COCCN(C)C(=O)c1cnn(C)c1C
    (=O)Nc2ccn3cc(nc3c2)c4ccccc4; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CC
    OC    		 N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    25061
    IYE    		 3 C34 H40 F3 N4 O8 S InChI=1S/C34H39F3N4O8S/c1
    -40(2)23-8-11-26-29(20-23
    )49-30-21-24(41(3)4)9-12-
    27(30)31(26)28-19-22(7-10
    -25(28)33(43)44)32(42)38-
    14-16-48-18-17-47-15-6-5-
    13-39-50(45,46)34(35,36)3
    7/h7-12,19-21,39H,5-6,13-
    18H2,1-4H3,(H-,38,42,43,4
    4)/p+1;
    CKSQAQHVRBNIHM-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F
    )=[N+](C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[
    N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCC
    OCCOCCCCNS(=O)(=O)C(F)(F)F    		 [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    25062
    IYF
    CHEMBL4522365    		 1 C20 H22 Cl N5 O InChI=1S/C20H22ClN5O/c1-2
    -14-9-17(27)10-18-15(11-2
    4-19(14)18)12-25-26-20(22
    )23-8-7-13-3-5-16(21)6-4-
    13/h3-6,9-12,24,27H,2,7-8
    H2,1H3,(H3,22,23,26)/b25-
    12+;
    NQWXHRRWWPCDAJ-BRJLIKDPSA-N    		 CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3c
    cc(Cl)cc3; CCc1cc(cc2c1[nH]cc2C=NNC(=N)N
    CCc3ccc(cc3)Cl)O; CCc1cc(O)cc2c(c[nH]c12
    )C=NNC(=N)NCCc3ccc(Cl)cc3; [H]/N=C(\NCCc
    1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O    		 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine
    25063
    IYG
    DB02598
    ZINC000014880426    		 2 C13 H14 I2 N2 O5 InChI=1S/C13H14I2N2O5/c1-
    6(18)17-10(13(22)16-5-11(
    19)20)4-7-2-8(14)12(21)9(
    15)3-7/h2-3,10,21H,4-5H2,
    1H3,(H,16,22)(H,17,18)(H,
    19,20)/t10-/m0/s1;
    SXRYVFRVDCDPKH-JTQLQIEISA-N    		 CC(=O)NC(Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)
    O; CC(=O)N[CH](Cc1cc(I)c(O)c(I)c1)C(=O)N
    CC(O)=O; CC(=O)N[C@@H](Cc1cc(c(c(c1)I)O)
    I)C(=O)NCC(=O)O; CC(=O)N[C@@H](Cc1cc(I)c
    (O)c(I)c1)C(=O)NCC(O)=O; Ic1cc(cc(I)c1O)
    CC(C(=O)NCC(=O)O)NC(=O)C    		 N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
    25064
    IYH    		 4 C12 H11 N5 O2 InChI=1S/C12H11N5O2/c18-1
    2(19)10-11(16-8-3-13-6-14
    -4-8)15-5-9(17-10)7-1-2-7
    /h3-7H,1-2H2,(H,15,16)(H,
    18,19);
    XPMIAHQITIWANE-UHFFFAOYSA-N    		 O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1; OC(=O)c1
    nc(cnc1Nc2cncnc2)C3CC3; c1c(cncn1)Nc2c(n
    c(cn2)C3CC3)C(=O)O    		 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
    25065
    IYI    		 3 C35 H42 F3 N4 O8 S InChI=1S/C35H41F3N4O8S/c1
    -41(2)24-9-12-27-30(21-24
    )50-31-22-25(42(3)4)10-13
    -28(31)32(27)29-20-23(8-1
    1-26(29)34(44)45)33(43)39
    -15-17-49-19-18-48-16-7-5
    -6-14-40-51(46,47)35(36,3
    7)38/h8-13,20-22,40H,5-7,
    14-19H2,1-4H3,(H-,39,43,4
    4,45)/p+1;
    QNUHBXCAJKIQSP-UHFFFAOYSA-O    		 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C
    2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)
    (=O)C(F)(F)F; CN(C)c1ccc2c(OC3=CC(C=CC3=
    C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](
    =O)(=O)C(F)(F)F)=[N+](C)C)c1    		 [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    25066
    IYJ
    CHEMBL741
    DB00555
    ZINC000000013156    		 3 C9 H7 Cl2 N5 InChI=1S/C9H7Cl2N5/c10-5-
    3-1-2-4(6(5)11)7-8(12)14-
    9(13)16-15-7/h1-3H,(H4,12
    ,13,14,16);
    PYZRQGJRPPTADH-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N; Clc1cc
    cc(c1Cl)c1nnc(N)nc1N; Nc1nnc(c(N)n1)c2cc
    cc(Cl)c2Cl    		 (6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
    25067
    IYK    		 4 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c1-2
    4-11-16(13-7-3-2-4-8-13)2
    1-17(24)12-25-19-18(20)22
    -14-9-5-6-10-15(14)23-19/
    h2-11H,12H2,1H3;
    HUEYKHXLAUPAGR-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc3ccccc3nc2Cl)c4ccccc4; Cn
    1cc(nc1COc1nc2ccccc2nc1Cl)c1ccccc1; Cn1c
    c(nc1COc2c(nc3ccccc3n2)Cl)c4ccccc4    		 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline
    25068
    IYL    		 1 C34 H42 N3 O7 InChI=1S/C34H41N3O7/c1-36
    (2)24-9-12-27-30(21-24)44
    -31-22-25(37(3)4)10-13-28
    (31)32(27)29-20-23(8-11-2
    6(29)34(40)41)33(39)35-14
    -17-43-19-18-42-16-7-5-6-
    15-38/h8-13,20-22,38H,5-7
    ,14-19H2,1-4H3,(H-,35,39,
    40,41)/p+1;
    JWWZUBNFGVWRTE-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1; CN(
    C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4
    cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCO    		 [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    25069
    IYM    		 1 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-4-
    36-27-17-23-19(15-26(27)3
    4-3)9-10-31(28(32)30-11-1
    3-35-14-12-30)25(23)8-5-2
    0-18-29-24-7-6-21(33-2)16
    -22(20)24/h6-7,15-18,25,2
    9H,4-5,8-14H2,1-3H3/t25-/
    m0/s1;
    LDKWYCXARVLWDX-VWLOTQADSA-N    		 CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3c
    c(cc4)OC)C(=O)N5CCOCC5; CCOc1cc2[CH](CCc
    3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5C
    COCC5; CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)c
    c34)N(CCc2cc1OC)C(=O)N5CCOCC5; CCOc1cc2c
    (cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O
    )N5CCOCC5    		 [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
    25070
    IYN    		 4 C20 H22 N4 InChI=1S/C20H22N4/c1-15-1
    7(23-19-7-3-2-6-18(19)22-
    15)10-9-16-11-13-24(14-16
    )20-8-4-5-12-21-20/h2-8,1
    2,16H,9-11,13-14H2,1H3;
    KEKGJMMCJBCGDQ-UHFFFAOYSA-N    		 Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4;
    Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1; Cc1c
    (nc2ccccc2n1)CCC3CCN(C3)c4ccccn4; Cc1c(n
    c2ccccc2n1)CC[C@H]3CCN(C3)c4ccccn4; Cc1n
    c2ccccc2nc1CC[CH]3CCN(C3)c4ccccn4    		 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline
    25071
    IYO    		 3 C35 H45 N4 O8 S InChI=1S/C35H44N4O8S/c1-3
    8(2)25-10-13-28-31(22-25)
    47-32-23-26(39(3)4)11-14-
    29(32)33(28)30-21-24(9-12
    -27(30)35(41)42)34(40)36-
    16-18-46-20-19-45-17-8-6-
    7-15-37-48(5,43)44/h9-14,
    21-23,37H,6-8,15-20H2,1-5
    H3,(H-,36,40,41,42)/p+1;
    AKUULRQTVFOLNZ-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+]
    (C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)
    C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCC
    CCCNS(=O)(=O)C    		 [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    25072
    IYP    		 4 C6 H11 N2 O6 P InChI=1S/C6H11N2O6P/c9-5(
    2-14-15(11,12)13)6(10)4-1
    -7-3-8-4/h1,3,5-6,9-10H,2
    H2,(H,7,8)(H2,11,12,13)/t
    5-,6+/m1/s1;
    HFYBTHCYPKEDQQ-RITPCOANSA-N    		 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; O[C@H](
    CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; c1c([
    nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O; O[
    CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O=P
    (O)(O)OCC(O)C(O)c1cncn1    		 (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
    25073
    IYQ    		 2 C14 H13 Cl N6 O InChI=1S/C14H13ClN6O/c1-1
    7-12-10-13(20-14(15)19-12
    )21(7-18-10)6-8-3-2-4-9(5
    -8)11(16)22/h2-5,7H,6H2,1
    H3,(H2,16,22)(H,17,19,20);
    DMZNZMOMVYHSJJ-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N
    ; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12    		 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
    25074
    IYR
    CHEMBL479789
    DB01758
    ZINC000000001575    		 34 C9 H10 I N O3 InChI=1S/C9H10INO3/c10-6-
    3-5(1-2-8(6)12)4-7(11)9(1
    3)14/h1-3,7,12H,4,11H2,(H
    ,13,14)/t7-/m0/s1;
    UQTZMGFTRHFAAM-ZETCQYMHSA-N    		 c1cc(c(cc1CC(C(=O)O)N)I)O; c1cc(c(cc1C[C
    @@H](C(=O)O)N)I)O; N[C@@H](Cc1ccc(O)c(I)
    c1)C(O)=O; N[CH](Cc1ccc(O)c(I)c1)C(O)=O;
    Ic1cc(ccc1O)CC(C(=O)O)N    		 3-IODO-TYROSINE
    25075
    IYS
    CHEMBL2180424
    ZINC000001212075    		 4 C25 H19 N3 O4 InChI=1S/C25H19N3O4/c1-32
    -17-12-10-16(11-13-17)28-
    22(26-21-9-5-4-8-20(21)25
    (28)31)14-15-27-23(29)18-
    6-2-3-7-19(18)24(27)30/h2
    -13H,14-15H2,1H3;
    ZIRMIZXHXVTMLL-UHFFFAOYSA-N    		 COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)
    c5ccccc5C4=O; COc1ccc(cc1)N2C(=O)c3ccccc
    3N=C2CCN4C(=O)c5ccccc5C4=O; COc1ccc(cc1)
    N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O    		 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
    25076
    IYT
    DB04150
    ZINC000038377676    		 3 C15 H18 I2 N2 O6 InChI=1S/C15H18I2N2O6/c1-
    6(20)12(15(24)25)19-14(23
    )11(18-7(2)21)5-8-3-9(16)
    13(22)10(17)4-8/h3-4,6,11
    -12,20,22H,5H2,1-2H3,(H,1
    8,21)(H,19,23)(H,24,25)/t
    6-,11+,12-/m1/s1;
    TWMKRGDZEJLDDH-LKXWSVAYSA-N    		 CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)N
    C(=O)C)O; C[CH](O)[CH](NC(=O)[CH](Cc1cc(
    I)c(O)c(I)c1)NC(C)=O)C(O)=O; C[C@H]([C@H
    ](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)
    NC(=O)C)O; C[C@@H](O)[C@@H](NC(=O)[C@H](
    Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O; Ic1cc
    (cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)
    C    		 N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE;
    THREONINE DERIVATIVE
    25077
    IYU    		 2 C34 H43 N4 O8 S InChI=1S/C34H42N4O8S/c1-3
    7(2)24-9-12-27-30(21-24)4
    6-31-22-25(38(3)4)10-13-2
    8(31)32(27)29-20-23(8-11-
    26(29)34(40)41)33(39)35-1
    5-17-45-19-18-44-16-7-6-1
    4-36-47(5,42)43/h8-13,20-
    22,36H,6-7,14-19H2,1-5H3,
    (H-,35,39,40,41)/p+1;
    DSUCSFUEKBFNJW-UHFFFAOYSA-O    		 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C
    2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(
    =O)C; CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(c
    cc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)
    =[N+](C)C)c1    		 [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    25078
    IYV
    ZINC000077303448    		 1 C9 H19 N O5 S InChI=1S/C9H19NO5S/c1-3(1
    1)4(10)8-6(13)5(12)7(14)9
    (15-8)16-2/h3-9,11-14H,10
    H2,1-2H3/t3-,4-,5+,6-,7-,
    8-,9-/m1/s1;
    AEEIMWYSDWZKAT-HJTGYUAHSA-N    		 CC(C(C1C(C(C(C(O1)SC)O)O)O)N)O; C[C@H]([
    C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1
    )SC)O)O)O)N)O; CS[CH]1O[CH]([CH](N)[CH](
    C)O)[CH](O)[CH](O)[CH]1O; CS[C@H]1O[C@H]
    ([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H
    ]1O    		 (2R,3R,4S,5R,6R)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol
    25079
    IYW    		 4 C20 H16 N4 O InChI=1S/C20H16N4O/c25-19
    -12-14-23(15-16-7-3-1-4-8
    -16)22-20(19)18-11-13-21-
    24(18)17-9-5-2-6-10-17/h1
    -14H,15H2;
    ZSHVSOBTUIHUTA-UHFFFAOYSA-N    		 O=C1C=CN(Cc2ccccc2)N=C1c1ccnn1c1ccccc1;
    c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4cccc
    c4; O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4cccc
    c4    		 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
    25080
    IYX
    ZINC000058639142    		 4 C17 H18 N2 O2 S InChI=1S/C17H18N2O2S/c1-2
    0-13-5-3-11(8-14(13)21-2)
    10-4-6-15-12(7-10)9-16(22
    -15)17(18)19/h3-9,17H,18-
    19H2,1-2H3;
    XZOIHOQTJVDJCE-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N; COc1
    ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N    		 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine
    25081
    IYY
    CHEMBL590540
    DB00138
    ZINC000001532673    		 3 C6 H12 N2 O4 S2 InChI=1S/C6H12N2O4S2/c7-3
    (5(9)10)1-13-14-2-4(8)6(1
    1)12/h3-4H,1-2,7-8H2,(H,9
    ,10)(H,11,12)/t3-,4-/m0/s
    1;
    LEVWYRKDKASIDU-IMJSIDKUSA-N    		 C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N; N[
    CH](CSSC[CH](N)C(O)=O)C(O)=O; C(C(C(=O)O
    )N)SSCC(C(=O)O)N; N[C@@H](CSSC[C@H](N)C(
    O)=O)C(O)=O    		 L-cystine;
    (2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid
    25082
    IYZ
    CHEMBL200528
    DB04715
    ZINC000012504477    		 3 C18 H18 N4 O InChI=1S/C18H18N4O/c1-12(
    23)14-3-2-4-15(9-14)16-11
    -20-18-8-7-17(21-22(16)18
    )19-10-13-5-6-13/h2-4,7-9
    ,11,13H,5-6,10H2,1H3,(H,1
    9,21);
    IVUBNTNWKIPCPS-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23;
    CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4;
    O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C    		 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE;
    IMIDAZOPYRIDAZIN 1
    25083
    IZ1
    ZINC000028977758    		 1 C27 H23 F3 N4 O5 S2 InChI=1S/C27H23F3N4O5S2/c
    28-27(29,30)20-7-4-8-21(1
    4-20)40(36,37)33-22(26-31
    -16-23(32-26)18-5-2-1-3-6
    -18)13-17-9-11-19(12-10-1
    7)24-15-25(35)34-41(24,38
    )39/h1-12,14,16,22,24,33H
    ,13,15H2,(H,31,32)(H,34,3
    5)/t22-,24-/m0/s1;
    WAMRMRXFJBBXMX-UPVQGACJSA-N    		 c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[
    C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c
    5)C(F)(F)F; FC(F)(F)c1cccc(c1)[S](=O)(=O
    )N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=
    O)=O)c4[nH]cc(n4)c5ccccc5; FC(F)(F)c1ccc
    c(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC
    (=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5; O=
    C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2
    )cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5; c1
    ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O
    )NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F    		 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
    25084
    IZ2
    ZINC000028977785    		 1 C28 H25 F3 N4 O5 S2 InChI=1S/C28H25F3N4O5S2/c
    29-28(30,31)21-7-4-8-23(1
    5-21)41(37,38)34-24(27-32
    -17-22(33-27)13-18-5-2-1-
    3-6-18)14-19-9-11-20(12-1
    0-19)25-16-26(36)35-42(25
    ,39)40/h1-12,15,17,24-25,
    34H,13-14,16H2,(H,32,33)(
    H,35,36)/t24-,25-/m0/s1;
    UMIIBUJRMKQTQV-DQEYMECFSA-N    		 c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC
    (=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F
    )F; O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn
    2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F
    )C5; FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](
    Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]
    cc(Cc5ccccc5)n4; c1ccc(cc1)Cc2c[nH]c(n2)
    [C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)
    NS(=O)(=O)c5cccc(c5)C(F)(F)F; FC(F)(F)c1
    cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C
    @@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc
    5)n4    		 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
    25085
    IZ3
    ZINC000584905605    		 1 C27 H22 F2 N4 O5 S2 InChI=1S/C27H22F2N4O5S2/c
    28-20-5-3-6-22(14-20)39(3
    5,36)32-24(27-30-16-21(31
    -27)13-19-4-1-2-7-23(19)2
    9)12-17-8-10-18(11-9-17)2
    5-15-26(34)33-40(25,37)38
    /h1-11,14,24-25,32H,12-13
    ,15H2,(H,33,34)/t24-,25-/
    m0/s1;
    VAXRFGMVKHOGJO-DQEYMECFSA-N    		 c1ccc(c(c1)CC2=C=NC(=N2)[C@H](Cc3ccc(cc3
    )[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc
    (c5)F)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C
    c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC
    (=C=N4)Cc5ccccc5F; c1ccc(c(c1)CC2=C=NC(=
    N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)
    (=O)c5cccc(c5)F)F; Fc1cccc(c1)[S](=O)(=O
    )N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O
    )C4=NC(=C=N4)Cc5ccccc5F    		 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
    25086
    IZ4
    ZINC000028977614    		 1 C28 H29 F N4 O5 S2 InChI=1S/C28H29FN4O5S2/c2
    9-22-7-4-8-24(16-22)39(35
    ,36)32-25(28-30-18-23(31-
    28)14-11-19-5-2-1-3-6-19)
    15-20-9-12-21(13-10-20)26
    -17-27(34)33-40(26,37)38/
    h1-10,12-13,16,23,25-26,3
    2H,11,14-15,17-18H2,(H,30
    ,31)(H,33,34)/t23-,25+,26
    +/m1/s1;
    LEUYMQLWZMGUTG-AFESJLNVSA-N    		 c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(
    =O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; O=C5
    NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc
    2)CN3)NS(=O)(=O)c4cccc(F)c4)C5; Fc1cccc(
    c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=
    O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4; c
    1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(c
    c3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cc
    cc(c5)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C
    c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[
    C@H](CCc5ccccc5)CN4    		 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
    25087
    IZ5
    ZINC000016052602    		 1 C29 H29 F N4 O5 S2 InChI=1S/C29H29FN4O5S2/c3
    0-23-9-5-11-25(17-23)40(3
    6,37)33-26(29-31-19-24(32
    -29)10-4-8-20-6-2-1-3-7-2
    0)16-21-12-14-22(15-13-21
    )27-18-28(35)34-41(27,38)
    39/h1-3,5-7,9,11-15,17,19
    ,26-27,33H,4,8,10,16,18H2
    ,(H,31,32)(H,34,35)/t26-,
    27-/m0/s1;
    AYYVCIVIOZHWEO-SVBPBHIXSA-N    		 c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4
    CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; F
    c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)
    [C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5c
    cccc5)n4; Fc1cccc(c1)[S](=O)(=O)N[CH](Cc
    2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc
    (CCCc5ccccc5)n4; c1ccc(cc1)CCCc2c[nH]c(n
    2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=
    O)NS(=O)(=O)c5cccc(c5)F; O=C5NS(=O)(=O)C
    (c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O
    )(=O)c4cccc(F)c4)C5    		 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
    25088
    IZ6    		 4 C19 H16 N4 O InChI=1S/C19H16N4O/c24-18
    -12-14-22(15-7-3-1-4-8-15
    )21-19(18)17-11-13-20-23(
    17)16-9-5-2-6-10-16/h1-11
    ,13H,12,14H2;
    RHGVCYSETKIOMQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4
    ; O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1;
    O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4    		 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one
    25089
    IZ7    		 2 C18 H23 N O4 InChI=1S/C18H23NO4/c1-10(
    7-9-15(20)21)6-8-14-16-13
    (4)19-23-18(16)12(3)11(2)
    17(14)22-5/h6H,7-9H2,1-5H
    3,(H,20,21)/b10-6+;
    UXESCOKZPLKWGE-UXBLZVDNSA-N    		 Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C;
    O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C
    )c12; COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC
    (O)=O; Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC(
    =O)O)OC)C; COc1c(C)c(C)c2onc(C)c2c1C\C=C
    (C)\CCC(O)=O    		 (4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
    25090
    IZ8
    CHEMBL1015
    ZINC000098052857    		 3 C34 H28 N6 O14 S4 InChI=1S/C34H28N6O14S4/c1
    -15-11-17(3-7-21(15)37-39
    -23-9-5-19-25(55(43,44)45
    )13-27(57(49,50)51)31(35)
    29(19)33(23)41)18-4-8-22(
    16(2)12-18)38-40-24-10-6-
    20-26(56(46,47)48)14-28(5
    8(52,53)54)32(36)30(20)34
    (24)42/h3-14,41-42H,35-36
    H2,1-2H3,(H,43,44,45)(H,4
    6,47,48)(H,49,50,51)(H,52
    ,53,54)/b39-37+,40-38+;
    COXVTLYNGOIATD-HVMBLDELSA-N    		 Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(
    =O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O; Cc
    1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=
    O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(
    N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4
    ; Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O
    )(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O    		 4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
    25091
    IZ9
    CHEMBL3318214
    ZINC000222800774    		 4 C16 H14 N6 InChI=1S/C16H14N6/c1-9-2-
    4-10(5-3-9)6-7-12-11(8-17
    )13-14(18)21-16(19)22-15(
    13)20-12/h2-7H,1H3,(H5,18
    ,19,20,21,22)/b7-6+;
    GLTFAKRWNCSEKE-VOTSOKGWSA-N    		 Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N;
    Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C
    #N; Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)
    N)C#N; Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH
    ]2)N)N)C#N; N#Cc2c1c(nc(nc1nc2\C=C\c3ccc
    (cc3)C)N)N    		 (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    25092
    IZA
    CHEMBL21156
    DB04716
    ZINC000012504479    		 14 C18 H16 F N3 O InChI=1S/C18H16FN3O/c1-18
    (2,3)17-21-14-10-5-4-9(19
    )8-12(10)13-11(15(14)22-1
    7)6-7-20-16(13)23/h4-8H,1
    -3H3,(H,20,23)(H,21,22);
    VNDWQCSOSCCWIP-UHFFFAOYSA-N    		 O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2
    c34; CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F
    )ccc4c2n1; CC(C)(C)c1[nH]c2c3c(c4cc(ccc4
    c2n1)F)C(=O)NC=C3    		 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
    2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
    25093
    IZB
    ZINC000014952802    		 1 C27 H27 N5 O6 S2 InChI=1S/C27H27N5O6S2/c1-
    32-12-13-38-24-15-19(10-1
    1-23(24)32)39(34,35)30-22
    (27-28-20-4-2-3-5-21(20)2
    9-27)14-17-6-8-18(9-7-17)
    25-16-26(33)31-40(25,36)3
    7/h2-11,15,22,25,30H,12-1
    4,16H2,1H3,(H,28,29)(H,31
    ,33)/t22-,25-/m0/s1;
    QNAGNPUNGCBSIJ-DHLKQENFSA-N    		 CN1CCOc2cc(ccc12)[S](=O)(=O)N[CH](Cc3ccc
    (cc3)[CH]4CC(=O)N[S]4(=O)=O)c5[nH]c6cccc
    c6n5; O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3
    ccccc3n2)NS(=O)(=O)c5ccc4N(C)CCOc4c5)C6;
    CN1CCOc2c1ccc(c2)S(=O)(=O)N[C@@H](Cc3cc
    c(cc3)[C@@H]4CC(=O)NS4(=O)=O)c5[nH]c6ccc
    cc6n5; CN1CCOc2c1ccc(c2)S(=O)(=O)NC(Cc3c
    cc(cc3)C4CC(=O)NS4(=O)=O)c5[nH]c6ccccc6n
    5; CN1CCOc2cc(ccc12)[S](=O)(=O)N[C@@H](C
    c3ccc(cc3)[C@@H]4CC(=O)N[S]4(=O)=O)c5[nH
    ]c6ccccc6n5    		 N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE
    25094
    IZC
    ZINC000100077427    		 2 C5 H6 N2 O2 InChI=1S/C5H6N2O2/c8-5(9)
    1-4-2-6-3-7-4/h2H,1,3H2,(
    H,8,9);
    RMEAVYUMFHJQAD-UHFFFAOYSA-N    		 C1N=CC(=N1)CC(=O)O; OC(=O)CC1=NCN=C1; O=
    C(O)CC1=NCN=C1    		 2H-IMIDAZOL-4-YLACETIC ACID;
    IMIDAZOLE-4-ACETIC ACID
    25095
    IZD
    CHEMBL382311
    DB08003
    ZINC000013674403    		 1 C23 H26 N4 O6 S InChI=1S/C23H26N4O6S/c1-1
    4(28)25-19(12-15-5-3-2-4-
    6-15)23(31)26-18(22(24)30
    )11-16-7-9-17(10-8-16)20-
    13-21(29)27-34(20,32)33/h
    2-10,18-20H,11-13H2,1H3,(
    H2,24,30)(H,25,28)(H,26,3
    1)(H,27,29)/t18-,19-,20-/
    m0/s1;
    UILYPHAKDBTKQV-UFYCRDLUSA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O;
    CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C
    3CC(=O)NS3(=O)=O)C(=O)N; O=C3NS(=O)(=O)C
    (c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2
    ccccc2)C3; CC(=O)N[CH](Cc1ccccc1)C(=O)N[
    CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(
    N)=O; CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@
    H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=
    O)N    		 ISOTHIAZOLIDINONE ANALOG
    25096
    IZE
    ZINC000016051911    		 1 C21 H16 F6 N4 O4 S InChI=1S/C21H16F6N4O4S/c2
    2-20(23,24)12-5-6-13-14(8
    -12)29-18(28-13)15(30-19(
    33)21(25,26)27)7-10-1-3-1
    1(4-2-10)16-9-17(32)31-36
    (16,34)35/h1-6,8,15-16H,7
    ,9H2,(H,28,29)(H,30,33)(H
    ,31,32)/t15-,16-/m0/s1;
    ZQCICORKZRLKMU-HOTGVXAUSA-N    		 c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)N
    C(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O; c1cc(cc
    c1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(
    =O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O; FC(F
    )(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O
    )N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F;
    FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(=
    O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
    ; O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(c
    cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4    		 N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE
    25097
    IZF
    ZINC000024718121    		 1 C31 H34 Cl N3 O10 S2 InChI=1S/C31H34ClN3O10S2/
    c1-44-31(39)29-25(36)11-8
    -12-26(29)45-16-7-3-6-15-
    33-30(38)24(34-46(40,41)2
    1-9-4-2-5-10-21)18-20-13-
    14-22(23(32)17-20)27-19-2
    8(37)35-47(27,42)43/h2,4-
    5,8-14,17,24,27,34,36H,3,
    6-7,15-16,18-19H2,1H3,(H,
    33,38)(H,35,37)/t24-,27-/
    m0/s1;
    LZJDVHWALQMKBR-IGKIAQTJSA-N    		 COC(=O)c1c(cccc1OCCCCCNC(=O)C(Cc2ccc(c(c
    2)Cl)C3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc
    4)O; COC(=O)c1c(cccc1OCCCCCNC(=O)[C@H](C
    c2ccc(c(c2)Cl)[C@@H]3CC(=O)NS3(=O)=O)NS(
    =O)(=O)c4ccccc4)O; COC(=O)c1c(O)cccc1OCC
    CCCNC(=O)[CH](Cc2ccc([CH]3CC(=O)N[S]3(=O
    )=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4; COC(=O
    )c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@
    @H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=
    O)c4ccccc4; O=C4NS(=O)(=O)C(c1ccc(cc1Cl)
    CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O)
    (=O)c3ccccc3)C4    		 METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE
    25098
    IZG
    CHEMBL1615025
    DB12241
    ZINC000043196550    		 1 C17 H15 F2 I N4 O4 InChI=1S/C17H15F2IN4O4/c1
    -23-15-12(16(27)24(7-21-1
    5)5-9(26)6-25)14(13(19)17
    (23)28)22-11-3-2-8(20)4-1
    0(11)18/h2-4,7,9,22,25-26
    H,5-6H2,1H3/t9-/m1/s1;
    RCLQNICOARASSR-SECBINFHSA-N    		 CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C
    H](O)CO)C3=O)F; CN1C(=O)C(=C(Nc2ccc(I)cc
    2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F; Ic1ccc
    (c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3
    )CC(O)CO)C; CN1C2=C(C(=C(C1=O)F)Nc3ccc(c
    c3F)I)C(=O)N(C=N2)C[C@H](CO)O; CN1C2=C(C
    (=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(
    CO)O    		 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
    25099
    IZH    		 4 C17 H21 F3 N8 InChI=1S/C17H21F3N8/c1-10
    -9-21-11(2)28-15(10)22-13
    (24-28)6-7-14-23-16(25-26
    (14)3)27-8-4-5-12(27)17(1
    8,19)20/h9,12H,4-8H2,1-3H
    3;
    IYOBWTXUXXCLEH-UHFFFAOYSA-N    		 Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]
    4C(F)(F)F)C; FC(F)(F)C1CCCN1c1nc(CCc2nc3
    c(C)cnc(C)n3n2)n(C)n1; Cn1nc(nc1CCc2nn3c
    (C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F; Cn1n
    c(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F
    )(F)F; Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CC
    CC4C(F)(F)F)C    		 (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine
    25100
    IZJ    		 2 C15 H14 Cl N5 O2 InChI=1S/C15H14ClN5O2/c1-
    17-12-11-13(20-15(16)19-1
    2)21(8-18-11)7-9-4-3-5-10
    (6-9)14(22)23-2/h3-6,8H,7
    H2,1-2H3,(H,17,19,20);
    XVYLJBSLJNNBSX-UHFFFAOYSA-N    		 O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC;
    CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)
    OC; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cn
    c12    		 methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
    25101
    IZK    		 4 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-1
    3(2)11-27-18(15(21)10-22-
    27)19(28)24-17-8-9-26-12-
    16(23-20(26)25-17)14-6-4-
    3-5-7-14/h3-10,12-13H,11H
    2,1-2H3,(H,23,24,25,28);
    BGBFQUKCLJIYGD-UHFFFAOYSA-N    		 CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4
    ccccc4; CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccn3c
    c(nc3n2)c4ccccc4; Clc1cnn(CC(C)C)c1C(=O)
    Nc1ccn2cc(nc2n1)c1ccccc1    		 4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    25102
    IZL    		 19 C74 H133 O39 P InChI=1S/C74H133O39P/c1-5
    -8-10-12-14-16-21-26-30-4
    7(78)100-36-43-51(82)56(8
    7)64(95)72(108-43)110-66-
    60(91)58(89)61(92)67(69(6
    6)113-114(97,98)103-35-40
    (104-48(79)31-27-23-17-15
    -13-11-9-6-2)34-99-46(77)
    29-25-22-19-18-20-24-28-3
    9(4)7-3)111-73-65(96)57(8
    8)53(84)45(109-73)37-101-
    70-62(93)55(86)52(83)44(1
    07-70)38-102-74-68(59(90)
    50(81)42(33-76)106-74)112
    -71-63(94)54(85)49(80)41(
    32-75)105-71/h39-45,49-76
    ,80-96H,5-38H2,1-4H3,(H,9
    7,98)/t39-,40-,41-,42-,43
    -,44-,45-,49-,50-,51-,52-
    ,53-,54+,55+,56+,57+,58-,
    59+,60-,61+,62+,63+,64+,6
    5+,66-,67-,68+,69-,70+,71
    -,72-,73-,74+/m1/s1;
    RFJQNGLGKTXNKA-YXJCWACHSA-N    		 CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@
    @H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]
    ([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)C
    CCCCCCC[C@H](C)CC)OC(=O)CCCCCCCCCC)O[C@@
    H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4
    [C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@
    H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6
    [C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
    )O)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[
    C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@
    H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H]
    (CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@
    @H]6O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O
    )[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C
    @@H](COC(=O)CCCCCCCC[C@H](C)CC)OC(=O)CCC
    CCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O; CCCC
    CCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2O
    P(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)
    CCCCCCCCCC)OC3C(C(C(C(O3)COC4C(C(C(C(O4)
    COC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O
    )O)O)O)O)O)O)O)O)O)O)O)O)O)O; CCCCCCCCCC
    C(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[C
    H](O)[CH](O[CH]3O[CH](CO[CH]4O[CH](CO[CH
    ]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH
    ](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)
    [CH]4O)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)
    (=O)OC[CH](COC(=O)CCCCCCCC[CH](C)CC)OC(=
    O)CCCCCCCCCC)[CH](O)[CH](O)[CH]1O    		 [(2~{R})-3-[[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(undecanoyloxymethyl)oxan-2-yl]oxy-cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{R})-10-methyldodecanoate
    25103
    IZM    		 2 C15 H15 N3 O2 S InChI=1S/C15H15N3O2S/c1-1
    8(2)15-16-9-11(21-15)5-7-
    14-17-12-6-4-10(19-3)8-13
    (12)20-14/h4-9H,1-3H3/b7-
    5+;
    OUTYOEMCQQPMJT-FNORWQNLSA-N    		 CN(C)c1ncc(s1)/C=C/c2nc3ccc(cc3o2)OC; CO
    c1ccc2nc(oc2c1)C=Cc3sc(nc3)N(C)C; COc1cc
    c2nc(oc2c1)/C=C/c3sc(nc3)N(C)C; CN(C)c1n
    cc(s1)C=Cc2nc3ccc(cc3o2)OC    		 5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine
    25104
    IZN
    CHEMBL293950
    ZINC000053098482    		 20 C16 H21 N O3 InChI=1S/C16H21NO3/c1-19-
    13-3-2-12-5-7-17-6-4-11-1
    0-20-15(18)8-14(11)16(12,
    17)9-13/h2,13H,3-10H2,1H3
    /t13-,16-/m0/s1;
    ALSKYCOJJPXPFS-BBRMVZONSA-N    		 CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
    ; CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC
    (=O)C4; COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(
    =O)C4; CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4
    )[C@]23C1; O=C1OCC3=C(C1)C42C(=CCC(OC)C2
    )CCN4CC3    		 (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one;
    (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
    25105
    IZO
    CHEMBL4085808
    ZINC000013352537    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-2-3-4
    -5(7)6(8)9/h1,5H,3-4,7H2,
    (H,8,9)/t5-/m0/s1;
    SCGJGNWMYSYORS-YFKPBYRVSA-N    		 O=C(O)C(N)CCC#C; C#CCCC(C(=O)O)N; C#CCC[
    C@@H](C(=O)O)N; N[CH](CCC#C)C(O)=O; N[C@
    @H](CCC#C)C(O)=O    		 (2S)-2-AMINOHEX-5-YNOIC ACID
    25106
    IZP
    CHEMBL427526
    ZINC000000113398    		 5 C13 H18 O2 InChI=1S/C13H18O2/c1-9(2)
    8-11-4-6-12(7-5-11)10(3)1
    3(14)15/h4-7,9-10H,8H2,1-
    3H3,(H,14,15)/t10-/m1/s1;
    HEFNNWSXXWATRW-SNVBAGLBSA-N    		 O=C(O)C(c1ccc(cc1)CC(C)C)C; C[C@H](c1ccc
    (cc1)CC(C)C)C(=O)O; CC(C)Cc1ccc(cc1)[C@@
    H](C)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)O;
    CC(C)Cc1ccc(cc1)[CH](C)C(O)=O    		 (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid;
    (R)-Ibuprofen
    25107
    IZQ    		 4 C17 H13 Cl N4 O2 InChI=1S/C17H13ClN4O2/c1-
    9-14-17(23)20-12-7-8-13(2
    4-2)21-16(12)22(14)15(19-
    9)10-5-3-4-6-11(10)18/h3-
    8H,1-2H3,(H,20,23);
    IRRJEMPKRZZKFT-UHFFFAOYSA-N    		 Cc1c2n(c(n1)c3ccccc3Cl)-c4c(ccc(n4)OC)NC
    2=O; COc1ccc2NC(=O)c3n(c2n1)c(nc3C)c4ccc
    cc4Cl; Clc1ccccc1c1nc(C)c2C(=O)Nc3ccc(OC
    )nc3n21    		 (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one
    25108
    IZR    		 4 C50 H59 Cl F N9 O5 S3 InChI=1S/C50H59ClFN9O5S3/
    c1-28-30(3)69-47-40(28)41
    (33-15-17-35(51)18-16-33)
    56-37(44-59-58-31(4)61(44
    )47)24-39(63)53-21-9-7-8-
    10-22-68-49(5,6)43(57-48(
    66)50(52)19-20-50)46(65)6
    0-26-36(62)23-38(60)45(64
    )54-25-32-11-13-34(14-12-
    32)42-29(2)55-27-67-42/h1
    1-18,27,36-38,43,62H,7-10
    ,19-26H2,1-6H3,(H,53,63)(
    H,54,64)(H,57,66)/t36-,37
    +,38+,43-/m1/s1;
    PUFDOIOQZFAXQD-TZPPCSJFSA-N    		 Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCSC(C)(
    C)[CH](NC(=O)C4(F)CC4)C(=O)N5C[CH](O)C[C
    H]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(C
    l)cc8)c2c1C; Cc1c(sc-2c1C(=NC(c3n2c(nn3)
    C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(
    =O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC7
    )F)c8ccc(cc8)Cl)C; Cc1sc2n3c(C)nnc3[C@H]
    (CC(=O)NCCCCCCSC(C)(C)[C@H](NC(=O)C4(F)C
    C4)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(c
    c6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c
    (sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCC
    CCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C
    (=O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC
    7)F)c8ccc(cc8)Cl)C    		 (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    25109
    IZS    		 0 C13 H21 N3 O2 InChI=1S/C13H21N3O2/c1-5-
    10-8-11(6-2)15-13(14-10)1
    6(4)9-12(17)18-7-3/h8H,5-
    7,9H2,1-4H3;
    MVDCBXIEQXAEDI-UHFFFAOYSA-N    		 CCc1cc(nc(n1)N(C)CC(=O)OCC)CC; CCOC(=O)C
    N(C)c1nc(CC)cc(CC)n1    		 ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
    25110
    IZT
    ZINC000013566747    		 4 C22 H22 N4 O4 S InChI=1S/C22H22N4O4S/c1-2
    4-19-12-11-16(13-20(19)25
    (2)22(24)28)23-21(27)14-2
    6(31(3,29)30)18-10-6-8-15
    -7-4-5-9-17(15)18/h4-13H,
    14H2,1-3H3,(H,23,27);
    OQWBGGOCJAGEOY-UHFFFAOYSA-N    		 CN1c2ccc(cc2N(C1=O)C)NC(=O)CN(c3cccc4c3c
    ccc4)S(=O)(=O)C; CN1C(=O)N(C)c2cc(NC(=O)
    CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12; CS
    (=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(C)C(=O)N2C
    )c1cccc2ccccc21    		 N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide
    25111
    IZU    		 1 C32 H57 O8 P InChI=1S/C32H57O8P/c1-23(
    2)11-7-12-24(3)13-8-14-25
    (4)15-9-16-26(5)17-10-18-
    27(6)19-20-39-41(37,38)22
    -29-31(35)32(36)30(34)28(
    21-33)40-29/h11,13,15,17,
    27-36H,7-10,12,14,16,18-2
    2H2,1-6H3,(H,37,38)/b24-1
    3+,25-15-,26-17+/t27-,28+
    ,29-,30+,31+,32-/m0/s1;
    MNRXJRFNBXECBJ-QWFISOLMSA-N    		 CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO
    P(=O)(CC1C(C(C(C(O1)CO)O)O)O)O; C[C@@H](
    CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C
    )C)CCOP(=O)(C[C@H]1[C@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O)O; C[C@H](CCO[P](O)(=O)C
    [C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]
    1O)CC/C=C(C)/CC/C=C(/C)CC/C=C(C)/CCC=C(C
    )C; C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[C
    H](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)C    		 [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
    25112
    IZV
    CHEMBL93124
    ZINC000003816332    		 10 C14 H12 N2 O S InChI=1S/C14H12N2OS/c1-15
    -10-4-2-9(3-5-10)14-16-12
    -7-6-11(17)8-13(12)18-14/
    h2-8,15,17H,1H3;
    ZQAQXZBSGZUUNL-UHFFFAOYSA-N    		 CNc1ccc(cc1)c2nc3ccc(cc3s2)O; CNc1ccc(cc
    1)c2sc3cc(O)ccc3n2    		 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
    25113
    IZW    		 4 C21 H18 N2 O2 InChI=1S/C21H18N2O2/c1-15
    -18(23-21(25-15)17-7-3-2-
    4-8-17)12-14-24-19-11-5-9
    -16-10-6-13-22-20(16)19/h
    2-11,13H,12,14H2,1H3;
    JTAWSBLAJAKTEW-UHFFFAOYSA-N    		 Cc1oc(nc1CCOc2cccc3cccnc23)c4ccccc4; Cc1
    oc(nc1CCOc1cccc2cccnc21)c1ccccc1; Cc1c(n
    c(o1)c2ccccc2)CCOc3cccc4c3nccc4    		 8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline
    25114
    IZX
    ZINC000058661034    		 1 C24 H20 N4 O2 S InChI=1S/C24H20N4O2S/c25-
    22(26)20-14-17-18(12-7-13
    -19(17)31-20)29-21(15-8-3
    -1-4-9-15)24-27-23(28-30-
    24)16-10-5-2-6-11-16/h1-1
    4,21-22H,25-26H2/t21-/m1/
    s1;
    VBSNODZWDZSFEZ-OAQYLSRUSA-N    		 NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c
    5ccccc5)c2c1; c1ccc(cc1)c2nc(on2)[C@@H](
    c3ccccc3)Oc4cccc5c4cc(s5)C(N)N; c1ccc(cc
    1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C(
    N)N; NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4c
    cccc4)c5ccccc5)c2c1    		 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine
    25115
    IZY
    ZINC000030725012    		 1 C31 H55 O9 P InChI=1S/C31H55O9P/c1-22(
    2)11-7-12-23(3)13-8-14-24
    (4)15-9-16-25(5)17-10-18-
    26(6)19-20-38-41(36,37)40
    -31-30(35)29(34)28(33)27(
    21-32)39-31/h11,13,15,17,
    26-35H,7-10,12,14,16,18-2
    1H2,1-6H3,(H,36,37)/b23-1
    3+,24-15+,25-17-/t26-,27+
    ,28+,29-,30-,31-/m0/s1;
    AGLXCEGQRIYVRV-YNCWARPRSA-N    		 C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C
    @@H](O)[C@H](O)[C@@H]1O)CC\C=C(C)/CC\C=C
    (/C)CC/C=C(C)/CCC=C(C)C; CC(CCC=C(C)CCC=
    C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OC1C(C(
    C(C(O1)CO)O)O)O; C[CH](CCO[P](O)(=O)O[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; C[C@@H](CC/C=
    C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CC
    OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]
    (O1)CO)O)O)O    		 [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
    25116
    IZZ
    DB08004
    ZINC000053683329    		 1 C17 H21 N5 O InChI=1S/C17H21N5O/c1-11(
    2)14(10-23)20-16-6-7-17-1
    9-9-15(22(17)21-16)12-4-3
    -5-13(18)8-12/h3-9,11,14,
    23H,10,18H2,1-2H3,(H,20,2
    1)/t14-/m1/s1;
    PUMVONFFLKPPIM-CQSZACIVSA-N    		 CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N; C
    C(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3;
    n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
    ; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(
    N)c3; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3c
    ccc(c3)N    		 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
    25117
    J00    		 4 C10 H9 B O4 InChI=1S/C10H9BO4/c1-6(10
    (12)13)9-7-4-2-3-5-8(7)11
    (14)15-9/h2-5,9,14H,1H2,(
    H,12,13)/t9-/m1/s1;
    BRBGRVSFRVLGNY-SECBINFHSA-N    		 B1(c2ccccc2C(O1)C(=C)C(=O)O)O; B1(c2cccc
    c2[C@H](O1)C(=C)C(=O)O)O; OB1O[C@H](C(=C
    )C(O)=O)c2ccccc12; OB1O[CH](C(=C)C(O)=O)
    c2ccccc12    		 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid;
    (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
    25118
    J01
    CHEMBL777
    DB00766
    ZINC000003830569    		 19 C8 H9 N O5 InChI=1S/C8H9NO5/c10-2-1-
    4-7(8(12)13)9-5(11)3-6(9)
    14-4/h1,6-7,10H,2-3H2,(H,
    12,13)/b4-1-/t6-,7-/m1/s1;
    HZZVJAQRINQKSD-PBFISZAISA-N    		 C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)
    O; OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O; C1C2
    N(C1=O)C(C(=CCO)O2)C(=O)O; OC\C=C1/O[C@@
    H]2CC(=O)N2[C@H]1C(O)=O; O=C2N1C(C(/OC1C
    2)=C/CO)C(=O)O    		 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    CLAVULANIC ACID
    25119
    J02    		 1 C14 H17 N5 O6 S InChI=1S/C14H17N5O6S/c1-1
    4(2,26(23,24)25)13(20)15-
    7-11-9-18(17-16-11)8-10-3
    -5-12(6-4-10)19(21)22/h3-
    6,9H,7-8H2,1-2H3,(H,15,20
    )(H,23,24,25);
    SEUUEKSOVBZGDT-UHFFFAOYSA-N    		 CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=
    O)nn1)[S](O)(=O)=O; CC(C)(C(=O)NCc1cn(nn
    1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O    		 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
    25120
    J03
    ZINC000000057411    		 2 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c1-19
    -10-8-9(14-11(12)15-10)16
    (4-13-8)7-2-5(18)6(3-17)2
    0-7/h4-7,17-18H,2-3H2,1H3
    ,(H2,12,14,15)/t5-,6+,7+/
    m0/s1;
    BCKDNMPYCIOBTA-RRKCRQDMSA-N    		 COc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H
    ](O3)CO)O; COc1nc(N)nc2n(cnc12)[CH]3C[CH
    ](O)[CH](CO)O3; COc1nc(N)nc2n(cnc12)[C@H
    ]3C[C@H](O)[C@@H](CO)O3; COc1c2c(nc(n1)N
    )n(cn2)C3CC(C(O3)CO)O    		 (2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
    25121
    J04    		 1 C20 H23 N2 O7 S InChI=1S/C20H23N2O7S/c1-2
    5-16-10-15-12-22(6-5-14(1
    5)9-17(16)29-30(21,23)24)
    11-13-7-18(26-2)20(28-4)1
    9(8-13)27-3/h5-10,12H,11H
    2,1-4H3,(H2,21,23,24)/q+1;
    PYOXNDQOQYGSNQ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)O
    C)OS(=O)(=O)N; COc1cc2c[n+](Cc3cc(OC)c(O
    C)c(OC)c3)ccc2cc1O[S](N)(=O)=O; COc1c(OC
    )c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N
    )(=O)=O    		 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
    25122
    J05    		 1 C14 H17 Br N4 O4 S InChI=1S/C14H17BrN4O4S/c1
    -14(2,24(21,22)23)13(20)1
    6-7-12-9-19(18-17-12)8-10
    -3-5-11(15)6-4-10/h3-6,9H
    ,7-8H2,1-2H3,(H,16,20)(H,
    21,22,23);
    MXYSCNLKJAGAQI-UHFFFAOYSA-N    		 CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O
    )(=O)O; CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)
    nn1)[S](O)(=O)=O    		 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
    25123
    J06    		 1 C60 H107 O4 P InChI=1S/C60H107O4P/c1-49
    (2)25-14-26-50(3)27-15-28
    -51(4)29-16-30-52(5)31-17
    -32-53(6)33-18-34-54(7)35
    -19-36-55(8)37-20-38-56(9
    )39-21-40-57(10)41-22-42-
    58(11)43-23-44-59(12)45-2
    4-46-60(13)47-48-64-65(61
    ,62)63/h31,33,35,37,39,41
    ,43,45,49-51,60H,14-30,32
    ,34,36,38,40,42,44,46-48H
    2,1-13H3,(H2,61,62,63)/b5
    2-31-,53-33-,54-35-,55-37
    -,56-39-,57-41-,58-43-,59
    -45-/t50-,51-,60-/m0/s1;
    XTTHNPQIJYVHIB-WHVVPYAWSA-N    		 CC(C)CCC[C@H](C)CCC[C@H](C)CCC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC[C@H](C)CC
    O[P](O)(O)=O; CC(C)CCCC(C)CCCC(C)CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(
    =CCCC(C)CCOP(=O)(O)O)C)C)C)C)C)C)C)C; C[
    C@H](CCC[C@H](C)CCC/C(=C\CC/C(=C\CC/C(=C
    \CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C
    \CC[C@H](C)CCOP(=O)(O)O)/C)/C)/C)/C)/C)/
    C)/C)/C)CCCC(C)C; CC(C)CCC[CH](C)CCC[CH]
    (C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(
    C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](C)CCO
    [P](O)(O)=O    		 [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
    25124
    J07
    CHEMBL248176
    DB08005
    ZINC000016052346    		 1 C20 H23 Cl N6 O InChI=1S/C20H23ClN6O/c1-2
    -22-20(28)27-9-7-13(8-10-
    27)25-19-24-12-16(21)18(2
    6-19)15-11-23-17-6-4-3-5-
    14(15)17/h3-6,11-13,23H,2
    ,7-10H2,1H3,(H,22,28)(H,2
    4,25,26);
    ARMFMDYRYOKSOW-UHFFFAOYSA-N    		 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]
    c4ccccc34; O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)
    c3c2ccccc2nc3)CC4; CCNC(=O)N1CCC(CC1)Nc2
    ncc(c(n2)c3c[nH]c4c3cccc4)Cl    		 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
    25125
    J08
    CHEMBL4530083    		 10 C23 H22 N6 O InChI=1S/C23H22N6O/c24-23
    (25)19-9-8-18(11-21(19)30
    -15-16-5-4-10-26-12-16)27
    -14-22-28-13-20(29-22)17-
    6-2-1-3-7-17/h1-13,27H,14
    -15H2,(H3,24,25)(H,28,29);
    ZDLCAMFQMDNCSU-UHFFFAOYSA-N    		 c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4c
    ccnc4)C(=N)N; [H]/N=C(/c1ccc(cc1OCc2cccn
    c2)NCc3[nH]c(cn3)c4ccccc4)\N; NC(=N)c1cc
    c(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4    		 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
    25126
    J0A    		 1 C19 H22 N2 O7 S2 InChI=1S/C19H22N2O7S2/c1-
    19-8-7-12-13(15(19)5-6-18
    (19)28-30(21,24)25)4-3-11
    -9-17(27-29(20,22)23)16(2
    6-2)10-14(11)12/h3-4,7-10
    ,15,18H,5-6H2,1-2H3,(H2,2
    0,22,23)(H2,21,24,25)/t15
    -,18-,19-/m0/s1;
    MQPSRRDAYXSQTH-SNRMKQJTSA-N    		 COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)
    (=O)N)C)cc4)OS(=O)(=O)N; CC12C=Cc3c(ccc4
    c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O
    )N; COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)
    =O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O; COc1c
    c2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@
    @]4(C)C=Cc23)cc1O[S](N)(=O)=O; C[C@]12C=
    Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]
    1CC[C@@H]2OS(=O)(=O)N    		 (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
    25127
    J0B    		 1 C13 H17 I N6 O InChI=1S/C13H17IN6O/c1-2-
    9(21)19-5-3-4-8(6-19)20-1
    3-10(11(14)18-20)12(15)16
    -7-17-13/h7-8H,2-6H2,1H3,
    (H2,15,16,17)/t8-/m1/s1;
    CBMKHVATJGHRQV-MRVPVSSYSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I;
    CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
    ; CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc2
    3; CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c
    (n2)I    		 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
    25128
    J0C    		 0 C14 H17 N7 O InChI=1S/C14H17N7O/c1-2-3
    -4-14(20-21-14)5-6-16-7-9
    -8-17-11-10(9)12(22)19-13
    (15)18-11/h1,8,16H,3-7H2,
    (H4,15,17,18,19,22);
    XAJHFEIBEFHTRZ-UHFFFAOYSA-N    		 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)
    N; NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]
    c2N1    		 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
    25129
    J0D
    CHEMBL4117515
    ZINC000001081175    		 0 C19 H17 N2 S InChI=1S/C19H17N2S/c1-20-
    12-11-14(15-7-3-4-8-16(15
    )20)13-19-21(2)17-9-5-6-1
    0-18(17)22-19/h3-13H,1-2H
    3/q+1;
    XRXJDLHDDHBJOJ-UHFFFAOYSA-N    		 CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
    ; C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C
    ; CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
    ; CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](c
    c3)C; C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccc
    cc4S3)C    		 1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium;
    Thiazole orange
    25130
    J0E    		 1 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c1-2-
    15(27)24-9-3-4-13(10-24)2
    5-19-16(18(20)21-11-22-19
    )17(23-25)12-5-7-14(26)8-
    6-12/h5-8,11,13,26H,2-4,9
    -10H2,1H3,(H2,20,21,22)/t
    13-/m1/s1;
    OMHARXNEFRLRTL-CYBMUJFWSA-N    		 CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c
    (N)ncnc24; CCC(=O)N1CCC[C@H](C1)n2c3c(c(
    n2)c4ccc(cc4)O)c(ncn3)N; CCC(=O)N1CCC[C@
    H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24; CCC
    (=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(n
    cn3)N    		 1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    25131
    J0F
    CHEMBL4870403    		 1 C10 H12 Br N3 InChI=1S/C10H12BrN3/c1-3-
    4-8-9(11)7-5-12-6(2)13-10
    (7)14-8/h5H,3-4H2,1-2H3,(
    H,12,13,14);
    YMPZAUCKCQGIBE-UHFFFAOYSA-N    		 CCCc1[nH]c2nc(C)ncc2c1Br; CCCc1c(c2cnc(n
    c2[nH]1)C)Br    		 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine
    25132
    J0G
    CHEMBL4572198    		 1 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-16
    (18-4-3-5-20(14-18)29-2)2
    7-23(28)21-7-6-19(15-22(2
    1)26-13-10-24)17-8-11-25-
    12-9-17/h3-9,11-12,14-16,
    26H,10,13,24H2,1-2H3,(H,2
    7,28)/t16-/m1/s1;
    DVHXGAIYRHHWGU-MRXNPFEDSA-N    		 CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3cc
    ncc3; C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc
    2NCCN)c3ccncc3; COc1cccc(c1)[CH](C)NC(=O
    )c2ccc(cc2NCCN)c3ccncc3; COc1cccc(c1)[C@
    @H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3; N(C(
    c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)cc
    c3)C    		 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
    25133
    J0J
    ZINC000095920562    		 2 C18 H31 N5 O9 InChI=1S/C18H31N5O9/c1-8(
    19)14(25)23-12(18(31)32)6
    -7-13(24)22-11(5-3-4-10(2
    0)17(29)30)15(26)21-9(2)1
    6(27)28/h8-12H,3-7,19-20H
    2,1-2H3,(H,21,26)(H,22,24
    )(H,23,25)(H,27,28)(H,29,
    30)(H,31,32)/t8-,9-,10-,1
    1+,12-/m1/s1;
    VFGFFQOPKZHQLZ-PZWNZHSQSA-N    		 C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC
    [C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O
    )=O; C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC
    [CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O
    ; C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[
    C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)
    O)N; CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)
    C(=O)NC(C)C(=O)O)C(=O)O)N; O=C(NC(C(=O)O
    )CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)
    N)C(N)C    		 D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine
    25134
    J0K    		 1 C24 H29 Cl Ir N3 O4 S InChI=1S/C14H15N3O4S.C10H
    15.ClH.Ir/c15-22(20,21)12
    -3-1-10(2-4-12)5-7-17-14(
    19)13-9-11(18)6-8-16-13;1
    -6-7(2)9(4)10(5)8(6)3;;/h
    1-4,6,8-9H,5,7H2,(H4,15,1
    6,17,18,19,20,21);1-5H3;1
    H;/q;;;+2/p-2;
    VAJHRRAGVXOTTB-UHFFFAOYSA-L    		 CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN
    ([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C3([Ir
    ]1456(C2(C4(C53C)C)C)([N]7=C(C=C(C=C7)O)
    C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C    		 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    25135
    J0L
    CHEMBL4848983    		 1 C11 H14 N2 O InChI=1S/C11H14N2O/c1-11(
    2)7-5-4-6-8(12-3)9(7)13-1
    0(11)14/h4-6,12H,1-3H3,(H
    ,13,14);
    JKJOXJGLLJZNII-UHFFFAOYSA-N    		 CC1(c2cccc(c2NC1=O)NC)C; CNc1cccc2c1NC(=
    O)C2(C)C    		 3,3-dimethyl-7-(methylamino)-1H-indol-2-one
    25136
    J0M
    ZINC000005131976    		 3 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3+,4+,5-/m1/s1;
    RGHNJXZEOKUKBD-MGCNEYSASA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@@H](O)[
    C@H](O)[C@H](O)[C@@H](O)C(O)=O; OC[CH](O
    )[CH](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C
    @@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O; C(C(
    C(C(CO)O)O)O)(O)C(O)=O    		 D-galactonic acid;
    D-galactonate
    25137
    J0N    		 1 C24 H29 Cl Ir N3 O3 S InChI=1S/C14H15N3O3S.C10H
    15.ClH.Ir/c15-21(19,20)12
    -6-4-11(5-7-12)8-10-17-14
    (18)13-3-1-2-9-16-13;1-6-
    7(2)9(4)10(5)8(6)3;;/h1-7
    ,9H,8,10H2,(H3,15,17,18,1
    9,20);1-5H3;1H;/q;;;+2/p-
    2;
    GPKFYIUARYJGFU-UHFFFAOYSA-L    		 CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C
    =CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)
    C; CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(
    CCN([Ir]Cl)C(=O)c3ccccn3)cc2    		 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    25138
    J0O    		 4 C20 H22 N6 O3 S InChI=1S/C20H22N6O3S/c1-2
    4-17(14(12-21-24)19(28)25
    -5-2-6-25)18(27)22-13-3-4
    -16-15(11-13)23-20(30-16)
    26-7-9-29-10-8-26/h3-4,11
    -12H,2,5-10H2,1H3,(H,22,2
    7);
    KINFQXODKGZLHD-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)
    nc(s4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3ccc4sc(nc4c3)N5CCOCC5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
    25139
    J0P
    CHEMBL4522042    		 5 C21 H18 N2 O3 InChI=1S/C21H18N2O3/c24-2
    1(17-6-4-15(5-7-17)16-8-1
    0-22-11-9-16)23-14-18-2-1
    -3-19-20(18)26-13-12-25-1
    9/h1-11H,12-14H2,(H,23,24
    );
    FWFHXPGGGOSSPF-UHFFFAOYSA-N    		 c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccn
    cc4; O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4cc
    ncc4; n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)
    OCCO3)cc4    		 N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
    25140
    J0R    		 0 C8 H18 N O2 InChI=1S/C8H18NO2/c1-7(11
    -8(2)10)6-9(3,4)5/h7H,6H2
    ,1-5H3/t7-/m1/s1;
    TXPWCDJHFBRHES-SSDOTTSWSA-N    		 C[C@H](C[N](C)(C)C)OC(=O)C; C[CH](C[N](C
    )(C)C)OC(C)=O; CC(C[N](C)(C)C)OC(=O)C; C
    [C@H](C[N](C)(C)C)OC(C)=O    		 [(2R)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate
    25141
    J0S
    CHEMBL4293023    		 2 C28 H37 N3 O8 S InChI=1S/C28H37N3O8S/c1-1
    8(2)16-31(40(35,36)22-11-
    9-20(37-3)10-12-22)17-25(
    32)23(13-19-7-5-4-6-8-19)
    29-27(33)38-21-14-24-26(1
    5-21)39-28(34)30-24/h4-12
    ,18,21,23-26,32H,13-17H2,
    1-3H3,(H,29,33)(H,30,34)/
    t21-,23+,24+,25-,26-/m1/s
    1;
    SUKOCHXFOBSBBB-MMXJFWRNSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(=
    O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N
    (CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[C
    H]3C[CH]4NC(=O)O[CH]4C3; COc1ccc(cc1)[S]
    (=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc
    c2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C
    3; O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(
    OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C; CC(
    C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(
    =O)N3)O)S(=O)(=O)c4ccc(cc4)OC    		 (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    25142
    J0T    		 2 C25 H26 F2 N6 O5 S InChI=1S/C25H26F2N6O5S/c2
    6-16-5-1-3-14(7-16)19-10-
    32(30-28-19)9-18(35)13-39
    -25-24(37)22(23(36)21(12-
    34)38-25)33-11-20(29-31-3
    3)15-4-2-6-17(27)8-15/h1-
    8,10-11,18,21-25,34-37H,9
    ,12-13H2/t18-,21-,22+,23+
    ,24-,25+/m1/s1;
    QSKQHLBUOMOHKU-LAMOWGQJSA-N    		 c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)
    CO)O)n4cc(nn4)c5cccc(c5)F)O)O; OC[C@H]1O
    [C@@H](SC[C@H](O)Cn2cc(nn2)c3cccc(F)c3)[
    C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c
    5; c1cc(cc(c1)F)c2cn(nn2)C[C@H](CS[C@H]3
    [C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn
    4)c5cccc(c5)F)O)O; OC[CH]1O[CH](SC[CH](O
    )Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1
    O)n4cc(nn4)c5cccc(F)c5    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
    25143
    J0U
    CHEMBL453641
    ZINC000014711629    		 2 C26 H30 O6 InChI=1S/C26H30O6/c1-14(2
    )6-7-16(15(3)4)10-19-21(2
    9)12-24(31-5)25-22(30)13-
    23(32-26(19)25)18-9-8-17(
    27)11-20(18)28/h6,8-9,11-
    12,16,23,27-29H,3,7,10,13
    H2,1-2,4-5H3/t16-,23+/m1/
    s1;
    LTTQKYMNTNISSZ-MWTRTKDXSA-N    		 COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C
    @@H](CC(=O)c12)c3ccc(O)cc3O; CC(=CCC(Cc1
    c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C
    )C)C; CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC
    2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C; COc1cc(O
    )c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c
    12)c3ccc(O)cc3O    		 (2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one;
    Kurarinone
    25144
    J0V
    CHEMBL1621346
    ZINC000006069214    		 4 C19 H18 O6 S InChI=1S/C19H18O6S/c1-9-1
    3-15(20)16(21)14-10-5-4-8
    -19(2,3)12(10)7-6-11(14)1
    7(13)25-18(9)26(22,23)24/
    h6-7H,4-5,8H2,1-3H3,(H,22
    ,23,24);
    UJCACMLMPLLRGW-UHFFFAOYSA-N    		 Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=
    O)CCCC4(C)C; c3c4c1c(c(C)c(o1)S(=O)(=O)O
    )C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3; Cc1c(oc
    2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O
    )(=O)=O    		 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
    25145
    J0W
    CHEMBL3774494
    ZINC000263621176    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-16(
    2)15-24-13-12-18-14-20(25
    )9-10-21(18)23(24,3)19-7-
    4-17(5-8-19)6-11-22(26)27
    /h4-11,14,16,25H,12-13,15
    H2,1-3H3,(H,26,27)/b11-6+
    /t23-/m1/s1;
    WIYPHWOCUFWQTJ-ZWPAVUJESA-N    		 CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C
    =C/C(=O)O)O; CC(C)CN1CCc2cc(O)ccc2[C@@]1
    (C)c3ccc(\C=C\C(O)=O)cc3; CC(C)CN1CCc2cc
    (O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3; CC(C)
    CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O    		 (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
    25146
    J0X    		 0 C11 H16 N3 O9 P InChI=1S/C11H16N3O9P/c15-
    6-3-9(23-7(6)5-22-24(19,2
    0)21)14-2-1-8(13-11(14)18
    )12-4-10(16)17/h1-2,6-7,9
    ,15H,3-5H2,(H,16,17)(H,12
    ,13,18)(H2,19,20,21)/t6-,
    7+,9+/m0/s1;
    QYPVHBKFTXARRD-LKEWCRSYSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =CC(=NC2=O)NCC(O)=O; C1[C@@H]([C@H](O[C@
    H]1N2C=CC(=NC2=O)NCC(=O)O)COP(=O)(O)O)O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(
    =NC2=O)NCC(O)=O; C1C(C(OC1N2C=CC(=NC2=O)
    NCC(=O)O)COP(=O)(O)O)O    		 2-[[2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-4-yl]amino]ethanoic acid
    25147
    J0Y
    CHEMBL4435744    		 1 C17 H11 F7 N2 O3 InChI=1S/C17H11F7N2O3/c18
    -10-5-9(6-11(19)12(10)20)
    7-1-3-8(4-2-7)13(15(27)26
    -29)25-16(28)14(21)17(22,
    23)24/h1-6,13-14,29H,(H,2
    5,28)(H,26,27)/t13-,14-/m
    1/s1;
    RMDXUADAMJFUFR-ZIAGYGMSSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C(C(F)(F)F)F; ONC(=O)[C@H](NC(=O)[C@@
    H](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c
    2; FC(F)(F)C(F)C(=O)NC(C(=O)NO)c1ccc(cc1
    )c2cc(F)c(c(c2)F)F; c1cc(ccc1c2cc(c(c(c2
    )F)F)F)[C@H](C(=O)NO)NC(=O)[C@H](C(F)(F)
    F)F; ONC(=O)[CH](NC(=O)[CH](F)C(F)(F)F)c
    1ccc(cc1)c2cc(F)c(F)c(F)c2    		 (2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide
    25148
    J0Z
    CHEMBL1233714
    ZINC000000157134    		 3 C9 H10 O2 InChI=1S/C9H10O2/c1-8(10)
    11-7-9-5-3-2-4-6-9/h2-6H,
    7H2,1H3;
    QUKGYYKBILRGFE-UHFFFAOYSA-N    		 CC(=O)OCc1ccccc1; O=C(OCc1ccccc1)C benzyl acetate
    25149
    J10    		 5 C16 H26 O2 InChI=1S/C16H26O2/c1-13(2
    )8-6-9-14(3)10-7-11-15(4)
    12-16(17)18-5/h8,10,12H,6
    -7,9,11H2,1-5H3/b14-10?,1
    5-12-;
    NWKXNIPBVLQYAB-JOIZPYPQSA-N    		 CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C; COC(=O)C
    =C(C)CCC=C(C)CCC=C(C)C; COC(=O)\C=C(\C)C
    C\C=C(/C)CCC=C(C)C    		 Methyl farnesoate;
    (2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate
    25150
    J11
    CHEMBL1233715
    ZINC000040943287    		 6 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20-/m0/s1;
    PUOKPLCASUFBAN-PXNSSMCTSA-N    		 Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc3cccc
    (F)c3)c1; Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]
    2NCCNCCc3cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC
    [CH]2NCCNCCc3cccc(F)c3)c1; Fc1cccc(c1)CC
    NCCNC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c
    1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    25151
    J12
    DB03524
    ZINC000058639008    		 6 C29 H43 N5 O8 S InChI=1S/C29H43N5O8S/c30-
    5-2-7-33-9-11-34(12-10-33
    )8-3-6-31-28(40)19-14-20(
    32-24(36)17-22-4-1-13-43-
    22)16-21(15-19)41-29-27(3
    9)26(38)25(37)23(18-35)42
    -29/h1,4,13-16,23,25-27,2
    9,35,37-39H,2-3,5-12,17-1
    8,30H2,(H,31,40)(H,32,36)
    /t23-,25+,26+,27-,29+/m1/
    s1;
    ZIXIINLBMSXOQV-ADWZMSLQSA-N    		 c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H
    ]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCC
    CN4CCN(CC4)CCCN; O=C(Nc3cc(C(=O)NCCCN1CC
    N(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc
    4sccc4; c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(
    C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCC
    N; NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc
    3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C
    @H]4O)c2)CC1; NCCCN1CCN(CCCNC(=O)c2cc(NC
    (=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[C
    H](O)[CH]4O)c2)CC1    		 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
    25152
    J13    		 1 C15 H26 N4 O7 InChI=1S/C15H26N4O7/c16-1
    9-17-7-5-3-1-2-4-6-8(20)1
    8-10-9(15(25)26)11(21)13(
    23)14(24)12(10)22/h9-14,2
    1-24H,1-7H2,(H,18,20)(H,2
    5,26)/t9-,10+,11+,12-,13-
    ,14-/m0/s1;
    BTDXZNFDEBZDRR-KTEZLCCFSA-N    		 C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCC
    CCCN=[N+]=[N-]; C(CCCC(=O)NC1C(C(C(C(C1O
    )O)O)O)C(=O)O)CCCN=[N+]=[N-]; C(CCCC(=O)
    N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1
    O)O)O)O)C(=O)O)CCCN=[N+]=[N-]; O[CH]1[CH
    ](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]
    =[N-])[CH]1O)C(O)=O; O[C@@H]1[C@@H](O)[C
    @H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[
    N-])[C@@H]1O)C(O)=O    		 (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
    25153
    J14
    CHEMBL1233717
    ZINC000040943289    		 6 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20-/m1/s1;
    PUOKPLCASUFBAN-YLJYHZDGSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)
    c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NC
    CNCCc3cccc(F)c3)c1; Cc1cc(nc(c1)N)C[C@@H
    ]2CNC[C@H]2NCCNCCc3cccc(c3)F; Cc1cc(nc(c
    1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    25154
    J15
    DB03235
    ZINC000058639010    		 3 C23 H37 N5 O9 InChI=1S/C23H37N5O9/c24-3
    -1-5-26-7-9-27(10-8-26)6-
    2-4-25-22(33)15-11-16(28(
    34)35)13-17(12-15)36-23-2
    1(32)20(31)19(30)18(14-29
    )37-23/h11-13,18-21,23,29
    -32H,1-10,14,24H2,(H,25,3
    3)/t18-,19+,20+,21-,23+/m
    1/s1;
    UEIGEWJJVQHIAX-MKQKURRLSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; [O-][N+](
    =O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCC
    CN2CCN(CCCN)CC2)c3; c1c(cc(cc1[N+](=O)[O
    -])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C
    O)O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; NCCCN1C
    CN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[
    CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1; NCC
    CN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O
    )CC1    		 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
    25155
    J18    		 2 C30 H33 F3 N2 O3 S InChI=1S/C30H33F3N2O3S/c1
    -20-8-7-9-24(21(20)2)22-1
    2-14-23(15-13-22)29-26-18
    -34(16-5-6-17-35(26)27(29
    )19-36)39(37,38)28-11-4-3
    -10-25(28)30(31,32)33/h3-
    4,7-15,26-27,29,36H,5-6,1
    6-19H2,1-2H3/t26-,27+,29-
    /m0/s1;
    OOPXWKPIZJCPGQ-GKRYNVPLSA-N    		 Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N
    4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)
    (F)F; Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN
    4C3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1cccc
    (c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@
    @H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1ccc
    c(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[C
    H]34)[S](=O)(=O)c5ccccc5C(F)(F)F; c5(c1c
    (c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4
    c(C(F)(F)F)cccc4)(=O)=O)cc5    		 [(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
    25156
    J19
    ZINC000017197783    		 1 C17 H13 Cl N2 O3 S InChI=1S/C17H13ClN2O3S/c1
    -23-14-8-10(6-7-13(14)21)
    9-15-16(22)20-17(24-15)19
    -12-5-3-2-4-11(12)18/h2-9
    ,21H,1H3,(H,19,20,22)/b15
    -9-;
    CEYSJUACBKYCKN-DHDCSXOGSA-N    		 COc1cc(ccc1O)C=C2SC(NC2=O)=Nc3ccccc3Cl;
    Clc3ccccc3\N=C1/S/C(C(=O)N1)=C\c2ccc(O)c
    (OC)c2; COc1cc(ccc1O)/C=C/2SC(NC/2=O)=Nc
    3ccccc3Cl; COc1cc(ccc1O)/C=C\2/C(=O)N/C(
    =N/c3ccccc3Cl)/S2; COc1cc(ccc1O)C=C2C(=O
    )NC(=Nc3ccccc3Cl)S2    		 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
    25157
    J1A
    CHEMBL1928284
    ZINC000082149829    		 1 C24 H32 N12 O4 S InChI=1S/C24H32N12O4S/c25
    -19-15-21(30-10-29-19)36(
    11-31-15)23-18(38)17(37)1
    4(40-23)9-41-13-1-4-35(5-
    2-13)6-3-27-7-12-8-28-20-
    16(32-12)22(39)34-24(26)3
    3-20/h8,10-11,13-14,17-18
    ,23,27,37-38H,1-7,9H2,(H2
    ,25,29,30)(H3,26,28,33,34
    ,39)/t14-,17-,18-,23-/m1/
    s1;
    KWIHONXLDHOYOZ-YMYXXHFHSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC
    C4C(C(C(O4)n5cnc6c5ncnc6N)O)O; NC1=Nc2nc
    c(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[
    C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; NC1
    =Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](
    O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; O=
    C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc
    3c(ncnc34)N)C(O)C5O)CC6)N; c1c(nc2c(n1)N
    =C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H](
    [C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O    		 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    25158
    J1B
    ZINC000098209033    		 1 C26 H38 N12 O4 S InChI=1S/C26H38N12O4S/c1-
    26(2)15(33-17-21(36-26)34
    -25(28)35-23(17)41)9-29-5
    -8-37-6-3-13(4-7-37)43-10
    -14-18(39)19(40)24(42-14)
    38-12-32-16-20(27)30-11-3
    1-22(16)38/h11-14,18-19,2
    4,29,39-40H,3-10H2,1-2H3,
    (H2,27,30,31)(H4,28,34,35
    ,36,41)/t14-,18-,19-,24-/
    m1/s1;
    SQZWJXDKQKNJEE-KYKAGHOCSA-N    		 CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[CH]4O[C
    H]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)N
    C(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)CNCCN6C
    CC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(
    C)C)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN
    3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1CN
    CCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H
    ]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N; CC1(
    C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC
    C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C    		 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    25159
    J1C
    CHEMBL1928285
    ZINC000073198734    		 1 C26 H36 N12 O5 S InChI=1S/C26H36N12O5S/c1-
    26(2)18(33-15-20(36-26)34
    -25(28)35-22(15)41)23(42)
    29-5-8-37-6-3-12(4-7-37)4
    4-9-13-16(39)17(40)24(43-
    13)38-11-32-14-19(27)30-1
    0-31-21(14)38/h10-13,16-1
    7,24,39-40H,3-9H2,1-2H3,(
    H,29,42)(H2,27,30,31)(H4,
    28,34,35,36,41)/t13-,16-,
    17-,24-/m1/s1;
    LXHMIPYFQUZUMS-FUKGTJLDSA-N    		 CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[CH]
    4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(
    =O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N
    )C(=O)NCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5
    ncnc6N)O)O)C; CC1(C(=NC2=C(N1)N=C(NC2=O)
    N)C(=O)NCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]
    ([C@@H](O4)n5cnc6c5ncnc6N)O)O)C; CC1(C)N
    C2=C(N=C1C(=O)NCCN3CCC(CC3)SC[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O
    )NC(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)C(=O)
    NCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
    )CC6)(C)C)N    		 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    25160
    J1D
    CHEMBL2046607
    ZINC000084758446    		 2 C23 H30 N12 O8 S InChI=1S/C23H30N12O8S/c1-
    23(2)15(31-12-17(34-23)32
    -22(25)33-19(12)39)20(40)
    27-5-10(36)26-3-4-44(41,4
    2)6-9-13(37)14(38)21(43-9
    )35-8-30-11-16(24)28-7-29
    -18(11)35/h7-9,13-14,21,3
    7-38H,3-6H2,1-2H3,(H,26,3
    6)(H,27,40)(H2,24,28,29)(
    H4,25,32,33,34,39)/t9-,13
    -,14-,21-/m1/s1;
    QCWCABDSXQYDST-GWKRVTOESA-N    		 CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=
    O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc
    nc45)C(=O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C(
    NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C
    (O3)n4cnc5c4ncnc5N)O)O)C; CC1(C)NC2=C(N=
    C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H
    ]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O
    )NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C
    (=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C; O=C2N
    C(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(
    =O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N    		 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
    25161
    J1E    		 2 C25 H26 F2 N6 O5 S InChI=1S/C25H26F2N6O5S/c2
    6-16-5-1-3-14(7-16)19-10-
    32(30-28-19)9-18(35)13-39
    -25-24(37)22(23(36)21(12-
    34)38-25)33-11-20(29-31-3
    3)15-4-2-6-17(27)8-15/h1-
    8,10-11,18,21-25,34-37H,9
    ,12-13H2/t18-,21+,22-,23-
    ,24+,25-/m0/s1;
    QSKQHLBUOMOHKU-BFBBIWCXSA-N    		 c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)
    CO)O)n4cc(nn4)c5cccc(c5)F)O)O; c1cc(cc(c
    1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H
    ]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5
    )F)O)O; OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc
    (nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n
    4cc(nn4)c5cccc(F)c5; OC[CH]1O[CH](SC[CH]
    (O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH
    ]1O)n4cc(nn4)c5cccc(F)c5    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
    25162
    J1F    		 1 C24 H32 N13 O10 P InChI=1S/C24H32N13O10P/c1
    -24(2)16(32-13-18(35-24)3
    3-23(26)34-20(13)42)21(43
    )28-4-11(39)36(8-48(44,45
    )46)5-10(38)27-3-9-14(40)
    15(41)22(47-9)37-7-31-12-
    17(25)29-6-30-19(12)37/h6
    -7,9,14-15,22,40-41H,3-5,
    8H2,1-2H3,(H,27,38)(H,28,
    43)(H2,25,29,30)(H2,44,45
    ,46)(H4,26,33,34,35,42)/t
    9-,14-,15-,22-/m1/s1;
    IHZBIHWJVSGIOO-MDNHXVGFSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)
    N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)
    CP(=O)(O)O)C; C(N(CC(NCC3C(C(C(n2cnc1c(n
    cnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4
    =C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O; CC1(C
    (=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(
    =O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5
    c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2=C(N
    =C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C
    @H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(
    O)=O)C(=O)NC(=N2)N; CC1(C)NC2=C(N=C1C(=O
    )NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH]
    3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC
    (=N2)N    		 ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid;
    5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
    25163
    J1G    		 1 C20 H19 F3 N2 O3 InChI=1S/C20H19F3N2O3/c21
    -15-9-14(10-16(22)17(15)2
    3)11-5-7-12(8-6-11)18(20(
    27)25-28)24-19(26)13-3-1-
    2-4-13/h5-10,13,18,28H,1-
    4H2,(H,24,26)(H,25,27)/t1
    8-/m1/s1;
    IJAKDBBGOMXMQH-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C3CCCC3; ONC(=O)[CH](NC(=O)C1CCCC1)c2
    ccc(cc2)c3cc(F)c(F)c(F)c3; ONC(=O)[C@H](
    NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c
    3; c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O
    )NO)NC(=O)C3CCCC3; N(C(c1ccc(cc1)c2cc(c(
    c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide
    25164
    J1H
    CHEMBL4453237    		 1 C44 H48 Cl N6 O7 S2 InChI=1S/C44H47ClN6O7S2/c
    1-51(2,30-43(52)53)27-22-
    36(31-59-38-9-4-3-5-10-38
    )46-41-21-20-39(28-42(41)
    50(55)56)60(57,58)47-44(5
    4)33-14-18-37(19-15-33)49
    -25-23-48(24-26-49)29-34-
    8-6-7-11-40(34)32-12-16-3
    5(45)17-13-32/h3-21,28,36
    ,46H,22-27,29-31H2,1-2H3,
    (H-,47,52,53,54)/p+1/t36-
    /m1/s1;
    RWBVZZCFXRVCAC-PSXMRANNSA-O    		 C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N
    +]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4
    CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C
    [N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]
    ([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CC
    N(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C[N
    +](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](
    =O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(C
    C4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O; C[N+](
    C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-]
    )S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5c
    cccc5c6ccc(cc6)Cl)CC(=O)O    		 [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
    25165
    J1I    		 2 C24 H35 N12 O8 P S InChI=1S/C24H35N12O8PS/c1
    -24(2)16(31-13-18(34-24)3
    2-23(26)33-20(13)39)21(40
    )27-3-4-35(10-45(41,42)43
    )5-6-46-7-11-14(37)15(38)
    22(44-11)36-9-30-12-17(25
    )28-8-29-19(12)36/h8-9,11
    ,14-15,22,37-38H,3-7,10H2
    ,1-2H3,(H,27,40)(H2,25,28
    ,29)(H2,41,42,43)(H4,26,3
    2,33,34,39)/t11-,14-,15-,
    22-/m1/s1;
    LNONYTMYGAJODO-HUYKWJOFSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CC
    SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4n
    cnc5N)O)O)CP(=O)(O)O)C; CC1(C(=NC2=C(N1)
    N=C(NC2=O)N)C(=O)NCCN(CCSCC3C(C(C(O3)n4c
    nc5c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2=
    C(N=C1C(=O)NCCN(CCSC[CH]3O[CH]([CH](O)[C
    H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)
    NC(=N2)N; CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC
    [C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)
    ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N; NC=1N
    C(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCS
    CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)=
    O    		 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine;
    (((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid
    25166
    J1J
    ZINC000263621290    		 1 C25 H30 N6 O4 InChI=1S/C25H30N6O4/c26-2
    5(27)29-12-6-2-5-11-28-24
    (35)20(13-16-7-3-1-4-8-16
    )31-23(34)17-9-10-19-18(1
    4-17)21(32)15-22(33)30-19
    /h1,3-4,7-10,14-15,20H,2,
    5-6,11-13H2,(H,28,35)(H,3
    1,34)(H4,26,27,29)(H2,30,
    32,33)/t20-/m0/s1;
    YNWDUXLTOPXBFU-FQEVSTJZSA-N    		 NC(N)=NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c
    2ccc3NC(=O)C=C(O)c3c2; O=C(NCCCCC/N=C(\N
    )N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3c
    cccc3; c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)N
    C(=O)c2ccc3c(c2)C(=CC(=O)N3)O; c1ccc(cc1
    )C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3
    c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCCNC(=O)[C
    @H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3
    c2    		 N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
    25167
    J1K    		 20 C10 H11 N O4 InChI=1S/C10H11NO4/c12-6-
    5-11-9(13)7-1-3-8(4-2-7)1
    0(14)15/h1-4,12H,5-6H2,(H
    ,11,13)(H,14,15);
    HGTVOBHNUAVYMK-UHFFFAOYSA-N    		 OCCNC(=O)c1ccc(cc1)C(O)=O; c1cc(ccc1C(=O
    )NCCO)C(=O)O    		 4-(2-hydroxyethylcarbamoyl)benzoic acid
    25168
    J1L
    CHEMBL4780649    		 1 C27 H36 N12 O9 S InChI=1S/C27H36N12O9S/c1-
    27(2)18(34-15-20(37-27)35
    -26(29)36-22(15)42)23(43)
    30-4-6-38-5-3-11(7-12(38)
    25(44)45)49(46,47)8-13-16
    (40)17(41)24(48-13)39-10-
    33-14-19(28)31-9-32-21(14
    )39/h9-13,16-17,24,40-41H
    ,3-8H2,1-2H3,(H,30,43)(H,
    44,45)(H2,28,31,32)(H4,29
    ,35,36,37,42)/t11-,12-,13
    -,16-,17-,24-/m1/s1;
    LIEKVCRXNQELKW-NERDUYAPSA-N    		 CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H
    ]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H](
    O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)
    N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN
    3CCC(CC3C(=O)O)S(=O)(=O)CC4C(C(C(O4)n5cn
    c6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1C(=O)N
    CCN3CC[CH](C[CH]3C(O)=O)[S](=O)(=O)C[CH]
    4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(
    =O)NC(=N2)N; C(O)(C4CC(S(CC1C(O)C(C(O1)n
    2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)(
    C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O; CC1(C(=N
    C2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[
    C@@H]3C(=O)O)S(=O)(=O)C[C@@H]4[C@H]([C@H
    ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C    		 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
    25169
    J1M    		 1 C24 H26 N2 O6 S InChI=1S/C24H26N2O6S/c1-2
    4(23(28)25-29,33(2,30)31)
    13-15-26-14-12-20(16-22(2
    6)27)19-8-10-21(11-9-19)3
    2-17-18-6-4-3-5-7-18/h3-1
    2,14,16,29H,13,15,17H2,1-
    2H3,(H,25,28)/t24-/m0/s1;
    QNBNKNVSGBGVPV-DEOSSOPVSA-N    		 C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc
    2)(C(=O)NO)[S](C)(=O)=O; C[C@](CCN1C=CC(
    =CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=
    O)(=O)C; C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc
    3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O; CC(CC
    N1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O
    )NO)S(=O)(=O)C; c1(ccc(cc1)OCc2ccccc2)C=
    3C=CN(CCC(C(NO)=O)(C)S(C)(=O)=O)C(C=3)=O    		 (2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    25170
    J1N    		 1 C17 H17 N3 O3 S InChI=1S/C17H17N3O3S/c1-2
    -12-13(10-6-4-3-5-7-10)14
    -15(18-9-19-16(14)24-12)2
    0-11(8-21)17(22)23/h3-7,9
    ,11,21H,2,8H2,1H3,(H,22,2
    3)(H,18,19,20)/t11-/m1/s1;
    GHVRRAAYQDILFM-LLVKDONJSA-N    		 CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3;
    CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc
    3; CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3cc
    ccc3    		 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
    25171
    J1O    		 4 C10 H20 N O8 P InChI=1S/C10H20NO8P/c1-10
    (2,6-19-20(16,17)18)8(14)
    9(15)11-5-3-4-7(12)13/h8,
    14H,3-6H2,1-2H3,(H,11,15)
    (H,12,13)(H2,16,17,18)/t8
    -/m0/s1;
    PLUYTYOYZMZCNI-QMMMGPOBSA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCCC(=O)O)
    O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC
    CC(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCCC(
    =O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)
    NCCCC(O)=O    		 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid
    25172
    J1Q
    CHEMBL4438456
    ZINC000138580052    		 1 C30 H39 N5 O2 InChI=1S/C30H39N5O2/c1-4-
    6-16-33(17-7-5-2)30(37)27
    -18-22(3)35(32-27)28-15-1
    1-10-14-26(28)29(36)34-21
    -24-13-9-8-12-23(24)19-25
    (34)20-31/h8-15,18,25H,4-
    7,16-17,19-21,31H2,1-3H3/
    t25-/m0/s1;
    CLINUOVVDXSAST-VWLOTQADSA-N    		 CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O
    )N3Cc4ccccc4C[CH]3CN; CCCCN(CCCC)C(=O)c1
    cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C;
    CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)
    N3Cc4ccccc4C[C@H]3CN)C; CCCCN(CCCC)C(=O)
    c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@
    H]3CN    		 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide
    25173
    J1R    		 4 C33 H37 Co N4 O4 InChI=1S/C33H38N4O4.Co/c1
    -16-20(5)32(7)33(8)21(6)1
    7(2)27(37-33)14-25-19(4)2
    3(10-12-31(40)41)29(35-25
    )15-28-22(9-11-30(38)39)1
    8(3)24(34-28)13-26(16)36-
    32;/h13-15H,9-12H2,1-8H3,
    (H3,34,35,36,37,38,39,40,
    41);/q;+2/p-1/t32-,33-;/m
    1./s1;
    DBXMOQHUTDEXAY-ZNBLAKOKSA-M    		 CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    ]28C)C)C(=C4C)CCC(O)=O; CC1=C(C)[C@@]2(C
    )N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=
    c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C
    )CCC(O)=O; CC1=C([C@@]2([C@]3(C(=C(C4=[N
    ]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C
    (=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
    ; CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1
    C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C
    (=C7C)CCC(=O)O)C)C)C)C)C    		 (1R,19R) cobalt tetradehydrocorrin
    25174
    J1S    		 4 C33 H37 Co N4 O4 InChI=1S/C33H38N4O4.Co/c1
    -16-20(5)32(7)33(8)21(6)1
    7(2)27(37-33)14-25-19(4)2
    3(10-12-31(40)41)29(35-25
    )15-28-22(9-11-30(38)39)1
    8(3)24(34-28)13-26(16)36-
    32;/h13-15H,9-12H2,1-8H3,
    (H3,34,35,36,37,38,39,40,
    41);/q;+2/p-1/t32-,33-;/m
    0./s1;
    DBXMOQHUTDEXAY-MLGYITDRSA-M    		 CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    ]28C)C)C(=C4C)CCC(O)=O; CC1=C([C@]2([C@@
    ]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC
    8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=
    O)O)C)C)C)C)C; CC1=C(C2(C3(C(=C(C4=[N]3[
    Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C
    8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C; C
    C1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    @@]28C)C)C(=C4C)CCC(O)=O    		 (1S,19S) cobalt tetradehydrocorrin
    25175
    J1T    		 1 C48 H51 F3 N4 O9 S3 InChI=1S/C48H51F3N4O9S3/c
    1-61-43-29-45-44(63-32-64
    -45)28-40(43)41(30-55-20-
    5-6-21-55)35-13-9-33(10-1
    4-35)34-11-15-36(16-12-34
    )47(56)53-67(59,60)39-17-
    18-42(46(27-39)66(57,58)4
    8(49,50)51)52-37(19-22-54
    -23-25-62-26-24-54)31-65-
    38-7-3-2-4-8-38/h2-4,7-18
    ,27-29,37,41,52H,5-6,19-2
    6,30-32H2,1H3,(H,53,56)/t
    37-,41-/m1/s1;
    VYXUKAAOZUKPPQ-GXJHCLHJSA-N    		 COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)
    c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](
    CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(
    F)(F)F; COc1cc2OCOc2cc1[CH](CN3CCCC3)c4c
    cc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(
    N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)
    (=O)C(F)(F)F; COc1cc2c(cc1C(CN3CCCC3)c4c
    cc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(
    c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8c
    cccc8)OCO2; COc1cc2c(cc1[C@H](CN3CCCC3)c
    4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(
    c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7
    )CSc8ccccc8)OCO2    		 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
    25176
    J1V    		 13 C21 H21 F3 N2 O3 InChI=1S/C21H21F3N2O3/c22
    -16-10-15(11-17(23)18(16)
    24)12-6-8-13(9-7-12)19(21
    (28)26-29)25-20(27)14-4-2
    -1-3-5-14/h6-11,14,19,29H
    ,1-5H2,(H,25,27)(H,26,28)
    /t19-/m1/s1;
    FVWBWBSCYLNPGK-LJQANCHMSA-N    		 ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3c
    c(F)c(F)c(F)c3; ONC(=O)[C@H](NC(=O)C1CCC
    CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3; C1C(CCC
    C1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O
    )NO)=O; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=
    O)NO)NC(=O)C3CCCCC3; c1cc(ccc1c2cc(c(c(c
    2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
    25177
    J1W
    ZINC000014278029    		 5 C16 H31 Br O2 InChI=1S/C16H31BrO2/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15(17)16(18)19/h15H,2
    -14H2,1H3,(H,18,19)/t15-/
    m1/s1;
    DPRAYRYQQAXQPE-OAHLLOKOSA-N    		 CCCCCCCCCCCCCCC(C(=O)O)Br; CCCCCCCCCCCCC
    C[C@@H](Br)C(O)=O; CCCCCCCCCCCCCC[C@H](C
    (=O)O)Br; CCCCCCCCCCCCCC[CH](Br)C(O)=O    		 2-Bromopalmitic acid
    25178
    J1X    		 9 C18 H12 F3 N7 O InChI=1S/C18H12F3N7O/c19-
    18(20,21)13-7-12(9-15(10-
    13)28-6-2-5-22-28)17(29)2
    3-14-4-1-3-11(8-14)16-24-
    26-27-25-16/h1-10H,(H,23,
    29)(H,24,25,26,27);
    ZMYXPNSTNVZUGF-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH
    ]nnn3)n4cccn4; C(=O)(c1cc(C(F)(F)F)cc(c1
    )n2cccn2)Nc3cccc(c3)c4nnnn4; c1cc(cc(c1)
    NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]
    nnn4    		 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
    25179
    J1Z
    ZINC000000165492    		 1 C6 H4 S2 InChI=1S/C6H4S2/c1-3-7-6-
    2-4-8-5(1)6/h1-4H;
    VJYJJHQEVLEOFL-UHFFFAOYSA-N    		 c1csc2c1scc2; s1ccc2sccc12 thieno[3,2-b]thiophene
    25180
    J20
    CHEMBL4460827
    ZINC000209463878    		 2 C36 H26 O5 InChI=1S/C36H26O5/c1-40-2
    9-14-7-25(8-15-29)36(26-9
    -16-30(41-2)17-10-26)34-2
    1-28(39)13-20-32(34)33-19
    -6-24(22-37)31(35(33)36)1
    8-5-23-3-11-27(38)12-4-23
    /h3-4,6-17,19-22,38-39H,1
    -2H3;
    UTTATNZIWSODLT-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O
    )C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC; COc1ccc(
    cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O
    )c(C#Cc6ccc(O)cc6)c25    		 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde
    25181
    J21
    CHEMBL3309676
    ZINC000098209034    		 1 C23 H31 Br N4 O10 InChI=1S/C23H31BrN4O10/c1
    -13(29)25-10-11-38-18-12-
    14(24)5-6-15(18)20(32)26-
    9-3-2-4-16(21(33)34)27-23
    (37)28-17(22(35)36)7-8-19
    (30)31/h5-6,12,16-17H,2-4
    ,7-11H2,1H3,(H,25,29)(H,2
    6,32)(H,30,31)(H,33,34)(H
    ,35,36)(H2,27,28,37)/t16-
    ,17-/m0/s1;
    GEZLVAJRFLXCLD-IRXDYDNUSA-N    		 CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC(
    =O)N[CH](CCC(O)=O)C(O)=O)C(O)=O; CC(=O)N
    CCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=
    O)N[C@@H](CCC(=O)O)C(=O)O)Br; CC(=O)NCCO
    c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC
    (=O)O)C(=O)O)Br; CC(=O)NCCOc1cc(Br)ccc1C
    (=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(
    O)=O)C(O)=O; O=C(c1c(OCCNC(=O)C)cc(Br)cc
    1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O    		 N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
    25182
    J22    		 4 C27 H34 N4 O3 S InChI=1S/C27H34N4O3S/c1-1
    9-7-6-8-23(20(19)2)21-9-1
    1-22(12-10-21)26-24-17-30
    (14-4-5-15-31(24)25(26)18
    -32)35(33,34)27-28-13-16-
    29(27)3/h6-13,16,24-26,32
    H,4-5,14-15,17-18H2,1-3H3
    /t24-,25+,26-/m0/s1;
    OJXBQVFJQWLDCX-NXCFDTQHSA-N    		 Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CC
    CCN4[C@@H]3CO)S(=O)(=O)c5nccn5C; Cc1cccc
    (c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=
    O)c5nccn5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[
    CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c
    5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)
    [C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C;
    c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)c
    cc3)C)cc4)(=O)=O)nccn5C    		 {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
    25183
    J24
    CHEMBL1377095
    ZINC000019593719    		 1 C22 H23 N O5 InChI=1S/C22H23NO5/c1-2-2
    7-22(25)20-19-16(14-23-10
    -12-26-13-11-23)17(24)8-9
    -18(19)28-21(20)15-6-4-3-
    5-7-15/h3-9,24H,2,10-14H2
    ,1H3;
    OGXGATRCXHSTEV-UHFFFAOYSA-N    		 O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCO
    CC4; CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c1
    2)c4ccccc4; CCOC(=O)c1c2c(ccc(c2CN3CCOCC
    3)O)oc1c4ccccc4    		 ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
    25184
    J25
    CHEMBL1922946
    ZINC000022673120    		 4 C19 H22 N2 O5 S2 InChI=1S/C19H22N2O5S2/c1-
    3-25-18(23)16-13-7-8-21(1
    9(24)26-4-2)11-14(13)28-1
    7(16)20-15(22)10-12-6-5-9
    -27-12/h5-6,9H,3-4,7-8,10
    -11H2,1-2H3,(H,20,22);
    ZDMGIZFQKKDWAO-UHFFFAOYSA-N    		 CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C
    (=O)OCC; O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OC
    C)NC(=O)Cc3sccc3; CCOC(=O)N1CCc2c(C1)sc(
    NC(=O)Cc3sccc3)c2C(=O)OCC    		 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
    25185
    J26
    CHEMBL5279012    		 2 C26 H30 N4 O3 InChI=1S/C26H30N4O3/c1-15
    -22-20(12-26(2,3)13-21(22
    )31)29-23(15)25(33)30-19(
    11-8-16-4-5-16)24(32)28-1
    8-9-6-17(14-27)7-10-18/h6
    -7,9-10,16,19,29H,4-5,8,1
    1-13H2,1-3H3,(H,28,32)(H,
    30,33)/t19-/m0/s1;
    OWORSODZTADOQX-IBGZPJMESA-N    		 Cc1c2c([nH]c1C(=O)NC(CCC3CC3)C(=O)Nc4ccc
    (cc4)C#N)CC(CC2=O)(C)C; Cc1c([nH]c2CC(C)
    (C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)N
    c4ccc(cc4)C#N; Cc1c([nH]c2CC(C)(C)CC(=O)
    c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C
    #N; Cc1c2c([nH]c1C(=O)N[C@@H](CCC3CC3)C(
    =O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C    		 N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide
    25186
    J27    		 3 C14 H14 Cl F N InChI=1S/C14H13ClFN/c1-9-
    6-11(16)3-5-12(9)13-4-2-1
    0(8-17)7-14(13)15/h2-7H,8
    ,17H2,1H3/p+1;
    NTGIJTSMASUCKW-UHFFFAOYSA-O    		 Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F; Cc1cc(F
    )ccc1c2ccc(C[NH3+])cc2Cl    		 [3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
    25187
    J28
    CHEMBL1615026
    ZINC000064746682    		 1 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-8
    -4-10(3)15(23(20,21)22)7-
    12(8)17-18-13-5-9(2)14(19
    )6-11(13)16/h4-7,19H,16H2
    ,1-3H3,(H,20,21,22)/b18-1
    7+;
    UUECJWRVDTUDCB-ISLYRVAYSA-N    		 Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)
    cc1O; Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O
    )(=O)O)C; O=S(=O)(O)c2cc(/N=N/c1cc(c(O)c
    c1N)C)c(cc2C)C; Cc1cc(c(cc1/N=N/c2cc(c(c
    c2N)O)C)S(=O)(=O)O)C    		 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
    25188
    J29    		 1 C27 H33 N9 O2 S2 InChI=1S/C27H33N9O2S2/c1-
    4-9-36(27-31-21(17-39-27)
    26-32-23(28)15-24(29)33-2
    6)22-14-19(6-5-18(22)2)20
    -7-8-25(30-16-20)40(37,38
    )35-12-10-34(3)11-13-35/h
    5-8,14-17H,4,9-13H2,1-3H3
    ,(H4,28,29,32,33);
    WXVZNWFMZFRCCK-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN
    (CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1s
    cc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc
    4)[S](=O)(=O)N5CCN(C)CC5    		 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    25189
    J2A    		 4 C20 H24 N10 O11 P2 S2 InChI=1S/C20H24N10O11P2S2
    /c21-14-8-15(24-3-23-14)2
    9(4-25-8)18-11(32)12-7(39
    -18)2-37-43(35,45)41-13-1
    0(31)6(1-36-42(34,44)40-1
    2)38-19(13)30-5-26-9-16(3
    0)27-20(22)28-17(9)33/h3-
    7,10-13,18-19,31-32H,1-2H
    2,(H,34,44)(H,35,45)(H2,2
    1,23,24)(H3,22,27,28,33)/
    t6-,7-,10-,11-,12-,13-,18
    -,19-,42+,43-/m1/s1;
    NVOTUSOAWRDABP-JRZJYRHUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)S)OC5n6cnc7c6NC(=NC7=O)N)
    O)S)O)N; C54C(COP(OC1C(O)C(OC1n3c2c(C(N=
    C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)
    n6c7c(nc6)c(ncn7)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C
    @@H]5[C@@H]([C@@H](CO[P@@](=O)(O4)S)O[C@
    H]5n6cnc7c6NC(=NC7=O)N)O)S)O)N; NC1=NC(=
    O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C
    @H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O
    )O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1;
    NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](S)(=O)
    O[CH]5[CH](O)[CH](O[CH]5CO[P](S)(=O)O[CH
    ]3[CH]4O)n6cnc7c(N)ncnc67)c2N1    		 (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione;
    nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
    25190
    J2B    		 2 C20 H28 N10 O12 P2 S2 InChI=1S/C20H28N10O12P2S2
    /c21-14-9-15(24-4-23-14)2
    9(5-25-9)18(35)12(33)7(41
    -43(36,37)45)1-2-39-44(38
    ,46)42-13-11(32)8(3-31)40
    -19(13)30-6-26-10-16(30)2
    7-20(22)28-17(10)34/h4-8,
    11-13,18-19,31-33,35H,1-3
    H2,(H,38,46)(H2,21,23,24)
    (H2,36,37,45)(H3,22,27,28
    ,34)/t7-,8-,11-,12-,13-,1
    8-,19-,44+/m1/s1;
    WDMUGQSSXDUMIY-MHPWAGLLSA-N    		 C3(C(C(n2c1c(C(N=C(N1)N)=O)nc2)OC3CO)OP(
    OCCC(C(C(n5c4c(c(ncn4)N)nc5)O)O)OP(=O)(O
    )S)(=O)S)O; c1nc(c2c(n1)n(cn2)C(C(C(CCOP
    (=O)(OC3C(C(OC3n4cnc5c4NC(=NC5=O)N)CO)O)
    S)OP(=O)(O)S)O)O)N; NC1=NC(=O)c2ncn([CH]
    3O[CH](CO)[CH](O)[CH]3O[P](S)(=O)OCC[CH]
    (O[P](O)(S)=O)[CH](O)[CH](O)n4cnc5c(N)nc
    nc45)c2N1; NC1=NC(=O)c2ncn([C@@H]3O[C@H]
    (CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H]
    (O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c(
    N)ncnc45)c2N1; c1nc(c2c(n1)n(cn2)[C@@H](
    [C@@H]([C@@H](CCO[P@@](=O)(O[C@@H]3[C@@H
    ]([C@H](O[C@H]3n4cnc5c4NC(=NC5=O)N)CO)O)
    S)OP(=O)(O)S)O)O)N    		 O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate;
    cleaved nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
    25191
    J2C
    CHEMBL5079660    		 1 C14 H17 Cl N2 O3 S InChI=1S/C14H17ClN2O3S/c1
    5-8-12(18)16-5-3-14(4-6-1
    6)17(13(19)10-21-14)9-11-
    2-1-7-20-11/h1-2,7H,3-6,8
    -10H2;
    JVOXTZLPLJUOKX-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3; c1
    cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl    		 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
    25192
    J2D    		 1 C20 H19 F3 N2 O4 InChI=1S/C20H19F3N2O4/c21
    -15-9-14(10-16(22)17(15)2
    3)11-1-3-12(4-2-11)18(20(
    27)25-28)24-19(26)13-5-7-
    29-8-6-13/h1-4,9-10,13,18
    ,28H,5-8H2,(H,24,26)(H,25
    ,27)/t18-/m1/s1;
    SOMYBVSBTBMMNM-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C3CCOCC3; ONC(=O)[CH](NC(=O)C1CCOCC1)
    c2ccc(cc2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2
    cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CC
    OCC3; ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc(
    cc2)c3cc(F)c(F)c(F)c3; C1COCCC1C(=O)NC(C
    (=O)NO)c2ccc(cc2)c3cc(F)c(c(c3)F)F    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide
    25193
    J2E
    CHEMBL2171660
    ZINC000095554250    		 5 C24 H34 N2 O3 InChI=1S/C24H34N2O3/c1-24
    (2)22(25-26(23(24)27)18-1
    0-6-4-5-7-11-18)17-14-15-
    20(28-3)21(16-17)29-19-12
    -8-9-13-19/h14-16,18-19H,
    4-13H2,1-3H3;
    MDEBQDIFTFRECC-UHFFFAOYSA-N    		 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4C
    CCC4)OC)C; COc1ccc(cc1OC2CCCC2)C3=NN(C4C
    CCCCC4)C(=O)C3(C)C    		 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
    25194
    J2F
    ZINC000050888574    		 2 C16 H16 N2 O5 InChI=1S/C16H16N2O5/c17-1
    4(16(19)20)9-11-5-7-13(8-
    6-11)23-10-12-3-1-2-4-15(
    12)18(21)22/h1-8,14H,9-10
    ,17H2,(H,19,20)/t14-/m0/s
    1;
    NLFOHNAFILVHGM-AWEZNQCLSA-N    		 c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](
    =O)[O-]; c1ccc(c(c1)COc2ccc(cc2)C[C@@H](
    C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1ccc(OCc2
    ccccc2[N+]([O-])=O)cc1)C(O)=O; N[C@@H](C
    c1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O    		 (2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
    25195
    J2G
    CHEMBL3559780
    ZINC000472202239    		 2 C20 H21 F3 N2 O5 S InChI=1S/C20H21F3N2O5S/c1
    -30-17-8-5-13(19(26)27)11
    -18(17)31(28,29)24-15-7-6
    -14(20(21,22)23)12-16(15)
    25-9-3-2-4-10-25/h5-8,11-
    12,24H,2-4,9-10H2,1H3,(H,
    26,27);
    BGLAMEXMBJAJBI-UHFFFAOYSA-N    		 COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCC
    C3)(=O)=O)C(O)=O; COc1ccc(cc1[S](=O)(=O)
    Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O; COc1
    ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(
    F)F)C(=O)O    		 4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
    25196
    J2H
    CHEMBL2043005
    ZINC000084652045    		 1 C30 H28 N6 O2 InChI=1S/C30H28N6O2/c1-22
    -7-5-16-31-26(22)21-34-19
    -14-30(15-20-34)27(37)35(
    29(38)36(30)28-32-17-6-18
    -33-28)25-12-10-24(11-13-
    25)23-8-3-2-4-9-23/h2-13,
    16-18H,14-15,19-21H2,1H3;
    FIMHRJKSKVXMEB-UHFFFAOYSA-N    		 Cc1cccnc1CN2CCC3(CC2)C(=O)N(C(=O)N3c4ncc
    cn4)c5ccc(cc5)c6ccccc6; Cc1cccnc1CN2CCC3
    (CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6
    ncccn6    		 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
    25197
    J2I
    CHEMBL1615027
    ZINC000064746684    		 2 C23 H24 F2 N8 O2 InChI=1S/C23H24F2N8O2/c1-
    14-10-20(29-28-14)26-22-1
    9-4-3-5-33(19)30-23(27-22
    )32-8-6-31(7-9-32)21(34)1
    3-16-17(24)11-15(35-2)12-
    18(16)25/h3-5,10-12H,6-9,
    13H2,1-2H3,(H2,26,27,28,2
    9,30);
    CFXACTJFCDMPJK-UHFFFAOYSA-N    		 Cc1cc([nH]n1)Nc2c3cccn3nc(n2)N4CCN(CC4)C
    (=O)Cc5c(cc(cc5F)OC)F; COc1cc(F)c(CC(=O)
    N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3)
    c(F)c1; Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc
    (Nc2cc(nn2)C)c4cccn4n3)CC5    		 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
    25198
    J2J
    ZINC000004096290    		 2 C17 H18 N5 O10 P InChI=1S/C17H18N5O10P/c18
    -14-10-15(20-5-19-14)22(6
    -21-10)16-13(26)12(25)9(3
    1-16)4-30-33(28,29)32-17(
    27)7-2-1-3-8(23)11(7)24/h
    1-3,5-6,9,12-13,16,23-26H
    ,4H2,(H,28,29)(H2,18,19,2
    0)/t9-,12-,13-,16-/m1/s1;
    ULPVJDOMCRTJSN-RVXWVPLUSA-N    		 c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OCC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O
    )c4O)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O
    )[CH](O)[CH]3O; c2nc1n(cnc1c(n2)N)C3OC(C
    (C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O    		 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
    25199
    J2L    		 4 C18 H25 N7 O2 S InChI=1S/C18H25N7O2S/c1-1
    2-13(2)25-17(19-12)15(28(
    4,26)27)11-14(21-25)7-8-1
    6-20-18(22-23(16)3)24-9-5
    -6-10-24/h11H,5-10H2,1-4H
    3;
    WXWZEOMYBKHZCL-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)
    S(=O)(=O)C)C; Cn1nc(nc1CCc2cc(c3nc(C)c(C
    )n3n2)[S](C)(=O)=O)N4CCCC4; Cn1nc(nc1CCc
    1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1    		 (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine
    25200
    J2M    		 1 C19 H16 F N5 O2 InChI=1S/C19H16FN5O2/c1-1
    0(26)24-15-8-11(4-6-21-15
    )18-16(12-2-3-14(20)23-9-
    12)17-13(25-18)5-7-22-19(
    17)27/h2-4,6,8-9,25H,5,7H
    2,1H3,(H,22,27)(H,21,24,2
    6);
    TVFRIMALFOJAAL-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c
    4ccc(nc4)F; CC(=O)Nc1cc(ccn1)c2[nH]c3CCN
    C(=O)c3c2c4ccc(F)nc4; N1CCc4c(C1=O)c(c2c
    nc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4    		 N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
    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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