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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.
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  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29001
    IWE
    CHEMBL1097235
    DB08961
    ZINC000005843546    		 3 C12 H11 Cl N6 O2 S2 InChI=1S/C12H11ClN6O2S2/c
    13-9-5-10(15-6-7-2-1-3-22
    -7)8(12-16-18-19-17-12)4-
    11(9)23(14,20)21/h1-5,15H
    ,6H2,(H2,14,20,21)(H,16,1
    7,18,19);
    HMEDEBAJARCKCT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH
    ]nnn3; c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S
    (=O)(=O)N)Cl    		 Azosemide;
    2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
    29002
    IWF
    CHEMBL5542981    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)7-9-5-3-4-6-1
    0(9)21-2/h3-6,8H,7H2,1-2H
    3,(H,16,18,19);
    LRWSDRDVQLGOLD-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3OC; CNc1
    nc(Cl)nc2n(Cc3ccccc3OC)cnc12    		 2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
    29003
    IWG
    ZINC000001388232    		 4 C12 H7 Cl N2 O S InChI=1S/C12H7ClN2OS/c13-
    10-5-6-11(16-12-7-14-15-1
    7-12)9-4-2-1-3-8(9)10/h1-
    7H;
    MXBFWTAMROYSLZ-UHFFFAOYSA-N    		 Clc1ccc(Oc2cnns2)c2ccccc21; c1ccc2c(c1)c
    (ccc2Cl)Oc3cnns3; Clc1ccc(Oc2snnc2)c3ccc
    cc13    		 5-[(4-chloronaphthalen-1-yl)oxy]-1,2,3-thiadiazole
    29004
    IWH
    ZINC000058649616    		 8 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c1-10
    -3-4-12(11(2)7-10)8-17-9-
    13(15(16)19)5-6-14(17)18/
    h3-7,9H,8H2,1-2H3,(H2,16,
    19);
    TUJVPUNUHQIBSM-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N; O=C
    (C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N; Cc1c
    cc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1    		 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
    29005
    IWI
    ZINC000036220696    		 1 C11 H8 Cl N O2 S InChI=1S/C11H8ClNO2S/c12-
    8-3-1-2-7(4-8)5-10-13-9(6
    -16-10)11(14)15/h1-4,6H,5
    H2,(H,14,15);
    ZBNUTHSDOUCIJZ-UHFFFAOYSA-N    		 OC(=O)c1csc(Cc2cccc(Cl)c2)n1; O=C(O)c1cs
    c(Cc2cc(Cl)ccc2)n1; c1cc(cc(c1)Cl)Cc2nc(
    cs2)C(=O)O    		 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
    29006
    IWJ    		 46 C40 H56 O4 InChI=1S/C40H56O4/c1-28(1
    7-13-18-30(3)21-22-36-32(
    5)23-34(41)25-38(36,7)8)1
    5-11-12-16-29(2)19-14-20-
    31(4)37(43)27-40(44)33(6)
    24-35(42)26-39(40,9)10/h1
    1-23,34-36,41-42,44H,6,24
    -27H2,1-5,7-10H3/b12-11+,
    17-13+,19-14+,22-21+,28-1
    5+,29-16+,30-18+,31-20+/t
    34-,35+,36-,40+/m0/s1;
    WOJYJHBMWRNRJG-ITGJSFTBSA-N    		 CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]1
    (O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=
    C\[C@H]2C(=C[C@H](O)CC2(C)C)C; CC1=CC(CC
    (C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)
    CC2(C(=C)CC(CC2(C)C)O)O)C)C)(C)C)O; CC1=
    C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/
    C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]2(C(=C)C[C
    @H](CC2(C)C)O)O)/C)/C)(C)C)O; CC(=CC=CC=
    C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)C
    C1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C
    )C)C    		 (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one;
    Prasinoxanthin
    29007
    IWK    		 4 C18 H21 N9 O3 InChI=1S/C18H21N9O3/c1-24
    -15(12(10-20-24)17(29)25-
    3-2-4-25)16(28)21-13-9-14
    -22-18(23-27(14)11-19-13)
    26-5-7-30-8-6-26/h9-11H,2
    -8H2,1H3,(H,21,28);
    ULXMRVJZCZWQMM-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4
    cn3)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=O)
    Nc3cc4nc(nn4cn3)N5CCOCC5; O=C(N1CCC1)c1c
    nn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    29008
    IWL    		 6 O35 W11 InChI=1S/18H2O.17O.11W/h1
    8*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;/q;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;3*+1
    ;6*+2;+3/p-18;
    CUINPWXZLQHQKU-UHFFFAOYSA-A    		 [O][W]1(O[W]2(O1[W]345(O2[W]678(O391[W]2
    (O4)(O6[W]34(O2[W]9269O73[W]3(O4)(O2[W]2
    (O3)(O63[W]1(O5)(O8)(O[W]3(O2)(O9)([O])[
    O])[O])([O])[O])([O])[O])([O])[O])([O])[
    O])[O])[O])([O])([O])[O])[O]; O.O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O.[W]O[W]1O[W]23
    (O1)O[W]4O[W]56O[W]78O[W]9(O7)O[W]%10%11
    O[W]%12(O[W]%13(O5)[O]24[W](O%10)([O]9%1
    1%12)[O]68%13)O3    		 W11-O35 cluster
    29009
    IWM
    CHEMBL5550035    		 2 C14 H12 Cl F2 N5 InChI=1S/C14H12ClF2N5/c1-
    18-12-10-13(21-14(15)20-1
    2)22(7-19-10)6-8-4-2-3-5-
    9(8)11(16)17/h2-5,7,11H,6
    H2,1H3,(H,18,20,21);
    UPDPTTNKFIABQT-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12; CNc
    1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3C(F)F    		 9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
    29010
    IWN    		 4 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-24
    -17(14(11-20-24)12-27-2)1
    9(26)21-15-8-9-25-16(10-1
    5)22-18(23-25)13-6-4-3-5-
    7-13/h3-11H,12H2,1-2H3,(H
    ,21,26);
    XEUXRKFQXNOHIM-UHFFFAOYSA-N    		 Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4
    ccccc4; COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c
    2)c4ccccc4; COCc1cnn(C)c1C(=O)Nc1ccn2nc(
    nc2c1)c1ccccc1    		 4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    29011
    IWO    		 6 O26 W8 InChI=1S/15H2O.11O.8W/h15
    *1H2;;;;;;;;;;;;;;;;;;;/q
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;2*+1;5*+2;+3/p-15;
    WWOBTXKAMYMDNS-UHFFFAOYSA-A    		 [O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]
    89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O
    ])[O])([O])[O])[O])([O])[O])([O])([O])[O
    ])[O])([O])[O])[O]; O.O.O.O.O.O.O.O.O.O.
    O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6
    (O[W]7O[W]18O[W][O]678)(O3)O5    		 W8-O26 cluster
    29012
    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
    29013
    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
    29014
    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
    29015
    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
    29016
    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
    29017
    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
    29018
    IWV
    CHEMBL5518076    		 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
    29019
    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
    29020
    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
    29021
    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
    29022
    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
    29023
    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
    29024
    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
    29025
    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
    29026
    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
    29027
    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
    29028
    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
    29029
    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
    29030
    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
    29031
    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
    29032
    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
    29033
    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
    29034
    IXB
    ZINC000177478899    		 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
    29035
    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
    29036
    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
    29037
    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
    29038
    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
    29039
    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
    29040
    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
    29041
    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
    29042
    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
    29043
    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
    29044
    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
    29045
    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
    29046
    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
    29047
    IXO
    CHEMBL3121473    		 12 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
    29048
    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
    29049
    IXQ
    CHEMBL5399262    		 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
    29050
    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
    29051
    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
    29052
    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
    29053
    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
    29054
    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
    29055
    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
    29056
    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
    29057
    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
    29058
    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
    29059
    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
    29060
    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
    29061
    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
    29062
    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
    29063
    IY4    		 2 C16 H16 N4 O4 S InChI=1S/C16H16N4O4S/c1-9
    (13(21)19-10(2)16(23)24-3
    )18-14(22)12-8-25-15(20-1
    2)11-5-4-6-17-7-11/h4-8,1
    0H,1H2,2-3H3,(H,18,22)(H,
    19,21)/t10-/m1/s1;
    RVPKOYWAKLWTTB-SNVBAGLBSA-N    		 COC(=O)[CH](C)NC(=O)C(=C)NC(=O)c1csc(n1)
    c2cccnc2; O=C(OC)C(C)NC(=O)C(=C)NC(=O)c1
    csc(n1)c1cnccc1; C[C@H](C(=O)OC)NC(=O)C(
    =C)NC(=O)c1csc(n1)c2cccnc2; COC(=O)[C@@H
    ](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2;
    CC(C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2c
    ccnc2    		 methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate
    29064
    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
    29065
    IY6
    CHEMBL6043045    		 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
    29066
    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
    29067
    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
    29068
    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
    29069
    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
    29070
    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
    29071
    IYC
    CHEMBL5095061
    DB18918    		 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
    29072
    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
    29073
    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
    29074
    IYF
    CHEMBL4522365    		 2 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
    29075
    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
    29076
    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
    29077
    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
    29078
    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
    29079
    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
    29080
    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
    29081
    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
    29082
    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
    29083
    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
    29084
    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
    29085
    IYQ
    CHEMBL5562754    		 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
    29086
    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
    29087
    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
    29088
    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
    29089
    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
    29090
    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
    29091
    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
    29092
    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
    29093
    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
    29094
    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
    29095
    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
    29096
    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
    29097
    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
    29098
    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
    29099
    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
    29100
    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
    29101
    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
    29102
    IZ8
    CHEMBL1015
    ZINC000098052857    		 6 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
    29103
    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
    29104
    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
    29105
    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
    29106
    IZC
    ZINC000100077427    		 4 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
    29107
    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
    29108
    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
    29109
    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
    29110
    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
    29111
    IZH
    CHEMBL4114487    		 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
    29112
    IZJ
    CHEMBL5527841    		 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
    29113
    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
    29114
    IZL    		 23 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
    29115
    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
    29116
    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
    29117
    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
    29118
    IZP
    CHEMBL427526
    ZINC000000113398    		 6 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
    29119
    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
    29120
    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
    29121
    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
    29122
    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
    29123
    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
    29124
    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
    29125
    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
    29126
    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
    29127
    IZY
    ZINC000030725012    		 2 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    		 Dolichol monophosphate beta-D-Mannose;
    [(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
    29128
    IZZ
    CHEMBL1233713
    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
    29129
    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
    29130
    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
    29131
    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
    29132
    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
    29133
    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
    29134
    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
    29135
    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
    29136
    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
    29137
    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
    29138
    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
    29139
    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
    29140
    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
    29141
    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
    29142
    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
    29143
    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
    29144
    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
    29145
    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
    29146
    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$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    29147
    J0L
    CHEMBL4848983    		 1 C11 H14 N2 O InChI=1S/C11H14N2O/c1-11(
    2)7-5-4-6-8(12-3)9(7)13-1
    0(11)14/h4-6,12H,1-3H3,(H
    ,13,14);
    JKJOXJGLLJZNII-UHFFFAOYSA-N    		 CC1(c2cccc(c2NC1=O)NC)C; CNc1cccc2c1NC(=
    O)C2(C)C    		 3,3-dimethyl-7-(methylamino)-1H-indol-2-one
    29148
    J0M
    ZINC000005131976    		 3 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3+,4+,5-/m1/s1;
    RGHNJXZEOKUKBD-MGCNEYSASA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@@H](O)[
    C@H](O)[C@H](O)[C@@H](O)C(O)=O; OC[CH](O
    )[CH](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C
    @@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O; C(C(
    C(C(CO)O)O)O)(O)C(O)=O    		 D-galactonic acid;
    D-galactonate
    29149
    J0N    		 1 C24 H29 Cl Ir N3 O3 S InChI=1S/C14H15N3O3S.C10H
    15.ClH.Ir/c15-21(19,20)12
    -6-4-11(5-7-12)8-10-17-14
    (18)13-3-1-2-9-16-13;1-6-
    7(2)9(4)10(5)8(6)3;;/h1-7
    ,9H,8,10H2,(H3,15,17,18,1
    9,20);1-5H3;1H;/q;;;+2/p-
    2;
    GPKFYIUARYJGFU-UHFFFAOYSA-L    		 CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C
    =CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)
    C; CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(
    CCN([Ir]Cl)C(=O)c3ccccn3)cc2    		 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$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
    29150
    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
    29151
    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
    29152
    J0R
    CHEMBL978
    DB06709    		 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
    29153
    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
    29154
    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
    29155
    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
    29156
    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
    29157
    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
    29158
    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
    29159
    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
    29160
    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
    29161
    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
    29162
    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
    29163
    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
    29164
    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
    29165
    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
    29166
    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
    29167
    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
    29168
    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
    29169
    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
    29170
    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
    29171
    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
    29172
    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
    29173
    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
    29174
    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
    29175
    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
    29176
    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
    29177
    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
    29178
    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
    29179
    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
    29180
    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
    29181
    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
    29182
    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
    29183
    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
    29184
    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
    29185
    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
    29186
    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
    29187
    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
    29188
    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
    29189
    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
    29190
    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
    29191
    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
    29192
    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
    29193
    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
    29194
    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
    29195
    J23
    CHEMBL1201319
    DB00610
    ZINC000001678601    		 0 C9 H13 N O2 InChI=1S/C9H13NO2/c1-6(10
    )9(12)7-3-2-4-8(11)5-7/h2
    -6,9,11-12H,10H2,1H3/t6-,
    9+/m0/s1;
    WXFIGDLSSYIKKV-IMTBSYHQSA-N    		 C[CH](N)[CH](O)c1cccc(O)c1; CC(C(c1cccc(
    c1)O)O)N; C[C@H](N)[C@@H](O)c1cccc(O)c1;
    C[C@@H](C(c1cccc(c1)O)O)N    		 3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol
    29196
    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
    29197
    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
    29198
    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
    29199
    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
    29200
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).