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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42001
    WNA
    CHEMBL1450237
    ZINC000000360580    		 2 C10 H13 N5 InChI=1S/C10H13N5/c1-8-5-
    3-4-6-9(8)7-11-10-12-13-1
    4-15(10)2/h3-6H,7H2,1-2H3
    ,(H,11,12,14);
    CHQPGTNAKZDALZ-UHFFFAOYSA-N    		 Cc1ccccc1CNc2nnnn2C; Cn1nnnc1NCc2ccccc2C
    ; c2(NCc1c(C)cccc1)nnnn2C    		 1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine
    42002
    WNB    		 1 C19 H16 Cl N O2 InChI=1S/C19H16ClNO2/c20-
    14-6-3-4-12(8-14)11-21-17
    -7-2-1-5-13(17)9-18(21)15
    -10-16(15)19(22)23/h1-9,1
    5-16H,10-11H2,(H,22,23)/t
    15-,16-/m0/s1;
    RGBCHGAFMRTILT-HOTGVXAUSA-N    		 c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl)C4CC4C(=O)
    O; OC(=O)[C@H]1C[C@@H]1c2cc3ccccc3n2Cc4c
    ccc(Cl)c4; c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl
    )[C@H]4C[C@@H]4C(=O)O; OC(=O)[CH]1C[CH]1
    c2cc3ccccc3n2Cc4cccc(Cl)c4; O=C(O)C1CC1c
    1cc2ccccc2n1Cc1cccc(Cl)c1    		 (1S,2S)-2-{1-[(3-chlorophenyl)methyl]-1H-indol-2-yl}cyclopropane-1-carboxylic acid
    42003
    WND
    CHEMBL4535387
    ZINC000037692346    		 1 C9 H19 N O2 InChI=1S/C9H19NO2/c1-9(2,
    11)7-10-8-3-5-12-6-4-8/h8
    ,10-11H,3-7H2,1-2H3;
    JRCNNLWYWYAKEO-UHFFFAOYSA-N    		 CC(C)(O)CNC1CCOCC1; CC(C)(CNC1CCOCC1)O 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
    42004
    WNE
    CHEMBL5278940    		 1 C24 H31 F N6 O3 S InChI=1S/C24H31FN6O3S/c1-
    15-9-10-19-18(13-15)30(24
    (33)34-19)11-5-6-12-31-22
    (25)16(28-29-31)7-3-2-4-8
    -20-21-17(14-35-20)26-23(
    32)27-21/h9-10,13,17,20-2
    1H,2-8,11-12,14H2,1H3,(H2
    ,26,27,32)/t17-,20-,21-/m
    0/s1;
    DLFQUZRTJJWUQY-YYWHXJBOSA-N    		 Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[CH]4SC[CH
    ]5NC(=O)N[CH]45)c3F)c2c1; O=C1NC2C(CCCCC
    c3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1;
    Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCC
    CC[C@H]4C5C(CS4)NC(=O)N5)F; Cc1ccc2OC(=O
    )N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O)
    N[C@H]45)c3F)c2c1; Cc1ccc2c(c1)N(C(=O)O2
    )CCCCn3c(c(nn3)CCCCCC4C5C(CS4)NC(=O)N5)F    		 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
    42005
    WNF    		 1 C15 H20 O3 InChI=1S/C15H20O3/c1-11-5
    -4-7-13(9-11)18-10-12-6-2
    -3-8-14(12)15(16)17/h4-5,
    7,9,12,14H,2-3,6,8,10H2,1
    H3,(H,16,17)/t12-,14-/m0/
    s1;
    BEOCMNOTTQAHDK-JSGCOSHPSA-N    		 Cc1cccc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O; C
    c1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1; Cc
    1cccc(OC[CH]2CCCC[CH]2C(O)=O)c1; Cc1cccc
    (c1)OCC2CCCCC2C(=O)O; O=C(O)C1CCCCC1COc1
    cc(C)ccc1    		 (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid
    42006
    WNG    		 1 C15 H13 N3 InChI=1S/C15H13N3/c1-2-6-
    12(7-3-1)10-11-16-15-17-1
    3-8-4-5-9-14(13)18-15/h1-
    11H,(H2,16,17,18)/b11-10-;
    NDQBJQDKEBGGFW-KHPPLWFESA-N    		 N(C=Cc1ccccc1)c2[nH]c3ccccc3n2; c2(nc1c(
    cccc1)n2)N[C@H]=Cc3ccccc3; c1ccc(cc1)/C=
    C\Nc2[nH]c3ccccc3n2; c1ccc(cc1)C=CNc2[nH
    ]c3ccccc3n2; N(\C=C/c1ccccc1)c2[nH]c3ccc
    cc3n2    		 N-[(Z)-2-phenylethenyl]-1H-benzimidazol-2-amine
    42007
    WNH    		 2 C17 H21 F3 N6 O InChI=1S/C17H21F3N6O/c18-
    17(19,20)15-7-14(23-16(24
    -15)25-6-3-13(25)10-27)11
    -8-22-26(9-11)12-1-4-21-5
    -2-12/h7-9,12-13,21,27H,1
    -6,10H2/t13-/m1/s1;
    KXGFTHNEKPQMOG-CYBMUJFWSA-N    		 OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)
    C4CCNCC4; FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1
    cn(nc1)C1CCNCC1; c1c(nc(nc1C(F)(F)F)N2CC
    C2CO)c3cnn(c3)C4CCNCC4; c1c(nc(nc1C(F)(F
    )F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4; OC[C
    @H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4C
    CNCC4    		 {(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
    42008
    WNI    		 2 Ni O39 P W11 InChI=1S/Ni.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    FYPBVTPREGHXRM-UHFFFAOYSA-N    		 O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O
    )(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)
    O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%2
    0(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(
    O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%2
    2%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17
    %18)O%19)O%16; O=[W]123O[Ni]456O[W]789(=
    O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[
    W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%1
    8%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=
    O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O
    %14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69
    %20)[O]%15%17%18)O%19)O%16; O=[W]1234O[N
    i]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=
    O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%
    11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W
    ]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)
    (O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8    		 Ni-substituted alpha-Keggin
    42009
    WNJ
    ZINC000057217707    		 1 C10 H15 N3 InChI=1S/C10H15N3/c1-2-5-
    12-10(3-1)13-8-9-4-6-11-7
    -9/h1-3,5,9,11H,4,6-8H2,(
    H,12,13)/t9-/m1/s1;
    SHHXEJVQQWFIPM-SECBINFHSA-N    		 C1C[C@H](CN1)CNc2ccccn2; C1CNCC1CNc2cccc
    n2; c1ccnc(c1)NCC2CCNC2; c1ccnc(c1)NC[C@
    @H]2CCNC2; C1C[CH](CN1)CNc2ccccn2    		 N-{[(3R)-pyrrolidin-3-yl]methyl}pyridin-2-amine
    42010
    WNK    		 1 C27 H31 N5 O4 S InChI=1S/C27H31N5O4S/c1-2
    7(2,3)32-18-24(26(31-32)2
    0-6-4-7-22(34)16-20)19-12
    -15-29-25(17-19)28-13-5-1
    4-30-37(35,36)23-10-8-21(
    33)9-11-23/h4,6-12,15-18,
    30,33-34H,5,13-14H2,1-3H3
    ,(H,28,29);
    DXOOEWGOXWQIJI-UHFFFAOYSA-N    		 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3cc
    c(O)cc3)c2)c(n1)c4cccc(O)c4; CC(C)(C)n1c
    c(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)
    c2ccc(O)cc2)c1; CC(C)(C)n1cc(c(n1)c2cccc
    (c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)
    O    		 N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
    42011
    WNL    		 1 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c1-4
    -11-12(15-14(19)16(2)13(1
    1)17)9-6-5-7-10(8-9)18-3/
    h5-8H,4H2,1-3H3,(H,15,19);
    FCPKQULJMYPFNN-UHFFFAOYSA-N    		 S=C1NC(c2cccc(OC)c2)=C(CC)C(=O)N1C; CCC1
    =C(NC(=S)N(C1=O)C)c2cccc(c2)OC; CCC1=C(N
    C(=S)N(C)C1=O)c2cccc(OC)c2    		 (6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    42012
    WNM
    CHEMBL4538484
    ZINC000045949365    		 11 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c11-
    9-6-7-12(8-9)15(13,14)10-
    4-2-1-3-5-10/h1-5,9H,6-8,
    11H2/t9-/m0/s1;
    ABNRKDROCBKFEH-VIFPVBQESA-N    		 c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N; N[CH
    ]1CCN(C1)[S](=O)(=O)c2ccccc2; N[C@H]1CCN
    (C1)[S](=O)(=O)c2ccccc2; c1ccc(cc1)S(=O)
    (=O)N2CCC(C2)N; c2(S(N1CCC(N)C1)(=O)=O)c
    cccc2    		 (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
    42013
    WNN
    CHEMBL4083954
    ZINC000114402846    		 2 C20 H18 N6 O3 S InChI=1S/C20H18N6O3S/c27-
    18-15-6-1-2-7-16(15)24-17
    (25-18)19(28)21-11-13-4-3
    -5-14(10-13)29-8-9-30-20-
    22-12-23-26-20/h1-7,10,12
    H,8-9,11H2,(H,21,28)(H,22
    ,23,26)(H,24,25,27);
    OXTBPBSHWBJLJN-UHFFFAOYSA-N    		 O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccc
    cc4C(=O)N3; O=C1c4ccccc4N=C(N1)C(=O)NCc3
    cc(OCCSc2ncnn2)ccc3; c1ccc2c(c1)C(=O)NC(
    =N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4    		 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
    42014
    WNO    		 17 C15 H18 N4 InChI=1S/C15H18N4/c1-2-19
    -11-10-17-15(19)14-8-5-7-
    13(18-14)12-6-3-4-9-16-12
    /h3-9,15,17H,2,10-11H2,1H
    3/t15-/m1/s1;
    KCAOHIFEVJIEQE-OAHLLOKOSA-N    		 CCN1CCNC1c2cccc(n2)c3ccccn3; CCN1CCN[C@H
    ]1c2cccc(n2)c3ccccn3; CCN1CCN[CH]1c2cccc
    (n2)c3ccccn3    		 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine
    42015
    WNP
    ZINC000000368461    		 5 C8 H5 Cl F3 N O InChI=1S/C8H5ClF3NO/c9-5-
    2-1-3-6(4-5)13-7(14)8(10,
    11)12/h1-4H,(H,13,14);
    VRKVCIVKSRGSLU-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)C(F)(F)F; c1cc(NC(C(
    F)(F)F)=O)cc(c1)Cl; FC(F)(F)C(=O)Nc1cccc
    (Cl)c1    		 N-(3-chlorophenyl)-2,2,2-trifluoroacetamide
    42016
    WNQ
    ZINC000035360210    		 2 C12 H17 N3 O3 S InChI=1S/C12H17N3O3S/c1-1
    4-6-8-15(9-7-14)19(17,18)
    11-4-2-10(3-5-11)12(13)16
    /h2-5H,6-9H2,1H3,(H2,13,1
    6);
    DGYBGNBRDCUNEP-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(N)=O; CN
    1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(N)=O; CN
    1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)N    		 4-(4-methylpiperazine-1-sulfonyl)benzamide
    42017
    WNR    		 1 C20 H16 O3 InChI=1S/C20H16O3/c21-20(
    22)17-10-6-7-15(13-17)14-
    23-19-12-5-4-11-18(19)16-
    8-2-1-3-9-16/h1-13H,14H2,
    (H,21,22);
    HNMWSWXILWCSMH-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2OCc3cccc(c3)C(=O)O; OC
    (=O)c1cccc(COc2ccccc2c3ccccc3)c1; O=C(O)
    c1cccc(COc2ccccc2c2ccccc2)c1    		 3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid
    42018
    WNS
    ZINC000000363816    		 1 C9 H11 Cl N2 O InChI=1S/C9H11ClN2O/c1-2-
    4-8(13)12-7-5-3-6-11-9(7)
    10/h3,5-6H,2,4H2,1H3,(H,1
    2,13);
    UYVCKWSCSBBXER-UHFFFAOYSA-N    		 c1ccc(NC(CCC)=O)c(n1)Cl; CCCC(=O)Nc1cccn
    c1Cl    		 N-(2-chloropyridin-3-yl)butanamide
    42019
    WNT    		 2 C19 H24 O7 InChI=1S/C19H24O7/c1-11-5
    -3-7-14(20)18(23)15(21)8-
    4-6-12-9-13(25-2)10-16(22
    )17(12)19(24)26-11/h4,6,9
    -11,15,18,21-23H,3,5,7-8H
    2,1-2H3/t11-,15?,18-/m0/s
    1;
    WFIUAGOQGGAREU-DQMVDXCWSA-N    		 C[C@H]1CCCC(=O)[C@H]([C@H](C/C=C/c2cc(cc
    (c2C(=O)O1)O)OC)O)O; COc1cc(O)c2C(=O)O[C
    H](C)CCCC(=O)[CH](O)[CH](O)CC=Cc2c1; CC1
    CCCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O
    )O; COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C
    @@H](O)[C@@H](O)C\C=C\c2c1    		 (4~{S},9~{S},10~{S},12~{E})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
    42020
    WNU
    CHEMBL230446
    ZINC000028711406    		 1 C16 H15 Cl N5 O7 P S InChI=1S/C16H15ClN5O7PS/c
    17-6-1-3-7(4-2-6)31-16-19
    -9-12(20-15(18)21-13(9)24
    )22(16)14-10(23)11-8(28-1
    4)5-27-30(25,26)29-11/h1-
    4,8,10-11,14,23H,5H2,(H,2
    5,26)(H3,18,20,21,24)/t8-
    ,10-,11-,14-/m1/s1;
    ZDJHIEHUVPCEDK-IDTAVKCVSA-N    		 NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@
    H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1; c
    1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)
    O)O)N=C(NC3=O)N)Cl; c1cc(ccc1Sc2nc3c(n2[
    C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)
    O)N=C(NC3=O)N)Cl; NC1=Nc2n([CH]3O[CH]4CO
    [P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)n
    c2C(=O)N1; Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2
    =O)n1C1OC2COP(=O)(O)OC2C1O    		 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one
    42021
    WNV
    CHEMBL4554114
    ZINC000058378470    		 2 C11 H15 N O InChI=1S/C11H15NO/c1-8-6-
    5-7-10(9(8)2)11(13)12(3)4
    /h5-7H,1-4H3;
    KJFNIMLMIUNQSJ-UHFFFAOYSA-N    		 c1(cccc(C(=O)N(C)C)c1C)C; CN(C)C(=O)c1cc
    cc(C)c1C; Cc1cccc(c1C)C(=O)N(C)C    		 N,N,2,3-tetramethylbenzamide
    42022
    WNW    		 1 C18 H24 N2 O3 S InChI=1S/C18H24N2O3S/c1-1
    1-5-7-13(8-6-11)24(22,23)
    20-18(21)19-17-10-12-9-16
    (17)15-4-2-3-14(12)15/h5-
    8,12,14-17H,2-4,9-10H2,1H
    3,(H2,19,20,21)/t12-,14-,
    15-,16-,17-/m1/s1;
    WZALWBDDQLUQBM-LMHBHQSJSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CC3CC2C4C3C
    CC4; Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[C@@H]
    2C[C@H]3C[C@@H]2[C@@H]4CCC[C@H]34; Cc1cc
    c(cc1)S(=O)(=O)NC(=O)NC1CC2CC1C1CCCC21;
    Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[CH]2C[CH]3
    C[CH]2[CH]4CCC[CH]34; Cc1ccc(cc1)S(=O)(=
    O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]4[C@
    @H]3CCC4    		 4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide
    42023
    WNY
    ZINC000000474708    		 8 C12 H15 Cl N2 O InChI=1S/C12H15ClN2O/c1-1
    0(16)14-6-8-15(9-7-14)12-
    4-2-11(13)3-5-12/h2-5H,6-
    9H2,1H3;
    UVYFWYMZWQBGAQ-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)Cl; c2(N1CCN(C
    (C)=O)CC1)ccc(cc2)Cl; CC(=O)N1CCN(CC1)c2
    ccc(Cl)cc2    		 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
    42024
    WNZ
    ZINC000071788534    		 1 C29 H58 N O8 P InChI=1S/C29H58NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    8(31)35-25-27(26-37-39(33
    ,34)36-24-23-30)38-29(32)
    22-20-18-16-14-12-10-8-6-
    4-2/h27H,3-26,30H2,1-2H3,
    (H,33,34)/t27-/m1/s1;
    ZLGYVWRJIZPQMM-HHHXNRCGSA-N    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O
    )CCCCCCCCCCC; NCCOP(O)(=O)OCC(COC(=O)CCC
    CCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    (=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
    CCCCCC; CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(
    O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC
    CCC    		 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
    42025
    WO0    		 1 C17 H30 O3 InChI=1S/C17H30O3/c1-11-8
    -12-13(9-17(11,20)10-14(1
    8)19)16(4,5)7-6-15(12,2)3
    /h11-13,20H,6-10H2,1-5H3,
    (H,18,19)/t11-,12+,13+,17
    -/m0/s1;
    ROMWJRAXZKFARW-ZBYUQBLASA-N    		 CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C; C
    [C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C
    (CCC2(C)C)(C)C; C[C@H]1C[C@@H]2[C@@H](C[
    C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C; O=C(O)CC
    1(O)CC2C(CC1C)C(C)(C)CCC2(C)C; C[CH]1C[C
    H]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C    		 [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
    42026
    WO1
    ZINC000000187980    		 3 C11 H15 N O3 InChI=1S/C11H15NO3/c1-12-
    6-2-4-9(8-12)15-11(13)10-
    5-3-7-14-10/h3,5,7,9H,2,4
    ,6,8H2,1H3/t9-/m1/s1;
    KTNFUDPJGVBBNF-SECBINFHSA-N    		 CN1CCC[C@H](C1)OC(=O)c2ccco2; CN1CCC[CH]
    (C1)OC(=O)c2occc2; c2cc(C(=O)OC1CCCN(C)C
    1)oc2; CN1CCCC(C1)OC(=O)c2ccco2; CN1CCC[
    C@H](C1)OC(=O)c2occc2    		 (3R)-1-methylpiperidin-3-yl furan-2-carboxylate
    42027
    WO2    		 14 O62 P2 W18 InChI=1S/2HO4P.18H2O.36O.
    18W/c2*1-5(2,3)4;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/h2*5H;18*1H
    2;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;/q;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;18*+1/p-18;
    WXCYUHHUPKCTBX-UHFFFAOYSA-A    		 [O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%1
    2[W]%13%14(O6)(O[W]6%15(O1)(O[W]1%16%17(
    O6[P]6%18O2[W]2(O8)(O3)(O[W]38%19(O6[W](
    O3)(O1)(O[W]136(O5[W](O8)(O1)(O9)(O[W]15
    (O%10)(O%118[W](O7)(O%13)(O1)(O[W]8(O3)(
    O5)(O[W]%12(O%16)(O%14)(O6)[O])[O])[O])[
    O])[O])[O])(O[W]13(O%17)(O%185[W](O4)(O%
    15)(O1)(O[W]5(O2)(O%19)(O3)[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[P]23O[W]4
    56O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W
    ]%14%15(O[P]%16%17O[W]%18%19(O%11)O[W]%2
    0%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25(
    O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)(
    O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%2
    8(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%1
    9)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6
    ; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1
    [P@@]23O[W]456O[W]78O[W]9%10O[W]%11%12O[
    W]%13(O7)O[W]%14%15(O[P@@]%16%17O[W]%18%
    19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O%
    18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W]
    (O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)(
    O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13)
    O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24
    )[O]3%25%26)O6    		 OCTADECATUNGSTENYL DIPHOSPHATE
    42028
    WO3    		 0 O13 W3 InChI=1S/13O.3W;
    BVEQLEREZCSAPP-UHFFFAOYSA-N    		 O=[W]=1=2(=O=[W]=3(=O1=[W](=O2)(=O3)(=O)
    (=O)=O)(=O)(=O)=O)(=O)=O; O=[W+3]12(=O)(
    =O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(=
    O)(=O)O2    		 TRI-TUNGSTEN(VI) OXIDE COMPLEX
    42029
    WO4    		 211 O4 W InChI=1S/4O.W/q;;2*-1;;
    PBYZMCDFOULPGH-UHFFFAOYSA-N    		 [O-][W](=O)(=O)[O-]; [O-][W]([O-])(=O)=O TUNGSTATE(VI)ION
    42030
    WO5    		 1 H5 O5 W InChI=1S/5H2O.W/h5*1H2;/q
    ;;;;;+5/p-5;
    YZYFSAVXZUBYTQ-UHFFFAOYSA-I    		 O[W](O)(O)(O)O TUNGSTATE(VI) ION
    42031
    WO6    		 2 O4 W InChI=1S/4O.W/q;3*-1;;
    PTYLJMYMINBGLK-UHFFFAOYSA-N    		 [O-][W]([O-])([O-])=O; [O-][W](=O)([O-])
    [O-]    		 trioxido(oxo)tungsten
    42032
    WO7
    ZINC000004521106    		 3 C7 H14 N2 O InChI=1S/C7H14N2O/c1-7(10
    )9-5-2-3-8-4-6-9/h8H,2-6H
    2,1H3;
    TWJPZMYNUBAUGA-UHFFFAOYSA-N    		 CC(=O)N1CCCNCC1; C1CNCCCN1C(C)=O 1-(1,4-diazepan-1-yl)ethan-1-one
    42033
    WO8    		 2 C46 H50 Cl N7 O11 S2 InChI=1S/C46H50ClN7O11S2/
    c1-46(2)23-32(48-31-9-5-7
    -29(21-31)40-38(47)39(65-
    24-37(56)57)41(66-40)43(5
    9)60)16-19-53(46)67(63,64
    )25-26-6-4-8-30(20-26)49-
    44(61)52-17-14-27(15-18-5
    2)28-10-11-33-35(22-28)51
    (3)45(62)54(33)34-12-13-3
    6(55)50-42(34)58/h4-11,20
    -22,27,32,34,48H,12-19,23
    -25H2,1-3H3,(H,49,61)(H,5
    6,57)(H,59,60)(H,50,55,58
    )/t32-,34+/m0/s1;
    IBRISDNPWJIHLN-UZNNEEJFSA-N    		 CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(cc13)C
    4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C
    H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(
    O)=O)c8Cl)c5; CC1(CC(CCN1S(=O)(=O)Cc2ccc
    c(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N
    5C6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)
    C(=O)O)OCC(=O)O)Cl)C; CC1(C[C@H](CCN1S(=
    O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c
    (c4)N(C(=O)N5[C@@H]6CCC(=O)NC6=O)C)Nc7cc
    cc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C; C
    N1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13)
    C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[
    C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(O
    CC(O)=O)c8Cl)c5; O=C1NC(=O)CCC1N1c2ccc(c
    c2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(
    =O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(O
    CC(=O)O)c1Cl)C(=O)O    		 (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
    42034
    WO9
    ZINC000169627698    		 1 C34 H68 N O8 P InChI=1S/C34H68NO8P/c1-3-
    5-7-9-11-13-14-15-16-17-1
    9-20-22-24-26-33(36)40-30
    -32(31-42-44(38,39)41-29-
    28-35)43-34(37)27-25-23-2
    1-18-12-10-8-6-4-2/h32H,3
    -31,35H2,1-2H3,(H,38,39)/
    t32-/m1/s1;
    YIIGGWPZRIXGNH-JGCGQSQUSA-N    		 CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O
    CCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CCCCC; NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC
    CCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC
    CCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC
    CCC; CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](
    O)(=O)OCCN)OC(=O)CCCCCCCCCCC    		 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
    42035
    WOA
    ZINC000068592537    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-13-
    11-8-5-9-14(12(11)15)10-6
    -3-2-4-7-10/h2-4,6-7,11,1
    3H,5,8-9H2,1H3/t11-/m0/s1;
    PVGKKAFLCYRCCI-NSHDSACASA-N    		 CN[CH]1CCCN(C1=O)c2ccccc2; c2(N1CCCC(NC)
    C1=O)ccccc2; CNC1CCCN(C1=O)c2ccccc2; CN[
    C@H]1CCCN(C1=O)c2ccccc2    		 (3S)-3-(methylamino)-1-phenylpiperidin-2-one
    42036
    WOB    		 1 C15 H8 Cl F6 N O3 InChI=1S/C15H8ClF6NO3/c16
    -8-3-1-7(2-4-8)9-5-10(13(
    24)25)11(15(20,21)22)23-1
    2(9)26-6-14(17,18)19/h1-5
    H,6H2,(H,24,25);
    PHKSVXOVRCUPPF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C
    (=O)O)Cl; FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C
    (=O)O)c1ccc(Cl)cc1; OC(=O)c1cc(c(OCC(F)(
    F)F)nc1C(F)(F)F)c2ccc(Cl)cc2    		 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    42037
    WOC
    CHEMBL3186607
    ZINC000000388596    		 1 C6 H10 O4 InChI=1S/C6H10O4/c1-6(2,5
    (9)10)3-4(7)8/h3H2,1-2H3,
    (H,7,8)(H,9,10);
    GOHPTLYPQCTZSE-UHFFFAOYSA-N    		 O=C(O)C(C)(C)CC(=O)O; CC(C)(CC(O)=O)C(O)
    =O; CC(C)(CC(=O)O)C(=O)O    		 2,2-dimethylbutanedioic acid
    42038
    WOD
    ZINC000062119632    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-2-6(
    1)8-11-9(13-12-8)7-3-4-10
    -5-7/h6-7,10H,1-5H2/t7-/m
    1/s1;
    UHWKRAJPWOGTQP-SSDOTTSWSA-N    		 C1C(CNC1)c3onc(C2CC2)n3; C1CC1c2nc(on2)C
    3CCNC3; C1C[C@H](CN1)c2onc(n2)C3CC3; C1C
    [CH](CN1)c2onc(n2)C3CC3; C1CNC[C@@H]1c2n
    c(no2)C3CC3    		 3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
    42039
    WOE
    CHEMBL1236713    		 2 C11 H10 Cl N3 O InChI=1S/C11H10ClN3O/c1-1
    6-9-5-3-2-4-7(9)8-6-10(12
    )15-11(13)14-8/h2-6H,1H3,
    (H2,13,14,15);
    SYQGHXNIIBJJKO-UHFFFAOYSA-N    		 COc1ccccc1c2cc(nc(n2)N)Cl; COc1ccccc1c2c
    c(Cl)nc(N)n2; Clc2nc(nc(c1c(OC)cccc1)c2)
    N    		 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE
    42040
    WOF    		 1 C23 H29 N7 O6 S InChI=1S/C23H29N7O6S/c1-2
    4-19-11-5-3-2-4-10(11)12-
    13-18(37-21(12)25-19)20(2
    7-28-26-13)29-6-8-30(9-7-
    29)22-16(33)14(31)15(32)1
    7(36-22)23(34)35/h14-17,2
    2,31-33H,2-9H2,1H3,(H,24,
    25)(H,34,35)/t14-,15-,16+
    ,17-,22+/m0/s1;
    DSFGEPIJIZKUTO-YSVRDODPSA-N    		 CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@
    @H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)s
    c3n1)CCCC2; CNc1nc2sc3c(nnnc3c2c4CCCCc14
    )N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]6O)C(O)=O; O=C(O)C1OC(C(O)C(O)C1
    O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c1
    2; CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC
    5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
    ; CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C
    (C(O6)C(=O)O)O)O)O)sc3n1)CCCC2    		 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
    42041
    WOG    		 1 C8 H17 O4 P InChI=1S/C8H17O4P/c1-3-4-
    5-8(2)6-7-12-13(9,10)11/h
    6H,3-5,7H2,1-2H3,(H2,9,10
    ,11)/b8-6+;
    QMNGGLZLXZOOFN-SOFGYWHQSA-N    		 CCCCC(=CCOP(=O)(O)O)C; CCCCC(C)=CCO[P](O
    )(O)=O; OP(O)(=O)OC\C=C(/C)CCCC; CCCC/C(
    =C/COP(=O)(O)O)/C; CCCCC(/C)=C/CO[P](O)(
    O)=O    		 (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate
    42042
    WOH
    CHEMBL5189591    		 2 C19 H27 Cl N4 O5 InChI=1S/C19H27ClN4O5/c1-
    13(2)10-15(22-19(28)29-12
    -14-6-4-3-5-7-14)18(27)23
    -24(17(26)11-20)9-8-16(21
    )25/h3-7,13,15H,8-12H2,1-
    2H3,(H2,21,25)(H,22,28)(H
    ,23,27)/t15-/m0/s1;
    SEDQMDCLDZNPIX-HNNXBMFYSA-N    		 CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)N
    C(=O)OCc1ccccc1; CC(C)CC(C(=O)NN(CCC(=O)
    N)C(=O)CCl)NC(=O)OCc1ccccc1; CC(C)C[CH](
    NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C
    Cl; CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN
    (CCC(N)=O)C(=O)CCl; ClCC(=O)N(CCC(N)=O)N
    C(=O)C(CC(C)C)NC(=O)OCc1ccccc1    		 benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
    42043
    WOI    		 1 C18 H13 F N2 O2 S InChI=1S/C18H13FN2O2S/c1-
    11-15(18(22)23)17(24-14-9
    -7-13(19)8-10-14)21-16(20
    -11)12-5-3-2-4-6-12/h2-10
    H,1H3,(H,22,23);
    RJHSLHDWIDVZDR-UHFFFAOYSA-N    		 Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)
    O; Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3cccc
    c3; Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccc
    cc1    		 4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid
    42044
    WOJ
    ZINC000101638850    		 1 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-6-
    5-9(12(2,10)11)4-3-7(6)8/
    h6-7H,3-5,8H2,1-2H3/t6-,7
    +/m0/s1;
    FRNHPJXWQSBQMR-NKWVEPMBSA-N    		 C[CH]1CN(CC[CH]1N)[S](C)(=O)=O; C[C@H]1C
    N(CC[C@H]1N)S(=O)(=O)C; C[C@H]1CN(CC[C@H
    ]1N)[S](C)(=O)=O; CC1CN(CCC1N)S(C)(=O)=O
    ; CC1CN(CCC1N)S(=O)(=O)C    		 (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine
    42045
    WOK    		 2 C30 H37 F4 N5 O5 S InChI=1S/C30H37F4N5O5S/c1
    -28(2,3)22(38-27(44)30(32
    ,33)34)26(43)39-12-15-19(
    29(15,4)5)20(39)24(42)36-
    17(10-13-8-9-35-23(13)41)
    21(40)25-37-16-11-14(31)6
    -7-18(16)45-25/h6-7,11,13
    ,15,17,19-22,40H,8-10,12H
    2,1-5H3,(H,35,41)(H,36,42
    )(H,38,44)/t13-,15-,17-,1
    9-,20-,21-,22+/m0/s1;
    AVAISVNJDSSFQV-UDQBHXPNSA-N    		 FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC
    1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C
    )(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC
    (=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5c
    c(ccc5s4)F)O)C; CC(C)(C)[CH](NC(=O)C(F)(
    F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)c4sc5ccc(F)cc5n4)C2(C
    )C; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@
    H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](
    C[C@@H]3CCNC3=O)[C@@H](c4nc5cc(ccc5s4)F)
    O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N
    1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5ccc(F)cc5n4)C2(C)
    C    		 (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    Inhibitor TKB-272, hemithioacetal bound form
    42046
    WOL    		 1 C24 H27 N O2 InChI=1S/C24H27NO2/c1-23-
    10-9-17(26)12-16(23)5-6-1
    8-19-7-8-22(27)24(19,2)20
    (13-21(18)23)15-4-3-11-25
    -14-15/h3-4,11-14,18-19,2
    1H,5-10H2,1-2H3/t18-,19-,
    21-,23-,24+/m0/s1;
    XWNGZWLWVUCVNS-ZGJXEWGXSA-N    		 C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4
    (C)C(=C[CH]23)c5cccnc5; O=C1CCC2C3CCC4=C
    C(=O)CCC4(C)C3C=C(c3cccnc3)C21C; C[C@]12
    CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(
    C)C(=C[C@H]23)c5cccnc5; CC12CCC(=O)C=C1C
    CC3C2C=C(C4(C3CCC4=O)C)c5cccnc5; C[C@]12
    CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@
    H]3CCC4=O)C)c5cccnc5    		 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione
    42047
    WOM
    CHEMBL461349
    ZINC000001237662    		 1 C6 H3 Cl3 N2 O2 InChI=1S/C6H3Cl3N2O2/c7-1
    -3(10)2(8)5(9)11-4(1)6(12
    )13/h(H2,10,11)(H,12,13);
    NQQVFXUMIDALNH-UHFFFAOYSA-N    		 Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl; c1(c(c(nc(c
    1Cl)Cl)C(=O)O)Cl)N; c1(N)c(Cl)c(C(O)=O)n
    c(c1Cl)Cl    		 Picloram;
    4-amino-3,5,6-trichloropyridine-2-carboxylic acid
    42048
    WON    		 1 C11 H9 N3 O3 S InChI=1S/C11H9N3O3S/c15-1
    0-7(13-14-11(18)12-10)3-6
    -1-2-8-9(4-6)17-5-16-8/h1
    -2,4H,3,5H2,(H2,12,14,15,
    18);
    ATKLJSCKYYOCDK-UHFFFAOYSA-N    		 c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2; Oc1nc(S)
    nnc1Cc2ccc3OCOc3c2; Oc1nc(S)nnc1Cc1ccc2O
    COc2c1    		 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol
    42049
    WOO
    ZINC000001529206    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6-/m
    0/s1;
    WQZGKKKJIJFFOK-RUTHBDMASA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@@H]
    ([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC[CH
    ]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H]
    1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O; OC1
    C(O)C(OC(O)C1O)CO    		 beta-L-allopyranose;
    beta-L-allose;
    L-allose;
    allose
    42050
    WOP
    ZINC000098209579    		 4 C26 H25 N3 O6 InChI=1S/C26H25N3O6/c1-29
    (15-19-12-13-20-23(35-16-
    34-20)21(19)25(31)32)26(3
    3)28-22(18-10-6-3-7-11-18
    )24(30)27-14-17-8-4-2-5-9
    -17/h2-13,22H,14-16H2,1H3
    ,(H,27,30)(H,28,33)(H,31,
    32)/t22-/m0/s1;
    HIXYFFRMRKDFAZ-QFIPXVFZSA-N    		 CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c
    3ccccc3)C(=O)NCc4ccccc4; CN(Cc1ccc2OCOc2
    c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4c
    cccc4; CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC
    (c3ccccc3)C(=O)NCc4ccccc4; O=C(NCc1ccccc
    1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=
    O)O; CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](
    C(=O)NCc3ccccc3)c4ccccc4    		 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    42051
    WOQ    		 1 C19 H19 N InChI=1S/C19H19N/c1-20-11
    -10-18-16-8-4-2-6-14(16)1
    2-15-7-3-5-9-17(15)19(18)
    13-20/h2-9H,10-13H2,1H3;
    GVPIXRLYKVFFMK-UHFFFAOYSA-N    		 CN1CC2=C(CC1)c1ccccc1Cc1ccccc21; CN1CCC2
    =C(C1)c3ccccc3Cc4c2cccc4; CN1CCC2=C(C1)c
    3ccccc3Cc4ccccc24    		 Setiptiline;
    [4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine;
    Tecipul;
    delta(13b,4a),4a-Carba-mianserin;
    MO-8282;
    ORG-8282
    42052
    WOR
    CHEMBL4979073
    ZINC000042520483    		 1 C11 H18 N2 O3 S InChI=1S/C11H18N2O3S/c1-8
    (2)13(4)17(15,16)12-10-7-
    9(3)5-6-11(10)14/h5-8,12,
    14H,1-4H3;
    NABNRHWXENQDQP-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NS(=O)(=O)N(C)C(C)C)O; Oc1cc
    c(C)cc1NS(=O)(=O)N(C)C(C)C; CC(C)N(C)[S]
    (=O)(=O)Nc1cc(C)ccc1O    		 N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
    42053
    WOS
    CHEMBL3819644
    ZINC000584905738    		 2 C17 H22 N4 O InChI=1S/C17H22N4O/c1-13-
    8-15(20-17(18)9-13)3-2-14
    -10-16(12-19-11-14)21-4-6
    -22-7-5-21/h8-12H,2-7H2,1
    H3,(H2,18,20);
    ILLMLHPSAJJCTB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCOCC3; Cc1c
    c(N)nc(CCc2cncc(c2)N3CCOCC3)c1    		 4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine
    42054
    WOT    		 2 C6 H8 N InChI=1S/C6H7N/c7-6-4-2-1
    -3-5-6/h1-5H,7H2/p+1;
    PAYRUJLWNCNPSJ-UHFFFAOYSA-O    		 [NH3+]c1ccccc1; c1ccc(cc1)[NH3+] phenylazanium
    42055
    WOU    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    0-20-17(26-22-10)15-13-8-
    4-5-9-14(13)27-18(15)21-1
    6(23)11-6-2-3-7-12(11)19(
    24)25/h11-12H,2-9H2,1H3,(
    H,21,23)(H,24,25)/t11-,12
    +/m0/s1;
    DNXAITYNLMDHGE-NWDGAFQWSA-N    		 Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O
    )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@H]3C
    CCC[C@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1)c2
    c3c(sc2NC(=O)C4CCCCC4C(=O)O)CCCC3; Cc1nc
    (on1)c2c3c(sc2NC(=O)[C@H]4CCCC[C@H]4C(=O
    )O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCc
    2c1c1nc(C)no1    		 (1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    42056
    WOV
    CHEMBL1765360
    ZINC000000244514    		 1 C13 H13 N O3 InChI=1S/C13H13NO3/c1-8-3
    -4-9(2)14(8)12-6-5-10(15)
    7-11(12)13(16)17/h3-7,15H
    ,1-2H3,(H,16,17);
    BTNJQFIFTBDRAH-UHFFFAOYSA-N    		 Cc1ccc(n1c2ccc(cc2C(=O)O)O)C; c1(C)ccc(n
    1c2ccc(cc2C(O)=O)O)C; Cc1ccc(C)n1c2ccc(O
    )cc2C(O)=O    		 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
    42057
    WOW
    CHEMBL601500
    ZINC000044460291    		 2 C20 H22 Cl N3 O2 S InChI=1S/C20H22ClN3O2S/c1
    -15-5-3-4-6-17(15)13-24(1
    8-8-7-16(12-22)20(21)11-1
    8)19-9-10-23(14-19)27(2,2
    5)26/h3-8,11,19H,9-10,13-
    14H2,1-2H3/t19-/m0/s1;
    OTRAFCFYTZJLKH-IBGZPJMESA-N    		 Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3c
    cc(C#N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)C
    l)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C; Cc1cc
    ccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C
    #N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)Cl)C#
    N)C3CCN(C3)S(=O)(=O)C; O=S(=O)(N3CCC(N(c
    1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C    		 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile
    42058
    WOX    		 4 C19 H18 F2 N2 O2 S InChI=1S/C19H18F2N2O2S/c1
    -12-6-9-26-17(12)16-10-19
    (25-22-16)7-3-8-23(18(19)
    24)11-13-14(20)4-2-5-15(1
    3)21/h2,4-6,9H,3,7-8,10-1
    1H2,1H3/t19-/m0/s1;
    GPXGFQYVEMPROU-IBGZPJMESA-N    		 Cc1ccsc1C2=NOC3(C2)CCCN(C3=O)Cc4c(cccc4F
    )F; Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc
    4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(
    F)cccc4F)C3=O)C2; Cc1ccsc1C2=NO[C@]3(C2)
    CCCN(C3=O)Cc4c(cccc4F)F    		 (5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
    42059
    WOY
    ZINC000039053702    		 3 C6 H7 N3 InChI=1S/C6H7N3/c1-2-8-6-
    5(1)3-7-4-9-6/h3-4H,1-2H2
    ,(H,7,8,9);
    PANGDCFLXUDHDI-UHFFFAOYSA-N    		 n2c1NCCc1cnc2; c1c2c(ncn1)NCC2; C1Cc2cnc
    nc2N1    		 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
    42060
    WOZ    		 1 C27 H24 O7 InChI=1S/C27H24O7/c1-11-5
    -13(28)9-18-19(11)25-20-1
    2(10-27(4,33-18)34-25)6-1
    5-22(23(20)31)24(32)21-16
    (26(15,2)3)7-14(29)8-17(2
    1)30/h5-9,25,28-31H,10H2,
    1-4H3/t25-,27-/m0/s1;
    MDUGEFRGUDVHQH-BDYUSTAISA-N    		 Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H]
    (O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C; Cc1cc
    (cc2c1C3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)
    C5(C)C)CC(O2)(O3)C)O; Cc1cc(O)cc2OC3(C)C
    c4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O
    )C5(C)C; Cc1cc(O)cc2O[C]3(C)Cc4cc5c(c(O)
    c4[CH](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C;
    Cc1cc(cc2c1[C@H]3c4c(cc5c(c4O)C(=O)c6c(
    cc(cc6O)O)C5(C)C)C[C@@](O2)(O3)C)O    		 (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
    42061
    WP0    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    0-20-17(26-22-10)15-13-8-
    4-5-9-14(13)27-18(15)21-1
    6(23)11-6-2-3-7-12(11)19(
    24)25/h11-12H,2-9H2,1H3,(
    H,21,23)(H,24,25)/t11-,12
    +/m1/s1;
    DNXAITYNLMDHGE-NEPJUHHUSA-N    		 Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O
    )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@@H]3
    CCCC[C@@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1)
    c2c3c(sc2NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)
    CCCC3; Cc1nc(on1)c2c3c(sc2NC(=O)C4CCCCC4
    C(=O)O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2C
    CCCc2c1c1nc(C)no1    		 (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    42062
    WP1
    ZINC000013466591    		 2 C11 H13 N O2 InChI=1S/C11H13NO2/c1-11(
    2)6-7-4-3-5-8(10(12)13)9(
    7)14-11/h3-5H,6H2,1-2H3,(
    H2,12,13);
    XEJUYZUPHDEACN-UHFFFAOYSA-N    		 CC1(Cc2cccc(c2O1)C(=O)N)C; CC1(C)Cc2cccc
    (C(N)=O)c2O1; C1C(C)(C)Oc2c1cccc2C(N)=O    		 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
    42063
    WP2    		 4 C18 H16 F2 N2 O2 S InChI=1S/C18H16F2N2O2S/c1
    -11-5-8-25-16(11)15-9-18(
    24-21-15)6-7-22(17(18)23)
    10-12-13(19)3-2-4-14(12)2
    0/h2-5,8H,6-7,9-10H2,1H3/
    t18-/m0/s1;
    LDAZTXWVKWXAJU-SFHVURJKSA-N    		 Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc
    4F)F; Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)ccc
    c4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCN(Cc4c(
    F)cccc4F)C3=O)C2; Cc1ccsc1C2=NOC3(C2)CCN
    (C3=O)Cc4c(cccc4F)F    		 (5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
    42064
    WP3    		 4 C20 H18 F N7 O2 InChI=1S/C20H18FN7O2/c1-2
    6(2)19(30)14-10-22-27(3)1
    7(14)18(29)24-16-7-8-28-1
    1-15(23-20(28)25-16)12-5-
    4-6-13(21)9-12/h4-11H,1-3
    H3,(H,23,24,25,29);
    XMEJNTAYTXPCRY-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccc
    c(F)c1)N(C)C; Cn1c(c(cn1)C(=O)N(C)C)C(=O
    )Nc2ccn3cc(nc3n2)c4cccc(c4)F; CN(C)C(=O)
    c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)
    c4    		 N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
    42065
    WP4
    ZINC000022129858    		 0 C11 H16 N2 InChI=1S/C11H16N2/c1-2-4-
    10(5-3-1)8-13-11-6-7-12-9
    -11/h1-5,11-13H,6-9H2/t11
    -/m1/s1;
    NFLXIAUKMQBTMN-LLVKDONJSA-N    		 c1ccc(cc1)CNC2CCNC2; C1C[CH](CN1)NCc2ccc
    cc2; c1cc(ccc1)CNC2CCNC2; C1C[C@H](CN1)N
    Cc2ccccc2; c1ccc(cc1)CN[C@@H]2CCNC2    		 (3R)-N-benzylpyrrolidin-3-amine
    42066
    WP5
    ZINC000000655345    		 4 C18 H17 Br N2 O2 InChI=1S/C18H17BrN2O2/c1-
    12-20-16-9-8-14(19)10-15(
    16)18(13-6-4-3-5-7-13)21(
    12)11-17(22)23-2/h3-10,18
    H,11H2,1-2H3/t18-/m0/s1;
    ZWSKQYINLNUCMK-SFHVURJKSA-N    		 COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1
    C; Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)O
    C)C; CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3
    )Br; COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)c
    cc3N=C1C; CC1=Nc2ccc(cc2[C@@H](N1CC(=O)O
    C)c3ccccc3)Br    		 METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE
    42067
    WP6
    ZINC000058650382    		 4 C22 H19 Cl N2 InChI=1S/C22H19ClN2/c1-16
    -24-21-13-12-19(23)14-20(
    21)22(18-10-6-3-7-11-18)2
    5(16)15-17-8-4-2-5-9-17/h
    2-14,22H,15H2,1H3/t22-/m0
    /s1;
    HYYQDTGAVFYWEW-QFIPXVFZSA-N    		 CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4cc
    ccc4; Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4c
    cccc4)C; CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4c
    cccc4)Cl; CC1=Nc2ccc(cc2[C@@H](N1Cc3cccc
    c3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1
    Cc3ccccc3)c4ccccc4    		 (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
    42068
    WP7
    ZINC000058650384    		 4 C26 H27 Cl N4 O2 InChI=1S/C26H27ClN4O2/c1-
    19-28-23-10-9-21(27)18-22
    (23)25(20-6-3-2-4-7-20)31
    (19)16-13-29-11-14-30(15-
    12-29)26(32)24-8-5-17-33-
    24/h2-10,17-18,25H,11-16H
    2,1H3/t25-/m0/s1;
    LZBVDXKZVXPKHV-VWLOTQADSA-N    		 CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccc
    o4)c5ccccc5)Cl; O=C(N4CCN(CCN3C(=Nc1ccc(
    Cl)cc1C3c2ccccc2)C)CC4)c5occc5; CC1=Nc2c
    cc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)
    c5ccccc5)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1CCN
    3CCN(CC3)C(=O)c4occc4)c5ccccc5; CC1=Nc2c
    cc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occ
    c4)c5ccccc5    		 (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
    42069
    WP8
    ZINC000000116706    		 1 C12 H14 Cl N3 O2 S InChI=1S/C12H14ClN3O2S/c1
    -8-7-11(9(2)6-10(8)13)19(
    17,18)15-12-4-5-14-16(12)
    3/h4-7,15H,1-3H3;
    ZWMLTZRACFJOBJ-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C; Cc1c
    c(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C; Cn1nccc1
    N[S](=O)(=O)c2cc(C)c(Cl)cc2C    		 4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
    42070
    WP9    		 0 C21 H33 N4 O9 P S InChI=1S/C21H33N4O9PS/c1-
    21(2,13-34-35(31,32)33-12
    -14(22)11-26)18(28)19(29)
    25-8-7-17(27)24-9-10-36-2
    0(30)15-5-3-4-6-16(15)23/
    h3-6,11,14,18,28H,7-10,12
    -13,22-23H2,1-2H3,(H,24,2
    7)(H,25,29)(H,31,32)/t14-
    ,18+/m1/s1;
    CMCFYAYZTKTCDB-KDOFPFPSSA-N    		 CC(C)(COP(=O)(O)OCC(C=O)N)C(C(=O)NCCC(=O
    )NCCSC(=O)c1ccccc1N)O; CC(C)(CO[P](O)(=O
    )OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCC
    SC(=O)c1ccccc1N; CC(C)(CO[P](O)(=O)OC[CH
    ](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c
    cccc1N; CC(C)(COP(=O)(O)OC[C@@H](C=O)N)[
    C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
    42071
    WPA
    ZINC000032144200    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    9(8(11)10(12)13)7-5-3-2-4
    -6-7/h2-6,8-9H,11H2,1H3,(
    H,12,13)/t8-,9+/m0/s1;
    KKXIHXAQVMPMHW-DTWKUNHWSA-N    		 COC(c1ccccc1)C(C(=O)O)N; CO[CH]([CH](N)C
    (O)=O)c1ccccc1; O=C(O)C(N)C(OC)c1ccccc1;
    CO[C@H](c1ccccc1)[C@@H](C(=O)O)N; CO[C@
    @H]([C@H](N)C(O)=O)c1ccccc1    		 (betaR)-beta-methoxy-L-phenylalanine
    42072
    WPB    		 1 C22 H20 F N5 O2 InChI=1S/C22H20FN5O2/c1-1
    2-8-15(27-22(30)19(29)13-
    4-3-5-14(23)9-13)6-7-16(1
    2)17-10-28(2)21-18(17)20(
    24)25-11-26-21/h3-11,19,2
    9H,1-2H3,(H,27,30)(H2,24,
    25,26)/t19-/m1/s1;
    HLLGQFADOTVZQN-LJQANCHMSA-N    		 Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc
    (N)c32)c(C)c1; Cc1cc(ccc1c2cn(c3c2c(ncn3
    )N)C)NC(=O)[C@@H](c4cccc(c4)F)O; Cc1cc(c
    cc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4
    )F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)
    c3)cc2C)c4c(N)ncnc14; Cn1cc(c2ccc(NC(=O)
    [C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14    		 (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
    42073
    WPC    		 2 C32 H16 Fe N8 InChI=1S/C32H16N8.Fe/c1-2
    -10-18-17(9-1)25-33-26(18
    )38-28-21-13-5-6-14-22(21
    )30(35-28)40-32-24-16-8-7
    -15-23(24)31(36-32)39-29-
    20-12-4-3-11-19(20)27(34-
    29)37-25;/h1-16H;/q-2;+4;
    OZJJLOPWWRQASN-UHFFFAOYSA-N    		 N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[
    N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N7
    8)c9ccccc9%10)cccc%12; c1ccc2c(c1)c3nc-4
    [n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]
    9c(n8)-c2c1cccc2)-c1c4cccc1; c1ccc2c(c1)
    C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[
    N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12cc
    ccc4%12; c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6
    n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%
    10)c%11ccccc6%11)c%12ccccc4%12    		 [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron;
    Phthalocyanine containing Fe
    42074
    WPD    		 4 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-14-15(17(22)25-19(23)24
    -14)29-8-4-7-28-12-6-3-5-
    11(9-12)10-13(16(20)21)18
    (26)27/h3,5-6,9,13,16H,2,
    4,7-8,10H2,1H3,(H,26,27)(
    H4,22,23,24,25)/t13-/m1/s
    1;
    QMHPAIITCHQDEY-CYBMUJFWSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@H](
    C(F)F)C(=O)O; c1(c(CC)nc(N)nc1N)OCCCOc2c
    ccc(CC(C(F)F)C(=O)O)c2; CCc1nc(N)nc(N)c1
    OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2; CCc1c
    (c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=
    O)O; CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@H](
    C(F)F)C(O)=O)c2    		 (2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    42075
    WPE
    ZINC000058650442    		 4 C22 H20 Cl N3 O2 InChI=1S/C22H20ClN3O2/c1-
    15-25-19-10-9-17(23)14-18
    (19)21(16-6-3-2-4-7-16)26
    (15)12-11-24-22(27)20-8-5
    -13-28-20/h2-10,13-14,21H
    ,11-12H2,1H3,(H,24,27)/t2
    1-/m0/s1;
    IPLMZBHGWQTVKV-NRFANRHFSA-N    		 CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3)
    c4ccccc4; CC1=Nc2ccc(cc2C(N1CCNC(=O)c3cc
    co3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[C@@H]
    (N1CCNC(=O)c3occc3)c4ccccc4; CC1=Nc2ccc(
    cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl;
    O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c
    4occc4    		 N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE
    42076
    WPF
    ZINC000058649953    		 4 C21 H26 Cl N3 InChI=1S/C21H26ClN3/c1-15
    -6-8-17(9-7-15)21-19-14-1
    8(22)10-11-20(19)23-16(2)
    25(21)13-5-12-24(3)4/h6-1
    1,14,21H,5,12-13H2,1-4H3/
    t21-/m0/s1;
    RZVYHDCYMAMDJY-NRFANRHFSA-N    		 Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C
    )C)Cl; CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(C
    l)ccc3N=C1C; CN(C)CCCN1[C@@H](c2ccc(C)cc
    2)c3cc(Cl)ccc3N=C1C; Clc2ccc1N=C(N(C(c1c
    2)c3ccc(cc3)C)CCCN(C)C)C; Cc1ccc(cc1)C2c
    3cc(ccc3N=C(N2CCCN(C)C)C)Cl    		 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
    42077
    WPG
    CHEMBL4277753    		 4 C14 H22 N6 O10 P2 InChI=1S/C14H22N6O10P2/c1
    5-14-17-12-11(13(23)18-14
    )16-6-20(12)7-3-19(9(21)1
    -2-31(24,25)26)4-8(7)30-5
    -10(22)32(27,28)29/h6-8,1
    0,22H,1-5H2,(H2,24,25,26)
    (H2,27,28,29)(H3,15,17,18
    ,23)/t7-,8-,10-/m1/s1;
    RBYFDIJTTUISNF-NQMVMOMDSA-N    		 c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O
    )O)CN(C3)C(=O)CCP(O)(O)=O; c1nc2c(n1C3CN
    (CC3OCC(O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C
    @H](O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]
    3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3
    OC[C@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O    		 (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid;
    [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
    42078
    WPH
    CHEMBL2398657
    ZINC000068246015    		 1 C31 H32 N6 O3 InChI=1S/C31H32N6O3/c1-37
    (2)18-19-39-26-14-10-23(1
    1-15-26)28-20-27-29(33-21
    -34-30(27)40-28)32-17-16-
    22-8-12-25(13-9-22)36-31(
    38)35-24-6-4-3-5-7-24/h3-
    15,20-21H,16-19H2,1-2H3,(
    H,32,33,34)(H2,35,36,38);
    GJFJLQXYFZSVOD-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4cc
    c(cc4)NC(=O)Nc5ccccc5; CN(C)CCOc1ccc(cc1
    )c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)
    c3c2; O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc
    4oc(cc34)c5ccc(OCCN(C)C)cc5    		 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
    42079
    WPI
    ZINC000022450990    		 9 C33 H48 N2 O6 InChI=1S/C33H48N2O6/c1-36
    -28-22-26(23-29(37-2)32(2
    8)40-5)14-9-7-11-16-34-18
    -13-19-35(21-20-34)17-12-
    8-10-15-27-24-30(38-3)33(
    41-6)31(25-27)39-4/h9-10,
    14-15,22-25H,7-8,11-13,16
    -21H2,1-6H3/b14-9+,15-10+;
    JXXCDAKRSXICGM-AOEKMSOUSA-N    		 COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=
    Cc3cc(c(c(c3)OC)OC)OC; COc1cc(\C=C\CCCN2
    CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc
    (OC)c1OC; O(c1cc(cc(OC)c1OC)\C=C/CCCN3CC
    CN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C; C
    Oc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(
    OC)c3)CC2)cc(OC)c1OC; COc1cc(cc(c1OC)OC)
    C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)
    OC)OC    		 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
    42080
    WPJ    		 1 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-14-15(17(22)25-19(23)24
    -14)29-8-4-7-28-12-6-3-5-
    11(9-12)10-13(16(20)21)18
    (26)27/h3,5-6,9,13,16H,2,
    4,7-8,10H2,1H3,(H,26,27)(
    H4,22,23,24,25)/t13-/m0/s
    1;
    QMHPAIITCHQDEY-ZDUSSCGKSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H]
    (C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2cc
    cc(C[CH](C(F)F)C(O)=O)c2; CCc1nc(N)nc(N)
    c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2; C
    Cc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O
    )c2)N; CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)
    CC(C(F)F)C(=O)O    		 (2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    42081
    WPK
    CHEMBL1430414
    ZINC000013656634    		 1 C7 H4 Cl F N2 InChI=1S/C7H4ClFN2/c8-4-1
    -6-7(2-5(4)9)11-3-10-6/h1
    -3H,(H,10,11);
    YITVVUARATZCAT-UHFFFAOYSA-N    		 Fc1cc2nc[nH]c2cc1Cl; Fc1cc2nc[NH]c2cc1Cl
    ; c1c2c(cc(c1Cl)F)nc[nH]2    		 6-chloro-5-fluoro-1H-benzimidazole
    42082
    WPL    		 3 C8 H14 O5 InChI=1S/C8H14O5/c1-4-2-8
    (13,7(11)12)3-5(9)6(4)10/
    h4-6,9-10,13H,2-3H2,1H3,(
    H,11,12)/t4-,5+,6+,8-/m0/
    s1;
    NMVUNDOHFYILSF-FJDLHZNMSA-N    		 CC1CC(CC(C1O)O)(C(=O)O)O; C[C@H]1C[C@](C
    [C@H]([C@@H]1O)O)(C(=O)O)O; C[CH]1C[C](O
    )(C[CH](O)[CH]1O)C(O)=O; C[C@H]1C[C@](O)
    (C[C@@H](O)[C@@H]1O)C(O)=O    		 (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
    42083
    WPM    		 16 C17 H19 N5 O4 S InChI=1S/C17H19N5O4S/c1-1
    1-6-12-9-18-20-17(12)14(7
    -11)27(25,26)22(3)10-15(2
    3)19-13-4-5-21(2)16(24)8-
    13/h4-9H,10H2,1-3H3,(H,18
    ,20)(H,19,23);
    PMYKBSXBMRYDGS-UHFFFAOYSA-N    		 Cc1cc2cn[nH]c2c(c1)S(=O)(=O)N(C)CC(=O)NC
    3=CC(=O)N(C=C3)C; CN(CC(=O)NC1=CC(=O)N(C
    )C=C1)[S](=O)(=O)c2cc(C)cc3cn[nH]c23; C3
    (N(C)C=CC(NC(CN(C)S(c2cc(cc1cnnc12)C)(=O
    )=O)=O)=C3)=O    		 N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide
    42084
    WPO    		 8 C13 H18 N5 O7 P InChI=1S/C13H18N5O7P/c1-2
    -3-23-26(21,22)24-4-7-9(1
    9)10(20)13(25-7)18-6-17-8
    -11(14)15-5-16-12(8)18/h2
    ,5-7,9-10,13,19-20H,1,3-4
    H2,(H,21,22)(H2,14,15,16)
    /t7-,9-,10-,13-/m1/s1;
    LNGYCTNQUWBENP-QYVSTXNMSA-N    		 O=P(O)(OCC=C)OCC1OC(n2cnc3c(N)ncnc32)C(O
    )C1O; C=CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[P](O)(=O)OCC=C)[CH](O)[CH]3O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC=C)
    [C@@H](O)[C@H]3O; C=CCOP(=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
    42085
    WPP
    CHEMBL702
    DB00319
    ZINC000003913937    		 2 C23 H27 N5 O7 S InChI=1S/C23H27N5O7S/c1-4
    -26-10-11-27(19(32)18(26)
    31)22(35)25-13(12-8-6-5-7
    -9-12)16(29)24-14-17(30)2
    8-15(21(33)34)23(2,3)36-2
    0(14)28/h5-9,13-15,20H,4,
    10-11H2,1-3H3,(H,24,29)(H
    ,25,35)(H,33,34)/t13-,14-
    ,15+,20-/m1/s1;
    IVBHGBMCVLDMKU-GXNBUGAJSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C
    (=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C
    )C(=O)O; O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccc
    cc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C;
    CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O
    )NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O; CCN1CCN
    (C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH]
    (N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O; CCN1C
    CN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(
    C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=
    O    		 Piperacillin;
    (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    42086
    WPQ    		 1 C14 H15 N O5 S InChI=1S/C14H15NO5S/c1-2-
    20-14(19)10-6-7-21-12(10)
    15-11(16)8-4-3-5-9(8)13(1
    7)18/h6-7H,2-5H2,1H3,(H,1
    5,16)(H,17,18);
    RJIGDIKBHOJJOS-UHFFFAOYSA-N    		 CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(=O)O; C
    COC(=O)c1ccsc1NC(=O)C=1CCCC=1C(=O)O; CCO
    C(=O)c1ccsc1NC(=O)C2=C(CCC2)C(O)=O    		 2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    42087
    WPR    		 1 C20 H20 N6 InChI=1S/C20H20N6/c1-12-1
    8(13(2)26(25-12)10-14-3-4
    -14)16-7-15(8-21-9-16)17-
    5-6-22-20-19(17)23-11-24-
    20/h5-9,11,14H,3-4,10H2,1
    -2H3,(H,22,23,24);
    AGXHDPYHRCHDBA-UHFFFAOYSA-N    		 Cc1c(c(n(n1)CC2CC2)C)c3cc(cnc3)c4ccnc5c4
    [nH]cn5; Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4
    ccnc5nc[nH]c45    		 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine
    42088
    WPS
    ZINC000004353708    		 2 C5 H6 N4 InChI=1S/C5H6N4/c1-3-4(2-
    6)5(7)9-8-3/h1H3,(H3,7,8,
    9);
    CRRHJAMDQMQGKG-UHFFFAOYSA-N    		 Cc1n[nH]c(N)c1C#N; Cc1c(c([nH]n1)N)C#N;
    n1nc(c(C#N)c1N)C    		 5-amino-3-methyl-1H-pyrazole-4-carbonitrile
    42089
    WPT
    CHEMBL207881
    ZINC000013831241    		 1 C22 H21 N O3 InChI=1S/C22H21NO3/c24-22
    (25)14-11-17-9-12-19(13-1
    0-17)23-16-18-5-4-8-21(15
    -18)26-20-6-2-1-3-7-20/h1
    -10,12-13,15,23H,11,14,16
    H2,(H,24,25);
    DGENZVKCTGIDRZ-UHFFFAOYSA-N    		 O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1;
    c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O
    )O; OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)
    cc1    		 3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
    42090
    WPU    		 1 C11 H8 Cl2 N2 O2 S InChI=1S/C11H8Cl2N2O2S/c1
    2-6-2-1-5(3-7(6)13)10-15-
    8(4-18-10)9(16)14-11(15)1
    7/h1-3,8,10H,4H2,(H,14,16
    ,17)/t8-,10-/m1/s1;
    ILQMZMXREJZGHA-PSASIEDQSA-N    		 Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O
    ; c1cc(c(cc1[C@@H]2N3[C@H](CS2)C(=O)NC3=
    O)Cl)Cl; Clc1ccc(cc1Cl)[CH]2SC[CH]3N2C(=
    O)NC3=O; Clc1ccc(cc1Cl)C1SCC2C(=O)NC(=O)
    N12; c1cc(c(cc1C2N3C(CS2)C(=O)NC3=O)Cl)C
    l    		 (3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione
    42091
    WPV
    ZINC000012370809    		 1 C6 H7 Br N2 InChI=1S/C6H7BrN2/c7-6-1-
    5(2-8)3-9-4-6/h1,3-4H,2,8
    H2;
    OQUHYNMITHDQLD-UHFFFAOYSA-N    		 c1c(cncc1Br)CN; n1cc(cc(c1)Br)CN; NCc1cn
    cc(Br)c1    		 1-(5-bromopyridin-3-yl)methanamine
    42092
    WPX    		 1 C23 H22 F N5 O2 InChI=1S/C23H22FN5O2/c1-1
    2-9-16(28-23(31)20(30)14-
    5-4-6-15(24)10-14)7-8-17(
    12)18-11-29(3)22-19(18)21
    (25)26-13(2)27-22/h4-11,2
    0,30H,1-3H3,(H,28,31)(H2,
    25,26,27)/t20-/m1/s1;
    NZUZHCPIKAILKT-HXUWFJFHSA-N    		 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C
    (c4cccc(c4)F)O; Fc1cccc(c1)C(O)C(=O)Nc1c
    cc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1; Cn1cc(
    c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c
    (N)nc(C)nc14; Cn1cc(c2ccc(NC(=O)[CH](O)c
    3cccc(F)c3)cc2C)c4c(N)nc(C)nc14; Cc1cc(c
    cc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c
    4cccc(c4)F)O    		 (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
    42093
    WPY
    ZINC000000125033    		 1 C5 H6 N2 O S InChI=1S/C5H6N2OS/c1-4(8)
    7-5-6-2-3-9-5/h2-3H,1H3,(
    H,6,7,8);
    WXPLRSVMGRAIGW-UHFFFAOYSA-N    		 n1c(NC(=O)C)scc1; CC(=O)Nc1nccs1; CC(=O)
    Nc1sccn1    		 N-(1,3-thiazol-2-yl)acetamide
    42094
    WPZ
    CHEMBL1533462
    ZINC000015986903    		 1 C10 H9 N3 O InChI=1S/C10H9N3O/c1-7-10
    (14)11-9(13-12-7)8-5-3-2-
    4-6-8/h2-6H,1H3,(H,11,13,
    14);
    GQOHHBLOVGBIIF-UHFFFAOYSA-N    		 Oc1nc(nnc1C)c1ccccc1; Cc1c(nc(nn1)c2cccc
    c2)O; Cc1nnc(nc1O)c2ccccc2    		 6-methyl-3-phenyl-1,2,4-triazin-5-ol
    42095
    WQ1
    ZINC000001656171    		 1 C7 H9 N O InChI=1S/C7H9NO/c1-6-2-3-
    8-4-7(6)5-9/h2-4,9H,5H2,1
    H3;
    YZWSTKQAGIQVJK-UHFFFAOYSA-N    		 Cc1ccncc1CO; n1cc(CO)c(cc1)C (4-methylpyridin-3-yl)methanol
    42096
    WQ2    		 1 C24 H22 F3 N5 O2 InChI=1S/C24H22F3N5O2/c1-
    12-9-16(31-23(34)20(33)14
    -5-4-6-15(10-14)24(25,26)
    27)7-8-17(12)18-11-32(3)2
    2-19(18)21(28)29-13(2)30-
    22/h4-11,20,33H,1-3H3,(H,
    31,34)(H2,28,29,30)/t20-/
    m1/s1;
    GSRBTRZCHOMAAI-HXUWFJFHSA-N    		 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[
    C@@H](c4cccc(c4)C(F)(F)F)O; Cc1cc(ccc1c2
    cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C
    (F)(F)F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cc
    cc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14; FC(
    F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3
    nc(C)nc(N)c32)c(C)c1; Cn1cc(c2ccc(NC(=O)
    [C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc
    (C)nc14    		 (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
    42097
    WQ3    		 1 C16 H14 Cl N3 O4 InChI=1S/C16H14ClN3O4/c1-
    8-18-15(24-20-8)12-6-5-9(
    17)7-13(12)19-14(21)10-3-
    2-4-11(10)16(22)23/h5-7H,
    2-4H2,1H3,(H,19,21)(H,22,
    23);
    ITTMFAALHYWDBB-UHFFFAOYSA-N    		 Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)
    O)Cl; Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCC
    C=1C(=O)O; Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C
    3=C(CCC3)C(O)=O    		 2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    42098
    WQ4
    ZINC000000335545    		 1 C5 H5 N3 O InChI=1S/C5H5N3O/c1-3-8-4
    (2-6)5(7)9-3/h7H2,1H3;
    OVIXKBXQNCJGDG-UHFFFAOYSA-N    		 Cc1nc(c(o1)N)C#N; N#Cc1c(oc(n1)C)N; Cc1o
    c(N)c(n1)C#N    		 5-amino-2-methyl-1,3-oxazole-4-carbonitrile
    42099
    WQ6    		 1 C20 H27 N5 O3 S InChI=1S/C20H27N5O3S/c1-1
    4-4-3-9-25(14)19(26)15-5-
    6-16-13-21-20(23-18(16)12
    -15)22-17-7-10-24(11-8-17
    )29(2,27)28/h5-6,12-14,17
    H,3-4,7-11H2,1-2H3,(H,21,
    22,23)/t14-/m0/s1;
    YDWWYYKRPBLWJY-AWEZNQCLSA-N    		 C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S
    ](C)(=O)=O)nc3c2; O=S(C)(=O)N1CCC(Nc2nc3
    cc(ccc3cn2)C(=O)N2CCCC2C)CC1; CC1CCCN1C(
    =O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C
    ; C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CC
    N(CC4)S(=O)(=O)C; C[CH]1CCCN1C(=O)c2ccc3
    cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2    		 (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
    42100
    WQ7
    CHEMBL4578665
    ZINC000022220049    		 1 C7 H10 N2 O InChI=1S/C7H10N2O/c8-4-6-
    9-5-2-1-3-7(9)10/h1-3,5H,
    4,6,8H2;
    IZSOENLZRWXCER-UHFFFAOYSA-N    		 NCCN1C(C=CC=C1)=O; C1=CC(=O)N(C=C1)CCN;
    NCCN1C=CC=CC1=O    		 1-(2-aminoethyl)pyridin-2(1H)-one
    42101
    WQ8    		 1 C15 H15 N O2 S InChI=1S/C15H15NO2S/c17-1
    5(18)13-9-6-5-8(7-9)12(13
    )14-16-10-3-1-2-4-11(10)1
    9-14/h1-4,8-9,12-13H,5-7H
    2,(H,17,18)/t8-,9+,12+,13
    +/m0/s1;
    SEAHMXJMFDLNIE-HIAZDOBYSA-N    		 c1ccc2c(c1)nc(s2)[C@@H]3[C@H]4CC[C@H](C4
    )[C@H]3C(=O)O; OC(=O)[CH]1[CH]2CC[CH](C2
    )[CH]1c3sc4ccccc4n3; OC(=O)[C@@H]1[C@@H]
    2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3; c1ccc2
    c(c1)nc(s2)C3C4CCC(C4)C3C(=O)O; O=C(O)C1
    C2CCC(C2)C1c1nc2ccccc2s1    		 (1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
    42102
    WQA
    ZINC000018556296    		 1 C6 H6 N4 InChI=1S/C6H6N4/c7-5-1-4-
    2-9-10-6(4)8-3-5/h1-3H,7H
    2,(H,8,9,10);
    OVICNYHPCJRQEY-UHFFFAOYSA-N    		 n1c2c(cc(N)c1)cnn2; c1c2c[nH]nc2ncc1N; N
    c1cnc2n[nH]cc2c1    		 2H-pyrazolo[3,4-b]pyridin-5-amine
    42103
    WQB    		 2 C21 H23 F6 N O3 S InChI=1S/C21H23F6NO3S/c1-
    2-3-4-8-15-28(32(30,31)18
    -9-6-5-7-10-18)17-13-11-1
    6(12-14-17)19(29,20(22,23
    )24)21(25,26)27/h5-7,9-14
    ,29H,2-4,8,15H2,1H3;
    SASBEAQTFLSSHQ-UHFFFAOYSA-N    		 CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
    )S(=O)(=O)c2ccccc2; CCCCCCN(c1ccc(cc1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
    ; O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F
    )F)C(F)(F)F)c1ccccc1    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
    42104
    WQC    		 1 C12 H11 N O3 S2 InChI=1S/C12H11NO3S2/c1-1
    6-8-3-2-4-9(5-8)17-7-11-1
    3-10(6-18-11)12(14)15/h2-
    6H,7H2,1H3,(H,14,15);
    UBUTXTKFOKXVRZ-UHFFFAOYSA-N    		 COc1cccc(SCc2scc(n2)C(O)=O)c1; COc1cccc(
    c1)SCc2nc(cs2)C(=O)O; O=C(O)c1csc(CSc2cc
    cc(OC)c2)n1    		 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid
    42105
    WQD
    ZINC000030730266    		 2 C15 H23 N3 O16 P2 InChI=1S/C15H23N3O16P2/c1
    9-5-16-6-3-30-14(12(24)9(
    6)21)33-36(28,29)34-35(26
    ,27)31-4-7-10(22)11(23)13
    (32-7)18-2-1-8(20)17-15(1
    8)25/h1-2,5-7,9-14,21-24H
    ,3-4H2,(H,16,19)(H,26,27)
    (H,28,29)(H,17,20,25)/t6-
    ,7+,9-,10+,11+,12+,13+,14
    +/m0/s1;
    QGYFHZBDXXNYAX-RTXATJJPSA-N    		 C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C
    (O2)N3C=CC(=O)NC3=O)O)O)O)O)NC=O; C1[C@@
    H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)
    (O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)O)O)NC=O; O[CH]1[CH](O)[CH
    ](OC[CH]1NC=O)O[P](O)(=O)O[P](O)(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O;
    C(OP(OP(O)(=O)OC1C(O)C(O)C(NC=O)CO1)(=O)
    O)C3C(C(O)C(N2C=CC(NC2=O)=O)O3)O; O[C@@H
    ]1[C@@H](O)[C@H](OC[C@@H]1NC=O)O[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)N3C=CC(=O)NC3=O    		 UDP-4-deoxy-4-formamido-beta-L-arabinopyranose;
    [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S})-5-formamido-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    42106
    WQF    		 7 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-4,10,14-15H,1,5-
    6H2,2H3,(H,16,17)(H2,18,1
    9,20)/t10-/m0/s1;
    HVUNMKYNYWDWQK-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O
    )c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=
    C)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C=C)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)
    O)CN[C@@H](C=C)C(=O)O)O; Oc1c(CNC(C=C)C(
    =O)O)c(cnc1C)COP(=O)(O)O    		 (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
    42107
    WQG
    CHEMBL266540
    ZINC000017970819    		 3 C8 H6 N2 O InChI=1S/C8H6N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    H,(H,9,10,11);
    QMNUDYFKZYBWQX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC=N2; N2C=Nc1c(cccc1)C2
    =O; O=C1NC=Nc2ccccc12    		 quinazolin-4(3H)-one
    42108
    WQH    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-11-
    7-8-12(10-15-16-18-19-17-
    15)9-14(11)20-13-5-3-2-4-
    6-13/h2-9H,10H2,1H3,(H,16
    ,17,18,19);
    VNKDKYCIFGXJHT-UHFFFAOYSA-N    		 Cc1ccc(cc1Oc1ccccc1)Cc1nnn[NH]1; Cc1ccc(
    Cc2[nH]nnn2)cc1Oc3ccccc3; Cc1ccc(cc1Oc2c
    cccc2)Cc3[nH]nnn3    		 5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole
    42109
    WQJ
    ZINC000034478730    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c9-7-3-
    6-5-11-2-1-8(6)10-4-7/h3-
    4H,1-2,5,9H2;
    MDASSZXVCIBITR-UHFFFAOYSA-N    		 Nc1cnc2CCOCc2c1; Nc2cnc1CCOCc1c2; c1c(cn
    c2c1COCC2)N    		 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine
    42110
    WQK    		 1 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-1
    4-11-18(31(29,30)23-3)8-9
    -19(14)25-22-24-13-17-7-6
    -16(12-20(17)26-22)21(28)
    27-10-4-5-15(27)2/h6-9,11
    -13,15,23H,4-5,10H2,1-3H3
    ,(H,24,25,26)/t15-/m0/s1;
    PPNFYCHMLYDQET-HNNXBMFYSA-N    		 CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O
    )N4CCC[C@@H]4C)c(C)c1; Cc1cc(ccc1Nc2ncc3
    ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
    ; CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(
    =O)N4CCC[CH]4C)c(C)c1; CC1CCCN1C(=O)c1cc
    2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1; Cc1
    cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(
    =O)(=O)NC    		 N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
    42111
    WQL    		 1 C18 H22 N2 O4 InChI=1S/C18H22N2O4/c1-5-
    10-18(12(2)3)15(21)19-17(
    23)20(16(18)22)11-13-6-8-
    14(24-4)9-7-13/h5-9,12H,1
    ,10-11H2,2-4H3,(H,19,21,2
    3)/t18-/m0/s1;
    UHJJEIBRDLPXDT-SFHVURJKSA-N    		 CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)
    CC=C; CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2cc
    c(cc2)OC)CC=C; COc1ccc(CN2C(=O)NC(=O)[C]
    (CC=C)(C(C)C)C2=O)cc1; COc1ccc(CN2C(=O)N
    C(=O)[C@](CC=C)(C(C)C)C2=O)cc1; CC(C)C1(
    CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O    		 (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
    42112
    WQM    		 1 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-8-7(
    11)5-2-3-6(10)9-4-5/h2-5H
    ,1H3,(H,8,11)/t5-/m0/s1;
    VENCKILMSBWPLT-YFKPBYRVSA-N    		 CNC(=O)C1C=CC(=O)N=C1; CNC(=O)[C@H]1C=CC
    (=O)N=C1; N(C)C(=O)C1C=CC(N=C1)=O; CNC(=
    O)[CH]1C=CC(=O)N=C1    		 (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide
    42113
    WQO    		 1 C17 H15 N O5 InChI=1S/C17H15NO5/c18-10
    -5-6-12(14(19)8-10)17(22)
    23-15-11-4-2-1-3-9(11)7-1
    3(15)16(20)21/h1-6,8,13,1
    5,19H,7,18H2,(H,20,21)/t1
    3-,15-/m0/s1;
    DWGIEIVAFVJIQU-ZFWWWQNUSA-N    		 c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3
    O)N)C(=O)O; Nc1ccc(c(O)c1)C(=O)O[C@@H]2[
    C@H](Cc3ccccc23)C(O)=O; Nc1ccc(c(O)c1)C(
    =O)OC1c2ccccc2CC1C(=O)O; Nc1ccc(c(O)c1)C
    (=O)O[CH]2[CH](Cc3ccccc23)C(O)=O; c1ccc2
    c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O    		 (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
    42114
    WQP
    ZINC000058649955    		 1 C11 H22 N O12 P InChI=1S/C11H22NO12P/c1-4
    (14)12-8(10(18)9(17)6(16)
    3-13)5(15)2-7(11(19)20)24
    -25(21,22)23/h5-10,13,15-
    18H,2-3H2,1H3,(H,12,14)(H
    ,19,20)(H2,21,22,23)/t5-,
    6+,7+,8+,9+,10+/m0/s1;
    SQZISPQQTAMDAM-IHICSVBISA-N    		 CC(=O)NC(C(CC(C(=O)O)OP(=O)(O)O)O)C(C(C(
    CO)O)O)O; CC(=O)N[C@H]([C@H](C[C@H](C(=O
    )O)OP(=O)(O)O)O)[C@H]([C@@H]([C@@H](CO)O
    )O)O; O=P(O)(O)OC(C(=O)O)CC(O)C(NC(=O)C)
    C(O)C(O)C(O)CO; CC(=O)N[CH]([CH](O)C[CH]
    (O[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH](
    O)CO; CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P]
    (O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O
    )CO    		 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID
    42115
    WQQ
    CHEMBL3617963
    ZINC000114091998    		 1 C26 H24 Cl N3 O5 S InChI=1S/C26H24ClN3O5S/c1
    -15-24(17(3)35-29-15)22-1
    3-23(26(32)30(16(22)2)20-
    7-5-6-19(27)12-20)25(31)2
    8-14-18-8-10-21(11-9-18)3
    6(4,33)34/h5-13H,14H2,1-4
    H3,(H,28,31);
    QYWSDDYRNPGJNA-UHFFFAOYSA-N    		 Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3
    ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C; Cc1on
    c(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(c
    c3)[S](C)(=O)=O)c4cccc(Cl)c4    		 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
    42116
    WQR    		 2 C30 H48 O2 InChI=1S/C30H48O2/c1-20(2
    )9-8-10-21(3)22-14-18-30(
    19-31)24-11-12-25-27(4,5)
    26(32)15-16-28(25,6)23(24
    )13-17-29(22,30)7/h9,19,2
    1-22,25-26,32H,8,10-18H2,
    1-7H3/t21-,22-,25+,26+,28
    -,29-,30-/m1/s1;
    PGGIMLIQOHYFIS-PUXRVUTHSA-N    		 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC
    (C4(C)C)O)C)C)C=O; C[C@H](CCC=C(C)C)[C@H
    ]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)C
    C[C@H](O)C(C)(C)[C@@H]4CC3; C[C@H](CCC=C
    (C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@
    H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O; C/C
    (C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O
    )C4(C)C)C=3CCC12C; C[CH](CCC=C(C)C)[CH]1
    CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O
    )C(C)(C)[CH]4CC3    		 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
    42117
    WQS
    ZINC000100056944    		 1 C10 H8 F N O3 InChI=1S/C10H8FNO3/c11-5-
    1-2-8-6(3-5)7(4-9(13)14)1
    0(15)12-8/h1-3,7H,4H2,(H,
    12,15)(H,13,14)/t7-/m0/s1;
    GOJAJUSLXBXIJY-ZETCQYMHSA-N    		 c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O; OC(=
    O)C[CH]1C(=O)Nc2ccc(F)cc12; OC(=O)C[C@@H
    ]1C(=O)Nc2ccc(F)cc12; c1cc2c(cc1F)C(C(=O
    )N2)CC(=O)O    		 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
    42118
    WQU    		 2 C24 H32 N4 O7 InChI=1S/C24H32N4O7/c29-1
    5-21-23(31)24(32)22(30)14
    -27(21)13-17-3-1-2-16(10-
    17)12-25-19-5-4-18(11-20(
    19)28(33)34)26-6-8-35-9-7
    -26/h1-5,10-11,21-25,29-3
    2H,6-9,12-15H2/t21-,22+,2
    3-,24-/m1/s1;
    PHNSFXOWQRZVGC-UEQSERJNSA-N    		 c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc(
    cc3[N+](=O)[O-])N4CCOCC4; OCC1C(O)C(O)C(
    O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)
    N1CCOCC1; c1cc(cc(c1)CN2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[
    O-])N4CCOCC4; OC[CH]1[CH](O)[CH](O)[CH](
    O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4C
    COCC4)c2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@
    H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)
    N4CCOCC4)c2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    42119
    WQV
    ZINC000067936997    		 1 C7 H7 Br N2 O2 InChI=1S/C7H7BrN2O2/c1-4(
    11)10-6-2-5(8)3-9-7(6)12/
    h2-3H,1H3,(H,9,12)(H,10,1
    1);
    DZPXAAPHBCJNCQ-UHFFFAOYSA-N    		 N1C(=O)C(NC(=O)C)=CC(=C1)Br; CC(=O)NC1=C
    C(=CNC1=O)Br    		 N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
    42120
    WQW    		 3 C17 H24 Cl N5 InChI=1S/C17H22ClN5/c18-1
    5-12-13-11-14(22-7-3-19-4
    -8-22)1-2-16(13)21-17(15)
    23-9-5-20-6-10-23/h1-2,11
    -12,19-20H,3-10H2/p+2;
    WOZFYSNOHHYUAU-UHFFFAOYSA-P    		 Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+
    ]CC4; c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4
    CC[NH2+]CC4)Cl    		 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
    42121
    WQY
    CHEMBL4556301
    ZINC000004854975    		 1 C10 H10 N2 InChI=1S/C10H10N2/c11-6-8
    -5-9-3-1-2-4-10(9)12-7-8/
    h1-5,7H,6,11H2;
    VKKZSJQQRIGUIE-UHFFFAOYSA-N    		 n2c1ccccc1cc(CN)c2; c1ccc2c(c1)cc(cn2)CN
    ; NCc1cnc2ccccc2c1    		 1-(quinolin-3-yl)methanamine
    42122
    WQZ    		 2 C25 H29 N3 O6 InChI=1S/C25H29N3O6/c26-1
    0-18-7-19(23-15-33-4-5-34
    -23)9-20(8-18)27-11-16-2-
    1-3-17(6-16)12-28-13-22(3
    0)25(32)24(31)21(28)14-29
    /h1-3,6-9,15,21-22,24-25,
    27,29-32H,4-5,11-14H2/t21
    -,22+,24-,25-/m1/s1;
    WVBGDIPNZUPYGG-PEISPCAHSA-N    		 OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(
    C#N)c1)C1=COCCO1; c1cc(cc(c1)CN2C[C@@H](
    [C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3
    )C4=COCCO4)C#N; OC[C@@H]1[C@@H](O)[C@H](
    O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=CO
    CCO4)C#N)c2; c1cc(cc(c1)CN2CC(C(C(C2CO)O
    )O)O)CNc3cc(cc(c3)C4=COCCO4)C#N; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(c
    c(c3)C4=COCCO4)C#N)c2    		 (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
    42123
    WR1
    DB08732
    ZINC000016052314    		 2 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-16
    (20(26)12-13-25)23-21(27)
    19(14-17-8-4-2-5-9-17)24-
    22(28)29-15-18-10-6-3-7-1
    1-18/h2-11,16,19,25H,12-1
    5H2,1H3,(H,23,27)(H,24,28
    )/t16-,19+/m1/s1;
    UUOOAGBWJUGBMV-APWZRJJASA-N    		 CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2
    ccccc2; O=C(CCO)C(NC(=O)C(NC(=O)OCc1cccc
    c1)Cc2ccccc2)C; C[C@H](C(=O)CCO)NC(=O)[C
    @H](Cc1ccccc1)NC(=O)OCc2ccccc2; C[C@@H](
    NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C
    (=O)CCO; C[CH](NC(=O)[CH](Cc1ccccc1)NC(=
    O)OCc2ccccc2)C(=O)CCO    		 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
    42124
    WR2
    DB08733
    ZINC000053683325    		 4 C20 H33 N5 O5 S InChI=1S/C20H33N5O5S/c1-1
    1(2)9-12(15(26)24-14(17(2
    8)21-6)20(3,4)5)13(16(27)
    25-30)10-23-18(29)19-22-7
    -8-31-19/h7-8,11-14,30H,9
    -10H2,1-6H3,(H,21,28)(H,2
    3,29)(H,24,26)(H,25,27)/t
    12-,13+,14-/m1/s1;
    GAHIXYNNFMCKFQ-HZSPNIEDSA-N    		 CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC
    (C(=O)NC)C(C)(C)C; CNC(=O)[C@@H](NC(=O)[
    C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO
    )C(C)(C)C; O=C(NCC(C(=O)NO)C(C(=O)NC(C(=
    O)NC)C(C)(C)C)CC(C)C)c1nccs1; CC(C)C[C@H
    ]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@
    H](C(=O)NC)C(C)(C)C; CNC(=O)[CH](NC(=O)[
    CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C
    (C)(C)C    		 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
    42125
    WR6    		 2 C40 H79 O10 P InChI=1S/C40H79O10P/c1-3-
    5-7-9-11-13-14-15-16-17-1
    8-19-20-21-22-23-24-26-28
    -30-32-40(44)50-38(36-49-
    51(45,46)48-34-37(42)33-4
    1)35-47-39(43)31-29-27-25
    -12-10-8-6-4-2/h37-38,41-
    42H,3-36H2,1-2H3,(H,45,46
    )/t37-,38-/m1/s1;
    QVTMHGKJALUQCM-XPSQVAKYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O
    )CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O; CCC
    CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC
    CCCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCC
    CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC
    )COP(=O)(O)OCC(CO)O; CCCCCCCCCCCCCCCCCCC
    CCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O
    )(=O)OC[C@H](O)CO    		 [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
    42126
    WR7
    ZINC000008434967    		 1 C13 H14 Cl3 N7 O4 InChI=1S/C13H14Cl3N7O4/c1
    -8-19-7-9(23(25)26)22(8)5
    -6-27-12(24)21-10(13(14,1
    5)16)20-11-17-3-2-4-18-11
    /h2-4,7,10H,5-6H2,1H3,(H,
    21,24)(H,17,18,20)/t10-/m
    1/s1;
    ZEXHXVOGJFGTRX-SNVBAGLBSA-N    		 Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn
    2)[N+](=O)[O-]; Cc1ncc(n1CCOC(=O)N[C@@H]
    (Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O; Cc1
    ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)C
    l)[N+]([O-])=O; Cc1ncc(n1CCOC(=O)N[C@H](
    C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]; ClC(
    Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N
    +]([O-])=O    		 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;
    apcin
    42127
    WR8    		 0 C17 H21 N7 S InChI=1S/C17H21N7S/c1-18-
    15-11-5-3-2-4-10(11)12-13
    -14(25-17(12)20-15)16(22-
    23-21-13)24-8-6-19-7-9-24
    /h19H,2-9H2,1H3,(H,18,20);
    KOWHYIUBBFEWRP-UHFFFAOYSA-N    		 CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5; C
    Nc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1; CN
    c1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2    		 N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
    42128
    WR9    		 3 C24 H31 N3 O4 InChI=1S/C24H31N3O4/c1-2-
    18(14-21(25)28)26-22(29)2
    0-4-3-13-27(20)23(30)24(1
    1-12-24)17-7-9-19(10-8-17
    )31-15-16-5-6-16/h2,7-10,
    16,18,20H,1,3-6,11-15H2,(
    H2,25,28)(H,26,29)/t18-,2
    0+/m1/s1;
    SOCJRKDNYUYZLL-QUCCMNQESA-N    		 C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[CH](NC
    (=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)
    cc3)C=C; C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[C@H](N
    C(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC
    4)cc3)C=C; O=C(NC(C=C)CC(N)=O)C1CCCN1C(=
    O)C1(CC1)c1ccc(OCC2CC2)cc1    		 N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    42129
    WRA
    CHEMBL129788
    DB08734
    ZINC000003581056    		 6 C14 H18 Cl3 N5 O2 InChI=1S/C14H18Cl3N5O2/c1
    -14(2)21-12(18)20-13(19)2
    2(14)24-5-3-4-23-11-7-9(1
    6)8(15)6-10(11)17/h6-7H,3
    -5H2,1-2H3,(H4,18,19,20,2
    1);
    MJZJYWCQPMNPRM-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)
    N)C; CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(
    Cl)cc2Cl; Clc2cc(OCCCON1C(=NC(=NC1(C)C)N
    )N)c(Cl)cc2Cl    		 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE;
    4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
    42130
    WRB
    CHEMBL126726
    DB04007
    ZINC000002046960    		 1 C14 H20 Br N5 O2 InChI=1S/C14H20BrN5O2/c1-
    14(2)19-12(16)18-13(17)20
    (14)22-9-3-8-21-11-6-4-10
    (15)5-7-11/h4-7H,3,8-9H2,
    1-2H3,(H4,16,17,18,19);
    MPXYCOHVHSXSDC-UHFFFAOYSA-N    		 Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2; C
    C1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C; CC
    1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2    		 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE;
    BROMO-WR99210
    42131
    WRC    		 13 C20 H21 F3 N2 O3 InChI=1S/C20H21F3N2O3/c1-
    20(2,3)10-16(26)24-18(19(
    27)25-28)12-6-4-11(5-7-12
    )13-8-14(21)17(23)15(22)9
    -13/h4-9,18,28H,10H2,1-3H
    3,(H,24,26)(H,25,27)/t18-
    /m1/s1;
    NRAVUPOEFDEIOQ-GOSISDBHSA-N    		 CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)
    c2cc(F)c(F)c(F)c2; Fc1cc(cc(F)c1F)c1ccc(
    cc1)C(NC(=O)CC(C)(C)C)C(=O)NO; CC(C)(C)C
    C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O
    )NO; CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(c
    c1)c2cc(F)c(F)c(F)c2; CC(C)(C)CC(=O)N[C@
    H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
    42132
    WRD
    ZINC000034206219    		 1 C10 H13 N O InChI=1S/C10H13NO/c11-9-5
    -1-4-8-7(9)3-2-6-10(8)12/
    h2-3,6,9,12H,1,4-5,11H2/t
    9-/m1/s1;
    JGBIMURCUPHILK-SECBINFHSA-N    		 c1cc2c(c(c1)O)CCCC2N; c1cc2c(c(c1)O)CCC[
    C@H]2N; NC2CCCc1c(cccc12)O; N[C@@H]1CCCc
    2c(O)cccc12; N[CH]1CCCc2c(O)cccc12    		 (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol
    42133
    WRE    		 2 C18 H22 F3 N7 O InChI=1S/C18H22F3N7O/c1-1
    2-2-5-28(12)17-24-14(8-15
    (25-17)18(19,20)21)13-9-2
    3-27(10-13)11-16(29)26-6-
    3-22-4-7-26/h8-10,12,22H,
    2-7,11H2,1H3/t12-/m0/s1;
    HAUDFIFEGDNKJX-LBPRGKRZSA-N    		 O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)
    F)N1CCNCC1; C[C@H]1CCN1c2nc(cc(n2)C(F)(F
    )F)c3cnn(CC(=O)N4CCNCC4)c3; CC1CCN1c2nc(
    cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4;
    C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)
    CC(=O)N4CCNCC4; C[CH]1CCN1c2nc(cc(n2)C(F
    )(F)F)c3cnn(CC(=O)N4CCNCC4)c3    		 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
    42134
    WRF
    CHEMBL311617
    ZINC000000967769    		 3 C12 H12 N InChI=1S/C12H12N/c1-13-9-
    7-12(8-10-13)11-5-3-2-4-6
    -11/h2-10H,1H3/q+1;
    FMGYKKMPNATWHP-UHFFFAOYSA-N    		 C[n+]1ccc(cc1)c2ccccc2; C[n+]1ccc(cc1)c1
    ccccc1    		 1-methyl-4-phenylpyridin-1-ium
    42135
    WRG
    CHEMBL493316
    ZINC000024974897    		 2 C20 H30 N6 O5 InChI=1S/C20H30N6O5/c1-13
    (27)24-15(10-7-11-23-19(2
    1)25-20(31)22-2)17(28)26(
    3)16(18(29)30)12-14-8-5-4
    -6-9-14/h4-6,8-9,15-16H,7
    ,10-12H2,1-3H3,(H,24,27)(
    H,29,30)(H4,21,22,23,25,3
    1)/t15-,16-/m0/s1;
    NXHZAKRRBAPHDQ-HOTGVXAUSA-N    		 CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)
    [C@@H](Cc1ccccc1)C(O)=O; O=C(NC)NC(=[N@H
    ])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc
    1)C; CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C
    )C(Cc1ccccc1)C(=O)O; [H]/N=C(\NCCC[C@@H]
    (C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)
    C)/NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC(C)
    =O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O    		 (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
    42136
    WRH    		 4 C19 H33 N3 O6 InChI=1S/C19H33N3O6/c1-5-
    9-20-17(25)14(23)11-15(24
    )21-16(12(3)6-2)18(26)22-
    10-7-8-13(22)19(27)28-4/h
    12-14,16,23H,5-11H2,1-4H3
    ,(H,20,25)(H,21,24)/t12-,
    13-,14-,16-/m0/s1;
    BPKXMNJKFGYWKB-YXWQFLTLSA-N    		 CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C
    (=O)OC)O; CCCNC(=O)[CH](O)CC(=O)N[CH]([C
    H](C)CC)C(=O)N1CCC[CH]1C(=O)OC; CCCNC(=O
    )[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O
    )N1CCC[C@H]1C(=O)OC; CCCNC(=O)[C@H](CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    =O)OC)O    		 methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;
    CA-074 methyl ester (bound)
    42137
    WRI    		 11 C21 H23 N3 InChI=1S/C21H23N3/c1-13-1
    0-21(23)24-20-12-16(8-9-1
    7(13)20)15-7-6-14-4-2-3-5
    -19(22)18(14)11-15/h6-12,
    19H,2-5,22H2,1H3,(H2,23,2
    4)/t19-/m0/s1;
    GORDHKJSCQTIOT-IBGZPJMESA-N    		 NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1;
    Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4
    c3; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N
    )c4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CC
    CC4)N)N; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C
    @H](CCCC4)N)N    		 (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
    42138
    WRJ
    ZINC000002023861    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c11-10(
    12)8-5-7-3-1-2-4-9(7)13-6
    -8/h1-5H,6H2,(H2,11,12);
    UVEVMKODWDQIAN-UHFFFAOYSA-N    		 c1cccc2c1C=C(C(=O)N)CO2; NC(=O)C1=Cc2ccc
    cc2OC1; c1ccc2c(c1)C=C(CO2)C(=O)N    		 2H-1-benzopyran-3-carboxamide
    42139
    WRK    		 1 C43 H41 Fe N4 O5 InChI=1S/C43H42N4O5.Fe/c1
    -7-30-24(3)34-19-35-26(5)
    32(14-16-42(49)50)39(46-3
    5)22-41-33(15-17-43(51)52
    )27(6)40(47(41)23-29(48)1
    8-28-12-10-9-11-13-28)21-
    38-31(8-2)25(4)36(45-38)2
    0-37(30)44-34;/h7-13,19-2
    2H,1-2,14-18,23H2,3-6H3,(
    H3,44,45,46,49,50,51,52);
    /q;+2/p-1/b34-19-,35-19-,
    36-20-,37-20-,38-21-,39-2
    2-,40-21-,41-22-;;
    ISLBRLBQTVPQLF-SCENSBSMSA-M    		 Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O
    )Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N
    76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)
    C; CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4c
    cccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)
    c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C; O=C(O)
    CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(
    C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(
    =O)Cc1ccccc1)N7[Fe](n43)N5=6; CC1=C(CCC(
    O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\
    c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(
    =C7C)C=C)/C(=C3CCC(O)=O)C; Cc1c2n3c(c1C=
    C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C
    (=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C
    )C)CCC(=O)O)CCC(=O)O)C    		 [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
    42140
    WRL    		 2 C22 H25 Cl2 N3 O4 S InChI=1S/C22H25Cl2N3O4S/c
    1-14(19-5-2-3-8-25-19)26-
    12-15(13-28)20-6-4-7-21(2
    2(26)29)27(20)32(30,31)18
    -10-16(23)9-17(24)11-18/h
    2-3,5,8-11,14-15,20-21,28
    H,4,6-7,12-13H2,1H3/t14-,
    15+,20+,21-/m0/s1;
    UHJFWSJLAJJMIN-RSMHBEIYSA-N    		 C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@
    H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO;
    CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)
    c4cc(cc(c4)Cl)Cl)CO; C[CH](N1C[CH](CO)[C
    H]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
    )C1=O)c4ccccn4; C[C@H](N1C[C@H](CO)[C@H]
    2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)
    C1=O)c4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    42141
    WRM
    ZINC000007454071    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-11-
    10(14)6-13-7-12-8-4-2-3-5
    -9(8)13/h2-5,7H,6H2,1H3,(
    H,11,14);
    FLYQCADZXXOQSG-UHFFFAOYSA-N    		 CNC(=O)Cn1cnc2ccccc12; n1(CC(=O)NC)cnc2c
    cccc12; CNC(=O)Cn1cnc2c1cccc2    		 2-(1H-benzimidazol-1-yl)-N-methylacetamide
    42142
    WRN
    CHEMBL2321985
    ZINC000000156915    		 1 C10 H6 N2 O InChI=1S/C10H6N2O/c11-6-8
    -5-4-7-2-1-3-9(13)10(7)12
    -8/h1-5,13H;
    KUQKKIBQVSFDHX-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C#N; Oc1cccc2ccc(nc12
    )C#N; Oc1cccc2ccc(C#N)nc12    		 8-hydroxyquinoline-2-carbonitrile
    42143
    WRO
    CHEMBL3990140
    ZINC000095920705    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)8-3-1-2-7(6-8)4
    -5-9-10(12(21)22)18-13(23
    )19-11(9)20/h1-3,6H,4-5H2
    ,(H,21,22)(H2,18,19,20,23
    );
    KJPHDCMBIHOWFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C
    (=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    (c2)C(F)(F)F; OC(=O)C1=C(CCc2cccc(c2)C(F
    )(F)F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    42144
    WRP
    ZINC000098209581    		 0 C16 H22 N2 O4 InChI=1S/C16H22N2O4/c1-9(
    19)16(2,3)18-8-11(14(20)1
    3(17)15(21)22)10-6-4-5-7-
    12(10)18/h4-9,13-14,19-20
    H,17H2,1-3H3,(H,21,22)/t9
    -,13+,14-/m1/s1;
    KBGRLEDLMUJSBM-BIGNPOOSSA-N    		 O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)
    C; CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N
    )O)O; C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)
    C(O)=O)c2ccccc12; C[C@@H](O)C(C)(C)n1cc(
    [C@@H](O)[C@H](N)C(O)=O)c2ccccc12; C[C@H
    ](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=
    O)O)N)O)O    		 (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
    42145
    WRQ
    ZINC000001532061    		 2 C9 H15 N5 O7 S2 InChI=1S/C9H15N5O7S2/c1-1
    4(22(4,16)17)23(18,19)13-
    9(15)12-8-10-6(20-2)5-7(1
    1-8)21-3/h5H,1-4H3,(H2,10
    ,11,12,13,15);
    CTTHWASMBLQOFR-UHFFFAOYSA-N    		 COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C
    )(=O)=O)n1; O=C(Nc1nc(cc(OC)n1)OC)NS(=O)
    (=O)N(C)S(C)(=O)=O; CN(S(=O)(=O)C)S(=O)(
    =O)NC(=O)Nc1nc(cc(n1)OC)OC    		 N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide
    42146
    WRR    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m0/s1;
    ZUJMMGHIYSAEOU-SWLSCSKDSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=
    O)O)O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3c
    cccc3OC2=O; C[C@H](O)C[C@H](c1ccccc1)C2=
    C(O)c3ccccc3OC2=O; O=C2Oc1ccccc1C(O)=C2C
    (c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN R-(+)
    42147
    WRS    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m1/s1;
    ZUJMMGHIYSAEOU-DOMZBBRYSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3
    ccccc3OC2=O; C[C@H](C[C@@H](c1ccccc1)C2=
    C(c3ccccc3OC2=O)O)O; O=C2Oc1ccccc1C(O)=C
    2C(c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN S-(-)
    42148
    WRT    		 1 C23 H29 N5 O5 Tb InChI=1S/C23H31N5O5.Tb/c2
    9-15-3-8-26-9-11-27(16-18
    -4-1-6-20(24-18)22(30)31)
    13-14-28(12-10-26)17-19-5
    -2-7-21(25-19)23(32)33;/h
    1-2,4-7,29H,3,8-17H2,(H,3
    0,31)(H,32,33);/q;+10/p-2;
    JLGGHJSBQXXDKT-UHFFFAOYSA-L    		 c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(c
    ccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC
    9)CCCO; OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O
    [Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34    		 TbXo4-OH
    42149
    WRU    		 1 C18 H20 N2 InChI=1S/C18H20N2/c1-19-1
    0-11-20-17-9-5-3-7-15(17)
    12-14-6-2-4-8-16(14)18(20
    )13-19/h2-9,18H,10-13H2,1
    H3/t18-/m1/s1;
    UEQUQVLFIPOEMF-GOSISDBHSA-N    		 CN1CC2N(CC1)c1ccccc1Cc1ccccc21; CN1CCN2c
    3ccccc3Cc4ccccc4[C@H]2C1; CN1CCN2[C@H](C
    1)c3ccccc3Cc4ccccc24; CN1CCN2[CH](C1)c3c
    cccc3Cc4ccccc24; CN1CCN2c3ccccc3Cc4ccccc
    4C2C1    		 Mianserin
    42150
    WRV
    ZINC000040526072    		 1 C11 H15 F N2 O2 InChI=1S/C11H15FN2O2/c1-7
    -3-4-9(5-10(7)12)14-11(16
    )13-8(2)6-15/h3-5,8,15H,6
    H2,1-2H3,(H2,13,14,16)/t8
    -/m0/s1;
    ONARABRJRRBWJE-QMMMGPOBSA-N    		 C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1; Cc1ccc
    (cc1F)NC(=O)NC(C)CO; C[CH](CO)NC(=O)Nc1c
    cc(C)c(F)c1; N(C(C)CO)C(Nc1ccc(c(c1)F)C)
    =O; Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO    		 N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
    42151
    WRW
    ZINC000039182154    		 1 C27 H18 O6 InChI=1S/C27H18O6/c28-25(
    29)19-7-1-16(2-8-19)22-13
    -23(17-3-9-20(10-4-17)26(
    30)31)15-24(14-22)18-5-11
    -21(12-6-18)27(32)33/h1-1
    5H,(H,28,29)(H,30,31)(H,3
    2,33);
    SATWKVZGMWCXOJ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4c
    cc(cc4)C(=O)O)C(=O)O; OC(=O)c1ccc(cc1)c2
    cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)
    =O    		 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid;
    1,3,5-Tris(4-carboxyphenyl)benzene
    42152
    WRX    		 3 C28 H30 F2 N4 O4 S InChI=1S/C28H30F2N4O4S/c2
    9-23-10-6-20(7-11-23)16-2
    5(27(35)32-18-22-4-3-14-3
    1-17-22)33-28(36)26-5-1-2
    -15-34(26)39(37,38)19-21-
    8-12-24(30)13-9-21/h3-4,6
    -14,17,25-26H,1-2,5,15-16
    ,18-19H2,(H,32,35)(H,33,3
    6)/t25-,26-/m0/s1;
    FCUDWGSHVIZNIL-UIOOFZCWSA-N    		 Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)
    (=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; Fc
    1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)C
    c3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; c1cc(cn
    c1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S
    (=O)(=O)Cc4ccc(cc4)F; c1cc(cnc1)CNC(=O)[
    C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=
    O)(=O)Cc4ccc(cc4)F    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
    42153
    WRY    		 1 C12 H11 F N2 O InChI=1S/C12H11FN2O/c1-7-
    10(12(16)14-2)5-8-3-4-9(1
    3)6-11(8)15-7/h3-6H,1-2H3
    ,(H,14,16);
    XTBYDIXZNAOPDG-UHFFFAOYSA-N    		 Cc1c(cc2ccc(cc2n1)F)C(=O)NC; CNC(=O)c1cc
    2ccc(F)cc2nc1C; N(C)C(=O)c2cc1ccc(F)cc1n
    c2C    		 7-fluoro-N,2-dimethylquinoline-3-carboxamide
    42154
    WRZ    		 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -2-16(22)21-14-7-4-11(5-8
    -14)17(23)20-10-12-3-6-13
    (18)9-15(12)19/h3-9H,2,10
    H2,1H3,(H,20,23)(H,21,22);
    AZICPPMUYWAQMD-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl;
    Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1
    ; CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2C
    l    		 N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
    42155
    WS0
    CHEMBL473967
    ZINC000147228368    		 2 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-22
    (2)19(26-18-20(23)24-12-2
    5-21(18)29-22)16-9-7-15(8
    -10-16)14-5-3-13(4-6-14)1
    1-17(27)28/h7-10,12-14H,3
    -6,11H2,1-2H3,(H,27,28)(H
    2,23,24,25)/t13-,14-;
    FUIYMYNYUHVDPT-HDJSIYSDSA-N    		 CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC
    4)CC(=O)O)C; CC1(C)Oc2ncnc(N)c2N=C1c3ccc
    (cc3)[CH]4CC[CH](CC4)CC(O)=O; CC1(C)Oc2n
    cnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4
    )CC(O)=O; O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=
    Nc2c(ncnc2N)OC1(C)C    		 {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
    42156
    WS1
    ZINC000098209583    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12+,14-,15-,16-,17-,1
    8-,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-MJELCBSSSA-N    		 OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=
    O)[C@H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH]
    (OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1
    O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=
    O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C
    1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(c
    cc3)COC4OC(C(O)C(O)C4O)CO; c1cc(nc(c1)C(
    =O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@
    H]([C@@H](O4)CO)O)O)O    		 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    42157
    WS2
    ZINC000263620665    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8+,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-GBMKPDNQSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]
    ([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]1O
    [CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](
    O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)
    NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=
    O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O; c1cc(
    nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)
    O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C1C=CN(C(
    =O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4
    OC(C(O)C(O)C4O)CO    		 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    42158
    WS3
    ZINC000098209586    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8-,20-,21+/m1/s1;
    KPOTWZYLDCHCIG-DSVOXYOZSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@
    H]([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]
    1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH
    ](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O
    )[CH]1O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3
    C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)
    O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)
    c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO; OC[C@H]
    1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O
    )[C@@H](O)[C@H]1O    		 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
    42159
    WS4
    ZINC000020216228    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-14
    -7-8(6-12-14)11(16)13-9-2
    -4-10(15)5-3-9/h2-7,15H,1
    H3,(H,13,16);
    BOTWCSZQXQBVCZ-UHFFFAOYSA-N    		 Cn1cc(cn1)C(=O)Nc2ccc(O)cc2; n2n(cc(C(=O
    )Nc1ccc(cc1)O)c2)C; Cn1cc(cn1)C(=O)Nc2cc
    c(cc2)O    		 N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
    42160
    WS5    		 1 C25 H33 F N4 O4 S InChI=1S/C25H33FN4O4S/c1-
    18(2)14-22(24(31)28-16-20
    -6-5-12-27-15-20)29-25(32
    )23-7-3-4-13-30(23)35(33,
    34)17-19-8-10-21(26)11-9-
    19/h5-6,8-12,15,18,22-23H
    ,3-4,7,13-14,16-17H2,1-2H
    3,(H,28,31)(H,29,32)/t22-
    ,23-/m0/s1;
    SOAYYWKJGVKGEN-GOTSBHOMSA-N    		 CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(
    =O)(=O)Cc3ccc(cc3)F; CC(C)C[C@@H](C(=O)N
    Cc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc
    3ccc(cc3)F; CC(C)C[CH](NC(=O)[CH]1CCCCN1
    [S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3;
    CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(
    =O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
    42161
    WS6
    ZINC000098209588    		 4 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-11
    -4-2-3-5(17)7(11)13-6-8(1
    6-11)14-10(12)15-9(6)18/h
    2-4H2,1H3,(H4,12,14,15,16
    ,18)/t11-/m0/s1;
    FFUUFCSJQNSUEJ-NSHDSACASA-N    		 C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O;
    C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C
    C12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N; O=C2
    C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
    42162
    WS7
    ZINC000098209590    		 4 C11 H15 N5 O InChI=1S/C11H15N5O/c1-11-
    5-3-2-4-6(11)13-7-8(16-11
    )14-10(12)15-9(7)17/h2-5H
    2,1H3,(H4,12,14,15,16,17)
    /t11-/m0/s1;
    XYPFLEQXXSUWGL-NSHDSACASA-N    		 C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O; CC12
    CCCCC1=NC3=C(N2)N=C(NC3=O)N; C[C]12CCCCC
    1=NC3=C(N2)N=C(N)NC3=O; O=C2C=3N=C1CCCCC
    1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
    42163
    WS8    		 4 C8 H11 B O4 InChI=1S/C8H11BO4/c1-12-7
    -3-6(9(10)11)4-8(5-7)13-2
    /h3-5,10-11H,1-2H3;
    XUIURRYWQBBCCK-UHFFFAOYSA-N    		 COc1cc(OC)cc(c1)B(O)O; B(c1cc(cc(c1)OC)O
    C)(O)O; COc1cc(cc(OC)c1)B(O)O    		 (3,5-dimethoxyphenyl)boronic acid
    42164
    WS9    		 4 C24 H25 F3 N4 O5 InChI=1S/C24H25F3N4O5/c25
    -24(26,27)36-17-6-3-15(4-
    7-17)23(9-10-23)22(34)31-
    12-1-2-18(31)21(33)30-16(
    14-19(28)32)5-8-20-29-11-
    13-35-20/h3-8,11,13,16,18
    H,1-2,9-10,12,14H2,(H2,28
    ,32)(H,30,33);
    NPUBRLWTCZFTGN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=
    O)N)C=Cc4ncco4)OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1n
    cco1)CC(N)=O; c1cc(ccc1C2(CC2)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)
    OC(F)(F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C
    (=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn
    4; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4    		 N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    42165
    WSA
    CHEMBL1163060
    ZINC000044387166    		 5 C21 H24 N8 O7 S InChI=1S/C21H24N8O7S/c22-
    12(5-10-6-24-13-4-2-1-3-1
    1(10)13)20(32)28-37(33,34
    )35-7-14-16(30)17(31)21(3
    6-14)29-9-27-15-18(23)25-
    8-26-19(15)29/h1-4,6,8-9,
    12,14,16-17,21,24,30-31H,
    5,7,22H2,(H,28,32)(H2,23,
    25,26)/t12-,14+,16+,17+,2
    1+/m0/s1;
    RQAVKMXDGHWLGD-BFNSABJLSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C(NS(
    =O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    (N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]2)C
    [C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N; N[CH]
    (Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45    		 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
    42166
    WSB    		 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    3-6-1-2-12(10(16)11-6)9-8
    (15)7(14)5(25-9)3-24-27(1
    7,18)4-28(19,20)26-29(21,
    22)23/h1-2,5,7-9,14-15H,3
    -4H2,(H,17,18)(H,19,20)(H
    ,11,13,16)(H2,21,22,23)/t
    5-,7-,8-,9-/m1/s1;
    UJLGWNDCUWVLAK-ZOQUXTDFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[C
    @H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)
    C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)(
    O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1
    O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
    )O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
    42167
    WSD
    CHEMBL402134
    ZINC000029128568    		 4 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-4(
    16)6-10(2,3)15-7-5(12-6)8
    (17)14-9(11)13-7/h1-3H3,(
    H4,11,13,14,15,17);
    WLVJPLIOOQQZAE-UHFFFAOYSA-N    		 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N; CC(=
    O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O; O=C2NC(=
    NC1=C2N=C(C(=O)C)C(N1)(C)C)N    		 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
    42168
    WSF    		 3 C26 H51 O8 P InChI=1S/C26H51O8P/c1-5-7
    -9-11-12-14-15-17-25(27)3
    1-21-24(34-26(28)18-16-13
    -10-8-6-2)22-33-35(29,30)
    32-20-19-23(3)4/h23-24H,5
    -22H2,1-4H3,(H,29,30)/t24
    -/m1/s1;
    IMPGTAQAVHSDIP-XMMPIXPASA-N    		 CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C
    )OC(=O)CCCCCCC; CCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC; CCCCCCC
    CCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=
    O)CCCCCCC; CCCCCCCCCC(=O)OCC(COP(=O)(O)O
    CCC(C)C)OC(=O)CCCCCCC; O=C(OC(COP(O)(=O)
    OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC    		 (2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
    42169
    WSG
    ZINC000037501556    		 1 C12 H12 F N3 O InChI=1S/C12H12FN3O/c1-2-
    16-8-11(7-14-16)15-12(17)
    9-3-5-10(13)6-4-9/h3-8H,2
    H2,1H3,(H,15,17);
    OBDJLTJVFBLJIR-UHFFFAOYSA-N    		 CCn1cc(NC(=O)c2ccc(F)cc2)cn1; n2(CC)ncc(
    NC(=O)c1ccc(cc1)F)c2; CCn1cc(cn1)NC(=O)c
    2ccc(cc2)F    		 N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
    42170
    WSH
    CHEMBL1738926
    ZINC000034195842    		 6 C25 H21 N5 O2 InChI=1S/C25H21N5O2/c1-17
    -28-29-24-23(27-25(31)32-
    16-18-10-4-2-5-11-18)26-2
    2(19-12-6-3-7-13-19)20-14
    -8-9-15-21(20)30(17)24/h2
    -15,23H,16H2,1H3,(H,27,31
    )/t23-/m0/s1;
    TUWDLUFFAHHNEF-QHCPKHFHSA-N    		 Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4
    )c5ccccc5; Cc1nnc2[CH](NC(=O)OCc3ccccc3)
    N=C(c4ccccc4)c5ccccc5n12; Cc1nnc2[C@H](N
    C(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
    ; Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4
    ccccc4)c5ccccc5; O=C(OCc1ccccc1)NC4N=C(c
    2ccccc2n3c4nnc3C)c5ccccc5    		 BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
    42171
    WSI    		 1 C20 H15 Cl N2 O5 S InChI=1S/C20H15ClN2O5S/c2
    1-14-8-10-15(11-9-14)22-1
    9(24)13-4-3-5-16(12-13)29
    (27,28)23-18-7-2-1-6-17(1
    8)20(25)26/h1-12,23H,(H,2
    2,24)(H,25,26);
    VFTDTUYAXCTQQQ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(
    =O)Nc3ccc(cc3)Cl; OC(=O)c1ccccc1N[S](=O)
    (=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3    		 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
    42172
    WSJ
    CHEMBL1525092
    ZINC000000340466    		 1 C12 H15 N3 O3 S InChI=1S/C12H15N3O3S/c1-9
    -11(13-19(3,17)18)12(16)1
    5(14(9)2)10-7-5-4-6-8-10/
    h4-8,13H,1-3H3;
    BDOBGHXBYQIIGP-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C; N
    1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C;
    CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
    42173
    WSK
    CHEMBL411084
    DB01731
    ZINC000000626528    		 1 C17 H18 Br2 N2 O InChI=1S/C17H18Br2N2O/c1-
    20(2)9-13(22)10-21-16-5-3
    -11(18)7-14(16)15-8-12(19
    )4-6-17(15)21/h3-8,13,22H
    ,9-10H2,1-2H3/t13-/m0/s1;
    XUBJEDZHBUPBKL-ZDUSSCGKSA-N    		 CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O;
    CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc1
    3; CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)
    ccc13; CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(
    c3)Br)Br)O; Brc3cc2c1cc(Br)ccc1n(c2cc3)C
    C(O)CN(C)C    		 (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
    (S)-WISKOSTATIN
    42174
    WSL    		 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m0/s1;
    VPYZGXYQYYTKOV-NSHDSACASA-N    		 N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F
    )cc2; c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc(
    cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)C[C@@H]
    (CO)N)Oc3c(cc(cn3)Cl)F    		 (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    42175
    WSM
    ZINC000011568785    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-6
    -3-7-13-9-4-1-2-5-10(9)15
    -8-11(13)14/h1-2,4-5H,3,6
    -8,12H2;
    HKOUXYKBIBMSMY-UHFFFAOYSA-N    		 c1ccc2c(c1)N(C(=O)CO2)CCCN; NCCCN1C(=O)C
    Oc2ccccc12; NCCCN2c1c(cccc1)OCC2=O    		 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
    42176
    WSN    		 20 C26 H28 F2 N4 O4 InChI=1S/C26H28F2N4O4/c27
    -18-6-3-16(21(28)12-18)15
    -36-20-7-4-17(5-8-20)26(9
    -10-26)25(35)32-11-1-2-22
    (32)24(34)31-19(14-29)13-
    23(30)33/h3-8,12,14,19,22
    ,29H,1-2,9-11,13,15H2,(H2
    ,30,33)(H,31,34)/b29-14-/
    t19-,22-/m0/s1;
    UTRUAJSKSGNHPD-DIJIZMSBSA-N    		 O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1
    ccc(OCc2ccc(F)cc2F)cc1; c1cc(ccc1C2(CC2)
    C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(
    cc4F)F; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1
    C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
    ; [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCC
    N1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F;
    NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)
    c3ccc(OCc4ccc(F)cc4F)cc3)C=N    		 N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
    42177
    WSO    		 2 C27 H36 N4 O3 InChI=1S/C27H36N4O3/c1-9-
    10-18(3)34-23-14-12-20(27
    (5,6)7)16-21(23)28-26(32)
    25-19(4)31(30-29-25)22-15
    -17(2)11-13-24(22)33-8/h1
    1-16,18H,9-10H2,1-8H3,(H,
    28,32)/t18-/m0/s1;
    UOXKTTLWMUQDFC-SFHVURJKSA-N    		 CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc
    (C)ccc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=O)c
    2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1; C
    CC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C; CCC[C@H](C)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)
    C; CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    42178
    WSP    		 5 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m0/s1;
    NFGZUBPFTHPCRY-LBPRGKRZSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@@]12
    CCCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (-)-4 S;
    (6~{S})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (S)-(-)-Spiroimine
    42179
    WSQ    		 0 Mo8 O28 InChI=1S/8Mo.28O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;4*
    +1;2*+2;
    SDHAQKDVRMJJGZ-UHFFFAOYSA-N    		 O=[Mo]12(=O)(=O)O[Mo]34(=O)(=O)[O+]1[Mo]
    567(=O)[O+]2[Mo]89(=O)(=O)[O+2]51[Mo]2(=
    O)(=O)(O8)O[Mo]5(=O)(=O)(=O)[O+]2[Mo]11(
    =O)([O+2]36[Mo](=O)(=O)([O+]51)(O4)O7)O9
    ; O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(=
    O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O
    )O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O
    )O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10%
    12)[O++]367)[O+]48    		 OCTAMOLYBDATE
    42180
    WSR    		 16 C25 H41 F O5 S InChI=1S/C25H41FO5S/c1-16
    (4-6-18(27)15-26)21-8-9-2
    2-20-7-5-17-14-19(31-32(2
    8,29)30)10-12-24(17,2)23(
    20)11-13-25(21,22)3/h16-1
    7,19-23H,4-15H2,1-3H3,(H,
    28,29,30)/t16-,17-,19-,20
    +,21-,22+,23+,24+,25-/m1/
    s1;
    MVPISWRWXKQVBV-CIQXVCGBSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)
    =O; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)CF)
    [C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC
    [C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; C
    [C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS
    (=O)(=O)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(CCC4(C)C3CCC12C)OS(=O)(=O)O    		 (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
    42181
    WSS
    ZINC000085546476    		 29 C44 H85 N O8 P InChI=1S/C44H84NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    20-23,42H,6-19,24-41H2,1-
    5H3/p+1/b22-20+,23-21-/t4
    2-/m1/s1;
    SNKAWJBJQDLSFF-TWROKUQOSA-O    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    [N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; C(
    OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC
    [C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCC
    C)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=
    C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)
    OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/CCCCCCCC    		 tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
    42182
    WST
    DB08737
    ZINC000014972418    		 2 C18 H18 O3 InChI=1S/C18H18O3/c19-12-
    9-7-11(8-10-12)18-14-4-1-
    3-13(14)17-15(20)5-2-6-16
    (17)21-18/h2,5-10,13-14,1
    8-20H,1,3-4H2/t13-,14+,18
    +/m1/s1;
    FSYFYSFYUHBIHE-GLJUWKHASA-N    		 Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34; c1c
    c(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(
    cc4)O)O; Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[
    C@@H]4CCC[C@H]24; Oc1ccc(cc1)[CH]2Oc3ccc
    c(O)c3[CH]4CCC[CH]24; c1cc(c2c(c1)OC(C3C
    2CCC3)c4ccc(cc4)O)O    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
    42183
    WSV    		 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-28
    (22(29)10-24)13-15-5-3-4-
    6-17(15)21-12-26-23(32-21
    )27-16-7-8-18(19(9-16)30-
    2)20-11-25-14-31-20/h3-9,
    11-12,14H,10,13,24H2,1-2H
    3,(H,26,27);
    QYCMGEUJGWHGNW-UHFFFAOYSA-N    		 COc1cc(Nc2oc(cn2)c3ccccc3CN(C)C(=O)CN)cc
    c1c4ocnc4; CN(Cc1ccccc1c2cnc(o2)Nc3ccc(c
    (c3)OC)c4cnco4)C(=O)CN    		 2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide
    42184
    WSW    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-6-3-7
    -27-28-21)9-19(11-20)26-1
    2-16-4-2-5-17(8-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    ITFAXCBRKSPWOG-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]
    ([C@H]3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1
    cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]3CO)c2)cc(c1)c4cccnn4; CS(=O)(=O)c
    1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)cc
    c1)c1cccnn1; C[S](=O)(=O)c1cc(NCc2cccc(C
    N3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    42185
    WSX    		 4 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m0/s1;
    HPFQSDGKIYUBEE-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@H](CC)
    Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC
    )C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n
    (nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    42186
    WSY
    ZINC000000818919    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-5-8
    -6(2)10(9-5)4-3-7(11)12/h
    3-4H2,1-2H3,(H,11,12);
    ZEQPXXPPGJVSJN-UHFFFAOYSA-N    		 n1(CCC(=O)O)c(C)nc(n1)C; Cc1nn(CCC(O)=O)
    c(C)n1; Cc1nc(n(n1)CCC(=O)O)C    		 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
    42187
    WT0    		 2 C21 H27 Br N2 O6 S InChI=1S/C21H27BrN2O6S/c1
    -31(29,30)17-7-15(22)6-16
    (8-17)23-9-13-3-2-4-14(5-
    13)10-24-11-19(26)21(28)2
    0(27)18(24)12-25/h2-8,18-
    21,23,25-28H,9-12H2,1H3/t
    18-,19+,20-,21-/m1/s1;
    MEVZWRPYGMTMRS-PLACYPQZSA-N    		 CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C
    (O)C(O)C2CO)ccc1; CS(=O)(=O)c1cc(cc(c1)B
    r)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O; C[S]
    (=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)
    [C@@H](O)[C@H](O)[C@H]3CO)c2)c1; CS(=O)(
    =O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H](
    [C@H]([C@@H]([C@H]3CO)O)O)O; C[S](=O)(=O
    )c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)c2)c1    		 (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    42188
    WT1    		 2 C29 H40 N4 O5 InChI=1S/C29H40N4O5/c1-10
    -12-20(11-2)38-23-14-13-1
    9(29(4,5)6)15-21(23)30-28
    (34)27-18(3)33(32-31-27)2
    2-16-25(36-8)26(37-9)17-2
    4(22)35-7/h13-17,20H,10-1
    2H2,1-9H3,(H,30,34)/t20-/
    m0/s1;
    YFTNXUROGXJXND-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC
    )OC)c2C)c(OC(CC)CCC)cc1; CCC[C@H](CC)Oc1
    ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)O
    C)C)C(C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=
    O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C;
    CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(
    c(cc3OC)OC)OC)C)C(C)(C)C; CCC[CH](CC)Oc1
    ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3O
    C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
    42189
    WT2
    ZINC000263620614    		 2 C7 H13 N3 O3 InChI=1S/C7H13N3O3/c8-5(7
    (12)13)2-1-3-10-6(9)4-11/
    h4-5H,1-3,8H2,(H2,9,10)(H
    ,12,13)/t5-/m0/s1;
    JPSGSOHVMKIFBG-YFKPBYRVSA-N    		 N[CH](CCCNC(=N)C=O)C(O)=O; N[C@@H](CCCNC
    (=N)C=O)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    =O; C(C[C@@H](C(=O)O)N)CNC(=N)C=O; C(CC(
    C(=O)O)N)CNC(=N)C=O    		 (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID
    42190
    WT3    		 1 C20 H20 F N5 O3 S InChI=1S/C20H20FN5O3S/c1-
    29-18-10-13(6-7-17(18)21)
    16-12-23-20-25-14-4-2-5-1
    5(11-14)30(27,28)24-9-3-8
    -22-19(16)26-20/h2,4-7,10
    -12,24H,3,8-9H2,1H3,(H2,2
    2,23,25,26);
    QPDPAWXTOAVKLC-UHFFFAOYSA-N    		 COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cc
    cc(c4)N3; COc1cc(ccc1F)c2cnc3Nc4cccc(c4)
    [S](=O)(=O)NCCCNc2n3    		 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
    42191
    WT4
    ZINC000098209591    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-7-10(14(22)23)17-12(19
    )9(5-6-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,10+/m0/s1;
    QPRNCXQXRPJRSM-LPEHRKFASA-N    		 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CC
    C[C@@H](C(=O)O)N; O=C(NC(C(=O)O)CSC)C(NC
    (=O)CCCC(C(=O)O)N)CCS; CSC[CH](NC(=O)[CH
    ](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CSC
    C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
    ; CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
    42192
    WT5    		 3 C24 H30 N4 O4 InChI=1S/C24H30N4O4/c1-15
    -8-16(20-6-3-7-25-20)10-1
    9(9-15)26-11-17-4-2-5-18(
    27-17)12-28-13-22(30)24(3
    2)23(31)21(28)14-29/h2-10
    ,21-26,29-32H,11-14H2,1H3
    /t21-,22+,23-,24-/m1/s1;
    FVGKDBDETCVPLQ-UEQSERJNSA-N    		 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]
    ([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4; Cc1cc
    (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[
    C@H]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc(cc(c1
    )NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[
    nH]4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc
    (cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O
    )C2CO)ccc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
    42193
    WT6    		 4 C13 H16 N2 O3 S InChI=1S/C13H16N2O3S/c1-2
    -13(16)14-11-5-7-12(8-6-1
    1)19(17,18)15-9-3-4-10-15
    /h2,5-8H,1,3-4,9-10H2,(H,
    14,16);
    YWRDIVXHYHFOLT-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2; C
    =CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2    		 ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
    42194
    WT7    		 3 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-2
    -3-4-24-27(22,23)25-5-8-1
    0(20)11(21)14(26-8)19-7-1
    8-9-12(15)16-6-17-13(9)19
    /h6-8,10-11,14,20-21H,2-5
    H2,1H3,(H,22,23)(H2,15,16
    ,17)/t8-,10-,11-,14-/m1/s
    1;
    VOMQEXIAZJZJAB-IDTAVKCVSA-N    		 CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; C1(C(C(C(O1)n3cnc2c(
    N)ncnc23)O)O)COP(OCCCC)(=O)O; CCCCOP(=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)O; CCCCOP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O; CCCCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
    42195
    WT8    		 0 C13 H23 N3 O7 InChI=1S/C13H23N3O7/c1-5(
    17)9(16-7(3)18)11-10(15-6
    (2)14)8(19)4-13(22,23-11)
    12(20)21/h5,8-11,17,19,22
    H,4H2,1-3H3,(H2,14,15)(H,
    16,18)(H,20,21)/t5-,8-,9-
    ,10-,11-,13+/m0/s1;
    GEBKXROHYJDJCX-RDDKKDHWSA-N    		 C[CH](O)[CH](NC(C)=O)[CH]1O[C](O)(C[CH](
    O)[CH]1NC(C)=N)C(O)=O; [H]/N=C(/C)\NC1C(
    CC(OC1C(C(C)O)NC(=O)C)(C(=O)O)O)O; C[C@H
    ](O)[C@H](NC(C)=O)[C@@H]1O[C@](O)(C[C@H]
    (O)[C@@H]1NC(C)=N)C(O)=O; CC(C(C1C(C(CC(
    O1)(C(=O)O)O)O)NC(=N)C)NC(=O)C)O    		 7-Acetamido-5-acetimidoyl-3,5,7,9-tetradeoxy-L-glycero-L-manno-nonulosonic aci
    42196
    WTA    		 13 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -22-25(20,21)23-3-6-8(18)
    9(19)12(24-6)17-5-16-7-10
    (13)14-4-15-11(7)17/h4-6,
    8-9,12,18-19H,2-3H2,1H3,(
    H,20,21)(H2,13,14,15)/t6-
    ,8-,9-,12-/m1/s1;
    MXYRBUKSSSUFQO-WOUKDFQISA-N    		 CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )O; CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; C1(C(C(O)C(CO
    P(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3    		 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
    42197
    WTB    		 2 C21 H23 N3 O5 S InChI=1S/C21H23N3O5S/c1-3
    -20(25)22-15-9-11-18(12-1
    0-15)30(27,28)24-13-5-8-1
    9(24)21(26)23-16-6-4-7-17
    (14-16)29-2/h3-4,6-7,9-12
    ,14,19H,1,5,8,13H2,2H3,(H
    ,22,25)(H,23,26)/t19-/m0/
    s1;
    NFMLSESUYLVCKE-IBGZPJMESA-N    		 COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(
    cc3)NC(=O)C=C; COc1cccc(NC(=O)[CH]2CCCN2
    [S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1; COc1c
    ccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(N
    C(=O)C=C)cc3)c1; COc1cccc(c1)NC(=O)[C@@H
    ]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C    		 (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide
    42198
    WTC
    CHEMBL572934
    ZINC000044713071    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c22-17
    -14-11-18-21(13-8-4-5-9-1
    3)16(14)19-15(20-17)10-12
    -6-2-1-3-7-12/h1-3,6-7,11
    ,13H,4-5,8-10H2,(H,19,20,
    22);
    FVOYQCUKGQGDKH-UHFFFAOYSA-N    		 O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4; c1
    ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2; O=
    C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4    		 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    42199
    WTD    		 2 C20 H17 F2 N3 O5 InChI=1S/C20H17F2N3O5/c1-
    30-14-9-10(5-6-13(14)26)7
    -8-23-19(28)16-17(27)20(2
    9)25-18(24-16)15-11(21)3-
    2-4-12(15)22/h2-6,9,26-27
    H,7-8H2,1H3,(H,23,28)(H,2
    4,25,29);
    YORHGKVJYLNOPJ-UHFFFAOYSA-N    		 COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N
    2)O)=O)ccc3O; COc1cc(ccc1O)CCNC(=O)C2=C(
    C(=O)N=C(N2)c3c(cccc3F)F)O; COc1cc(CCNC(
    =O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    42200
    WTE    		 2 C34 H42 F N3 O7 InChI=1S/C34H42FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    19,22,27-30H,6,9,14-18,20
    -21H2,1-2H3,(H,36,39)(H,3
    7,40)(H,38,42)/b25-19-/t2
    7-,28+,29+,30+/m1/s1;
    MSFOIQNYTTYSCY-JIXKKDCZSA-N    		 CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C
    \2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=
    O)OCc4ccccc4; CC(C)C[CH](NC(=O)[CH](Cc1c
    cc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[C
    H]3CCCO3)C=C4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O; Fc
    1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(
    C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide;
    GSK4365096A
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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