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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29401
    MHF
    CHEMBL1234270
    DB12676
    ZINC000004228243    		 21 C20 H23 N7 O6 InChI=1S/C20H23N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,12-13H,5-9H2,(H,23,30)
    (H,28,29)(H,32,33)(H4,21,
    22,24,25,31)/t12-,13+/m1/
    s1;
    QYNUQALWYRSVHF-OLZOCXBDSA-N    		 NC1=NC(=O)C2=C(NC[CH]3CN(CN23)c4ccc(cc4)
    C(=O)N[CH](CCC(O)=O)C(O)=O)N1; NC1=NC(=O
    )C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[
    C@@H](CCC(O)=O)C(O)=O)N1; c1cc(ccc1C(=O)
    NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O
    )N=C(N4)N; O=C(O)C(NC(=O)c1ccc(cc1)N4CC3
    N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O; c1c
    c(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C
    @H]3CNC4=C([N@]3C2)C(=O)N=C(N4)N    		 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
    29402
    MHG    		 0 C17 H30 N5 O8 P InChI=1S/C17H30N5O8P/c1-4
    -9(2)5-6-21-8-22(14-11(21
    )15(25)20-17(18-3)19-14)1
    6-13(24)12(23)10(30-16)7-
    29-31(26,27)28/h9-10,12-1
    3,16,23-24H,4-8H2,1-3H3,(
    H2,26,27,28)(H2,18,19,20,
    25)/t9-,10+,12+,13+,16+/m
    0/s1;
    WNUMQHCELGRVGJ-UOYPZJKHSA-N    		 CC[C@H](C)CCN1CN(C2=C1C(=O)NC(=N2)NC)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)
    O; CC[CH](C)CCN1CN([CH]2O[CH](CO[P](O)(O
    )=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)NC; C
    C[C@H](C)CCN1CN([C@@H]2O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)NC
    ; CCC(C)CCN1CN(C2=C1C(=O)NC(=N2)NC)C3C(C
    (C(O3)COP(=O)(O)O)O)O    		 2-methyl, 7-(3-methyl-pentane), guanosine-5'-monophosphate
    29403
    MHH
    ZINC000058649702    		 13 C7 H17 O3 P InChI=1S/C7H17O3P/c1-3-4-
    5-6-7-11(8,9)10-2/h3-7H2,
    1-2H3,(H,8,9);
    FOQQOPHBXMFLMD-UHFFFAOYSA-N    		 CCCCCC[P@](O)(=O)OC; CCCCCC[P@@](=O)(O)O
    C; CCCCCC[P](O)(=O)OC; CCCCCCP(=O)(O)OC;
    O=P(O)(OC)CCCCCC    		 methyl hydrogen (R)-hexylphosphonate
    29404
    MHI
    CHEMBL1738838
    ZINC000031259714    		 6 C15 H26 N4 O8 InChI=1S/C15H26N4O8/c1-7(
    16)12(21)19-10(15(26)27)5
    -6-11(20)18-9(14(24)25)4-
    2-3-8(17)13(22)23/h7-10H,
    2-6,16-17H2,1H3,(H,18,20)
    (H,19,21)(H,22,23)(H,24,2
    5)(H,26,27)/t7-,8+,9-,10+
    /m0/s1;
    FMNCPUGORYYCEM-QCLAVDOMSA-N    		 C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](
    N)C(O)=O)C(O)=O)C(O)=O; CC(C(=O)NC(CCC(=
    O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N; C[C@
    H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H
    ](N)C(O)=O)C(O)=O)C(O)=O; C[C@@H](C(=O)N
    [C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C
    (=O)O)C(=O)O)N    		 L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID
    29405
    MHK
    CHEMBL6648
    ZINC000000616529    		 1 C10 H9 N O2 S InChI=1S/C10H9NO2S/c11-14
    (12,13)10-7-3-5-8-4-1-2-6
    -9(8)10/h1-7H,(H2,11,12,1
    3);
    ZFIFHAKCBWOSRN-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2S(=O)(=O)N; N[S](=O)(=O)
    c1cccc2ccccc12    		 naphthalene-1-sulfonamide
    29406
    MHL    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-7(2,
    11)4-5(8-3)6(9)10/h5,8,11
    H,4H2,1-3H3,(H,9,10)/t5-/
    m0/s1;
    JRKMRRWEUORVRJ-YFKPBYRVSA-N    		 O=C(O)C(NC)CC(O)(C)C; CC(C)(CC(C(=O)O)NC
    )O; CC(C)(C[C@@H](C(=O)O)NC)O; CN[CH](CC
    (C)(C)O)C(O)=O; CN[C@@H](CC(C)(C)O)C(O)=
    O    		 N-METHYL-4-HYDROXY-LEUCINE
    29407
    MHM    		 0 C34 H32 Fe N4 O4 InChI=1/C34H34N4O4.Fe/c1-
    7-21-17(3)25-13-26-19(5)2
    3(9-11-33(39)40)31(37-26)
    16-32-24(10-12-34(41)42)2
    0(6)28(38-32)15-30-22(8-2
    )18(4)27(36-30)14-29(21)3
    5-25;/h7-8,13-16H,1-2,9-1
    2H2,3-6H3,(H4,35,36,37,38
    ,39,40,41,42);/q;+4/p-2/b
    25-13-,26-13-,27-14-,28-1
    5-,29-14-,30-15-,31-16-,3
    2-16-;/fC34H32N4O4.Fe/h39
    ,41H;/q-2;m/rC34H30FeN4O4
    /c1-7-21-17(3)25-13-26-19
    (5)23(9-11-33(40)41)31-16
    -32-24(10-12-34(42)43)20(
    6)28-15-30-22(8-2)18(4)27
    -14-29(21)36(25)35(37(27)
    30,38(26)31)39(28)32/h7-8
    ,13-16H,1-2,9-12H2,3-6H3/
    p+2/fC34H32FeN4O4/h40,42H
    /q+2;
    YHLKGEDAGPGZPN-SGPGKBQZDG    		 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C
    7C(=C(C)C8=[N+]7[Fe@]46N2C1=C8)C=C)c(C)c
    5C=C)C(=C3CCC(O)=O)C; O=C(O)CCC=1C7=[N+]
    4C(C=1C)=Cc5c(\C=C)c(c6C=C8[N+]3=C(C=C2C
    (=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8\C
    =C)C)C; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47
    n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)
    O)C)C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=
    CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[F
    e]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)
    C    		 [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON;
    MESOHEME
    29408
    MHN
    ZINC000002039356    		 2 C8 H18 O InChI=1S/C8H18O/c1-8(2)6-
    4-3-5-7-9/h8-9H,3-7H2,1-2
    H3;
    BWDBEAQIHAEVLV-UHFFFAOYSA-N    		 OCCCCCC(C)C; CC(C)CCCCCO 6-METHYLHEPTAN-1-OL;
    METHYL HEPTANOL
    29409
    MHO
    DB02467
    ZINC000003861729    		 1 C5 H11 N O3 S InChI=1S/C5H11NO3S/c1-10(
    9)3-2-4(6)5(7)8/h4H,2-3,6
    H2,1H3,(H,7,8)/t4-,10-/m0
    /s1;
    QEFRNWWLZKMPFJ-MFXDVPHUSA-N    		 CS(=O)CCC(C(=O)O)N; C[S](=O)CC[CH](N)C(O
    )=O; C[S@](=O)CC[C@H](N)C(O)=O; C[S@](=O
    )CC[C@@H](C(=O)O)N; O=C(O)C(N)CCS(=O)C    		 S-OXYMETHIONINE
    29410
    MHQ
    CHEMBL455876
    ZINC000003876073    		 3 C27 H44 O InChI=1S/C27H44O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h7,9,19,21-25,28H,6,
    8,10-17H2,1-5H3/t19-,21+,
    22+,23-,24+,25+,26+,27-/m
    1/s1;
    AVSXSVCZWQODGV-DPAQBDIFSA-N    		 C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[
    CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC
    =C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@
    H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C; CC(CCC
    =C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C
    )C; C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H
    ]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1
    2C    		 desmosterol
    29411
    MHR
    CHEMBL270687
    DB08182
    ZINC000016052674    		 2 C14 H15 N5 O InChI=1S/C14H15N5O/c1-2-7
    -20-11-4-6-16-13-12(11)9(
    8-18-13)10-3-5-17-14(15)1
    9-10/h3-6,8H,2,7H2,1H3,(H
    ,16,18)(H2,15,17,19);
    ZHMRPXZRUZLCNL-UHFFFAOYSA-N    		 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N; CCCOc
    1ccnc2[nH]cc(c3ccnc(N)n3)c12; n1ccc(OCCC
    )c2c1ncc2c3nc(ncc3)N    		 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
    29412
    MHS
    ZINC000000895514    		 0 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-10-
    4-9-3-5(10)2-6(8)7(11)12/
    h3-4,6H,2,8H2,1H3,(H,11,1
    2)/t6-/m0/s1;
    JDHILDINMRGULE-LURJTMIESA-N    		 Cn1cncc1C[C@H](N)C(O)=O; O=C(O)C(N)Cc1cn
    cn1C; Cn1cncc1C[C@@H](C(=O)O)N; Cn1cncc1
    CC(C(=O)O)N; Cn1cncc1C[CH](N)C(O)=O    		 N1-METHYLATED HISTIDINE
    29413
    MHT
    ZINC000098209178    		 0 C8 H15 N S InChI=1S/C8H15NS/c1-10-8-
    6-9-4-2-7(8)3-5-9/h7-8H,2
    -6H2,1H3/t8-/m1/s1;
    VJFXSWNDOLSMOC-MRVPVSSYSA-N    		 CS[CH]1CN2CCC1CC2; S(C2C1CCN(CC1)C2)C; C
    S[C@@H]1CN2CCC1CC2; CSC1CN2CCC1CC2    		 (3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane
    29414
    MHU
    ZINC000013346578    		 0 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-13
    -11(12(15)16)8-9-4-6-10(7
    -5-9)14(2)3/h4-7,11,13H,8
    H2,1-3H3,(H,15,16)/t11-/m
    0/s1;
    QKRKFUDFXFNQML-NSHDSACASA-N    		 CNC(Cc1ccc(cc1)N(C)C)C(=O)O; O=C(O)C(NC)
    Cc1ccc(N(C)C)cc1; CN[C@@H](Cc1ccc(cc1)N(
    C)C)C(=O)O; CN[CH](Cc1ccc(cc1)N(C)C)C(O)
    =O; CN[C@@H](Cc1ccc(cc1)N(C)C)C(O)=O    		 4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE
    29415
    MHV
    ZINC000014620026    		 0 C6 H9 N O3 InChI=1S/C6H9NO3/c8-4-1-2
    -7-5(3-4)6(9)10/h5,7H,1-3
    H2,(H,9,10)/t5-/m0/s1;
    UAISREBYDOFHJY-YFKPBYRVSA-N    		 C1CNC(CC1=O)C(=O)O; OC(=O)[C@@H]1CC(=O)C
    CN1; O=C(O)C1NCCC(=O)C1; C1CN[C@@H](CC1=
    O)C(=O)O; OC(=O)[CH]1CC(=O)CCN1    		 4-OXO-L-PIPECOLIC ACID
    29416
    MHW
    CHEMBL1234326
    ZINC000000157108    		 1 C6 H5 N O3 InChI=1S/C6H5NO3/c8-4-2-1
    -3-7-5(4)6(9)10/h1-3,8H,(
    H,9,10);
    BRARRAHGNDUELT-UHFFFAOYSA-N    		 c1cc(c(nc1)C(=O)O)O; O=C(O)c1ncccc1O; OC
    (=O)c1ncccc1O    		 3-HYDROXYPICOLINIC ACID
    29417
    MHX    		 6 C8 H5 Fe2 N3 O4 S2 InChI=1S/C2H5NS2.2CN.4CO.
    2Fe/c4-1-3-2-5;6*1-2;;/h3
    H,1-2H2;;;;;;;;/q;2*-1;;;
    ;;2*+1;
    HQBPXMLEPWPPEN-UHFFFAOYSA-N    		 [Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-
    ]#[O+].[C-]#[O+].[C-]#[O+]; C1NC[S]2[Fe+
    ]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C
    -]#[O+])([C-]#N)[C-]#[O+]    		 Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)
    29418
    MHY    		 0 C15 H15 F2 N3 O5 InChI=1S/C15H15F2N3O5/c1-
    6(21)12(18)14-19-10(15(25
    )20(14)5-11(22)23)4-7-2-8
    (16)13(24)9(17)3-7/h2-4,6
    ,12,21,24H,5,18H2,1H3,(H,
    22,23)/b10-4-/t6-,12+/m1/
    s1;
    JOCWFVNTLFNTOQ-XMJMQUNESA-N    		 CC(C(C1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC
    (=O)O)N)O; C[C@H]([C@@H](C1=N/C(=C\c2cc(
    c(c(c2)F)O)F)/C(=O)N1CC(=O)O)N)O; C[C@@H
    ](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2)
    C(=O)N1CC(O)=O; C[CH](O)[CH](N)C1=NC(=Cc
    2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O; NC(C1=N
    /C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2)F)O)C
    (O)C    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    29419
    MHZ    		 2 C14 H24 N8 O3 InChI=1S/C14H24N8O3/c1-21
    (4-2-3-20-16)5-8-10(23)11
    (24)14(25-8)22-7-19-9-12(
    15)17-6-18-13(9)22/h6-8,1
    0-11,14,20,23-24H,2-5,16H
    2,1H3,(H2,15,17,18)/t8-,1
    0-,11-,14-/m1/s1;
    MYNRDUPGBPOWQT-IDTAVKCVSA-N    		 CN(CCCNN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O;
    CN(CCCNN)C[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23; C[N@@](CCCNN)C[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CN(
    CCCNN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CN(CCCNN)C)N    		 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
    29420
    MI0
    ZINC000034163497    		 0 C12 H22 F2 N2 O2 InChI=1S/C12H22F2N2O2/c1-
    16-11(18)12(13,14)10(17)9
    (15)7-8-5-3-2-4-6-8/h8-10
    ,17H,2-7,15H2,1H3,(H,16,1
    8)/t9-,10+/m0/s1;
    ZJXKKRMJDAUFQJ-VHSXEESVSA-N    		 CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F; CNC(=O)
    C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F; O=C(N
    C)C(F)(F)C(O)C(N)CC1CCCCC1; CNC(=O)C(F)(
    F)[CH](O)[CH](N)CC1CCCCC1; CNC(=O)C(F)(F
    )[C@H](O)[C@@H](N)CC1CCCCC1    		 (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide
    29421
    MI1
    CHEMBL221959
    DB08895
    ZINC000003818808    		 6 C16 H20 N6 O InChI=1S/C16H20N6O/c1-11-
    5-8-22(14(23)3-6-17)9-13(
    11)21(2)16-12-4-7-18-15(1
    2)19-10-20-16/h4,7,10-11,
    13H,3,5,8-9H2,1-2H3,(H,18
    ,19,20)/t11-,13+/m1/s1;
    UJLAWZDWDVHWOW-YPMHNXCESA-N    		 C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2
    )C(=O)CC#N; C[C@@H]1CCN(C[C@@H]1N(C)c2nc
    nc3[nH]ccc23)C(=O)CC#N; CC1CCN(CC1N(C)c2
    c3cc[nH]c3ncn2)C(=O)CC#N; C[CH]1CCN(C[CH
    ]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N; N#CCC(
    =O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3    		 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
    CP-690,550
    29422
    MI2
    DB08184
    ZINC000024805501    		 1 C16 H15 N3 InChI=1S/C16H15N3/c1-10-4
    -2-3-5-13(10)15-9-12-8-11
    (16(17)18)6-7-14(12)19-15
    /h2-9,19H,1H3,(H3,17,18);
    YOZKTHGEOJHIDP-UHFFFAOYSA-N    		 [H]N=C(c1ccc2c(c1)cc([nH]2)c3ccccc3C)N;
    [H]/N=C(\c1ccc2c(c1)cc([nH]2)c3ccccc3C)/
    N; [N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N;
    Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N    		 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
    29423
    MI3
    ZINC000058639094    		 2 C18 H22 N5 O15 P3 InChI=1S/C18H22N5O15P3/c1
    -19-10-5-3-2-4-9(10)18(26
    )36-14-11(6-34-40(30,31)3
    8-41(32,33)37-39(27,28)29
    )35-17(13(14)24)23-8-22-1
    2-15(23)20-7-21-16(12)25/
    h2-5,7-8,11,13-14,17,19,2
    4H,6H2,1H3,(H,30,31)(H,32
    ,33)(H,20,21,25)(H2,27,28
    ,29)/t11-,13-,14-,17-/m1/
    s1;
    YLGJGIQMPBUPHB-LSCFUAHRSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1
    c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC; CNc1c
    cccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)
    n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O)
    (O)OP(=O)(O)O; CNc1ccccc1C(=O)OC2C(OC(C2
    O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O; CNc1ccccc1C(=O)O[C@H]2[C@@H](O
    )[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=
    O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34; CNc1c
    cccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O
    )NC=Nc34    		 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
    29424
    MI4    		 1 C36 H54 O3 InChI=1S/C36H54O3/c1-23(6
    -4-8-30(37)22-36-19-26-14
    -27(20-36)16-28(15-26)21-
    36)31-11-12-32-29(7-5-13-
    35(31,32)3)10-9-25-17-33(
    38)24(2)34(39)18-25/h4,6,
    9-10,23,26-28,30-34,37-39
    H,2,5,7-8,11-22H2,1,3H3/b
    6-4+,29-10+/t23-,26-,27+,
    28-,30+,31+,32-,33+,34+,3
    5+,36-/m0/s1;
    GRHLVEDNKGFBSH-QTTWWCOESA-N    		 C[C@@H](\C=C\C[C@H](CC12CC3CC(C1)CC(C3)C
    2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6
    C[C@H](C(=C)[C@@H](C6)O)O)C; C[C@@H](/C=
    C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4
    CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O)
    C(=C)[C@H](O)C6; OC6\C(=C)C(O)CC(=C\C=C2
    \C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C
    3)CC(C4)C5)C)\C6; CC(C=CCC(CC12CC3CC(C1)
    CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C
    (C6)O)O)C; C[CH](C=CC[CH](O)CC12CC3CC(CC
    (C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6
    C[CH](O)C(=C)[CH](O)C6    		 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    29425
    MI5
    ZINC000034892297    		 1 C19 H22 N8 S InChI=1S/C19H22N8S/c1-12-
    6-18(28-25-12)24-17-7-16(
    13-4-3-5-20-8-13)23-19-15
    (10-22-27(17)19)14-9-21-2
    6(2)11-14/h6-7,9-11,13,20
    ,24H,3-5,8H2,1-2H3/t13-/m
    1/s1;
    GZPYWHILDNLCNY-CYBMUJFWSA-N    		 Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@
    H]5CCCNC5; Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4
    )cc(nc23)[CH]5CCCNC5; n5sc(Nc2n4ncc(c1cn
    (nc1)C)c4nc(c2)C3CCCNC3)cc5C; Cc1cc(sn1)
    Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5; Cn1c
    c(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]
    5CCCNC5    		 N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
    29426
    MI6
    CHEMBL1234332
    ZINC000058638944    		 3 C29 H35 Cl2 F N4 O3 InChI=1S/C29H35Cl2FN4O3/c
    1-28(2,3)16-22-29(19-8-7-
    17(30)15-21(19)34-27(29)3
    8)23(18-5-4-6-20(31)24(18
    )32)25(35-22)26(37)33-9-1
    0-36-11-13-39-14-12-36/h4
    -8,15,22-23,25,35H,9-14,1
    6H2,1-3H3,(H,33,37)(H,34,
    38)/t22-,23-,25-,29-/m1/s
    1;
    YTBYOWZWBDYLQF-BYHVZLFPSA-N    		 CC(C)(C)C[C@H]1N[C@H]([C@@H](c2cccc(Cl)c
    2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5C
    COCC5; CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C
    (C(N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl; CC
    (C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]
    13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5;
    CC(C)(C)C[C@@H]1[C@]2(c3ccc(cc3NC2=O)Cl)
    [C@@H]([C@@H](N1)C(=O)NCCN4CCOCC4)c5cccc
    (c5F)Cl    		 (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
    29427
    MI8    		 1 C29 H48 N2 O5 InChI=1S/C29H48N2O5/c1-7-
    9-27-22(5)26(33)18-28(36-
    27)25(31)11-8-10-19(2)14-
    21(4)15-20(3)12-13-24(32)
    16-23(30)17-29(34)35-6/h7
    -13,15,21-28,32-33H,14,16
    -18,30-31H2,1-6H3/b9-7+,1
    1-8+,13-12+,19-10+,20-15-
    /t21-,22+,23+,24+,25-,26-
    ,27+,28+/m1/s1;
    PLLUXUKFSITXBR-HOMQWXGGSA-N    		 COC(=O)C[C@@H](N)C[C@@H](O)/C=C/C(C)=C\[
    C@H](C)C/C(C)=C/C=C/[C@@H](N)[C@@H]1C[C@
    @H](O)[C@H](C)[C@@H](O1)\C=C\C; CC=CC1C(
    C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC
    (=O)OC)N)O)N)O)C; C/C=C/[C@H]1[C@H]([C@@
    H](C[C@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H]
    (C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC)
    N)O)N)O)C; COC(=O)C[CH](N)C[CH](O)C=CC(C
    )=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)
    [CH](C)[CH](O1)C=CC    		 methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
    29428
    MI9    		 12 C34 H36 Mo N4 O5 InChI=1S/C34H38N4O4.Mo.O/
    c1-7-21-17(3)25-13-26-19(
    5)23(9-11-33(39)40)31(37-
    26)16-32-24(10-12-34(41)4
    2)20(6)28(38-32)15-30-22(
    8-2)18(4)27(36-30)14-29(2
    1)35-25;;/h13-16H,7-12H2,
    1-6H3,(H4,35,36,37,38,39,
    40,41,42);;/q;+2;/p-2/b25
    -13-,26-13-,27-14-,28-15-
    ,29-14-,30-15-,31-16-,32-
    16-;;;
    BVPDTXBFNWLJAZ-HXFTUNQESA-L    		 CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C
    (=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(
    O)=O)c(CC)c3C; CCC1=C(C)C2=NC1=Cc3n4c(C=
    C5N=C(C=C6[N@](C(=C2)C(=C6CCC(O)=O)C)[Mo
    ]4=O)C(=C5C)CCC(O)=O)c(CC)c3C; CCc1c(c2n
    3c1C=C4C(=C(C5=[N]4[Mo]36(=O)[N]7=C(C=C8
    N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)
    CCC(=O)O)C)C    		 Oxomolybdenum Mesoporphyrin IX
    29429
    MIA
    ZINC000096095240    		 0 C16 H24 N5 O7 P S InChI=1S/C16H24N5O7PS/c1-
    8(2)4-5-17-13-10-14(20-16
    (19-13)30-3)21(7-18-10)15
    -12(23)11(22)9(28-15)6-27
    -29(24,25)26/h4,7,9,11-12
    ,15,22-23H,5-6H2,1-3H3,(H
    ,17,19,20)(H2,24,25,26)/t
    9-,11-,12-,15-/m1/s1;
    XBXAAXAANNIENQ-SDBHATRESA-N    		 CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C; CC(=
    CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=
    O)(O)O)O)O)C; OP(=O)(O)OCC1OC(C(C1O)O)n2
    cnc3c(NC\C=C(\C)C)nc(nc23)SC; CSc1nc(NCC
    =C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[C
    H](O)[CH]3O)c2n1; CSc1nc(NCC=C(C)C)c2ncn
    ([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C
    @H]3O)c2n1    		 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
    29430
    MIB
    DB08186
    ZINC000012379249    		 1 C13 H13 N O InChI=1S/C13H13NO/c1-10(1
    5)7-8-11-9-14(2)13-6-4-3-
    5-12(11)13/h3-9H,1-2H3/b8
    -7+;
    HCYQBFAGILCNRB-BQYQJAHWSA-N    		 O=C(\C=C\c2c1ccccc1n(c2)C)C; CC(=O)\C=C\
    c1cn(c2c1cccc2)C; Cn1cc(C=CC(C)=O)c2cccc
    c12; CC(=O)C=Cc1cn(c2c1cccc2)C; Cn1cc(/C
    =C/C(C)=O)c2ccccc12    		 (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
    29431
    MIC
    DB04072
    ZINC000000902108    		 2 C7 H10 O7 InChI=1S/C7H10O7/c1-7(14,
    6(12)13)3(5(10)11)2-4(8)9
    /h3,14H,2H2,1H3,(H,8,9)(H
    ,10,11)(H,12,13)/t3-,7-/m
    1/s1;
    HHKPKXCSHMJWCF-WVBDSBKLSA-N    		 O=C(O)C(O)(C)C(C(=O)O)CC(=O)O; CC(C(CC(=
    O)O)C(=O)O)(C(=O)O)O; C[C@@](O)([C@H](CC
    (O)=O)C(O)=O)C(O)=O; C[C](O)([CH](CC(O)=
    O)C(O)=O)C(O)=O; C[C@@]([C@H](CC(=O)O)C(
    =O)O)(C(=O)O)O    		 ALPHA-METHYLISOCITRIC ACID
    29432
    MID
    CHEMBL51173
    ZINC000003807246    		 3 C27 H31 N5 O4 S InChI=1S/C27H31N5O4S/c28-
    26(29)21-10-8-19(9-11-21)
    16-24(27(34)32-14-4-1-5-1
    5-32)31-25(33)18-30-37(35
    ,36)23-13-12-20-6-2-3-7-2
    2(20)17-23/h2-3,6-13,17,2
    4,30H,1,4-5,14-16,18H2,(H
    3,28,29)(H,31,33)/t24-/m1
    /s1;
    XXTWZTPVNIYSJZ-XMMPIXPASA-N    		 [H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)
    NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)\N; O=C(
    N1CCCCC1)C(NC(=O)CNS(=O)(=O)c3cc2ccccc2c
    c3)Cc4ccc(C(=[N@H])N)cc4; [H]N=C(c1ccc(c
    c1)CC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3c
    cc4ccccc4c3)N; NC(=N)c1ccc(C[CH](NC(=O)C
    N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4
    )cc1; NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O
    )(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1    		 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine;
    NAPAP
    29433
    MIE
    CHEMBL170721
    DB03587
    ZINC000001532681    		 3 C3 H4 O2 InChI=1S/C3H4O2/c1-3(5)2-
    4/h2H,1H3;
    AIJULSRZWUXGPQ-UHFFFAOYSA-N    		 O=CC(C)=O; CC(=O)C=O methylglyoxal
    29434
    MIF
    CHEMBL3310890
    ZINC000098209179    		 1 C8 H12 N2 O6 S InChI=1S/C8H12N2O6S/c9-7-
    10-6(15)8(17-7)5(14)4(13)
    3(12)2(1-11)16-8/h2-5,11-
    14H,1H2,(H2,9,10,15)/t2-,
    3-,4+,5-,8-/m1/s1;
    UADFNVXVJZELQM-UXDJRKLDSA-N    		 OC[CH]1O[C]2(SC(=N)NC2=O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@]2(SC(=N)NC2=O)[C@H]
    (O)[C@@H](O)[C@@H]1O; O=C2NC(=[N@H])SC21
    OC(C(O)C(O)C1O)CO; C([C@@H]1[C@H]([C@@H]
    ([C@H]([C@]2(O1)C(=O)NC(=N)S2)O)O)O)O; C
    (C1C(C(C(C2(O1)C(=O)NC(=N)S2)O)O)O)O    		 (5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
    29435
    MIG
    CHEMBL1561
    DB00491
    ZINC000004097426    		 6 C8 H17 N O5 InChI=1S/C8H17NO5/c10-2-1
    -9-3-6(12)8(14)7(13)5(9)4
    -11/h5-8,10-14H,1-4H2/t5-
    ,6+,7-,8-/m1/s1;
    IBAQFPQHRJAVAV-ULAWRXDQSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H]([N@@]1CCO)CO
    )O)O)O; C1C(C(C(C(N1CCO)CO)O)O)O; OCCN1C
    [CH](O)[CH](O)[CH](O)[CH]1CO; OCCN1C[C@H
    ](O)[C@@H](O)[C@H](O)[C@H]1CO    		 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;
    Miglitol
    29436
    MIH
    CHEMBL1738839
    ZINC000043193740    		 1 C25 H19 Cl2 F2 N3 O InChI=1S/C25H19Cl2F2N3O/c
    26-19-2-1-3-20(27)23(19)2
    5-24-17(8-11-32(25)33)18(
    16-5-4-15(28)12-21(16)29)
    13-22(31-24)14-6-9-30-10-
    7-14/h1-5,8,11-14,30H,6-7
    ,9-10H2;
    WLMGLORLNFEUDG-UHFFFAOYSA-N    		 [O-][n+]1ccc2c(cc(nc2c1c3c(Cl)cccc3Cl)C4
    CCNCC4)c5ccc(F)cc5F; Fc1ccc(c(F)c1)c2cc(
    nc3c2cc[n+]([O-])c3c4c(Cl)cccc4Cl)C5CCNC
    C5; c1cc(c(c(c1)Cl)c2c3c(cc[n+]2[O-])c(c
    c(n3)C4CCNCC4)c5ccc(cc5F)F)Cl    		 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide
    29437
    MII
    CHEMBL575
    DB01603
    ZINC000003831070    		 2 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    7(2)12(16(22)23)19-14(21)
    11(15(19)26-17)18-13(20)1
    0-8(24-3)6-5-7-9(10)25-4/
    h5-7,11-12,15H,1-4H3,(H,1
    8,20)(H,22,23)/t11-,12+,1
    5-/m1/s1;
    RJQXTJLFIWVMTO-TYNCELHUSA-N    		 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)
    c3c(cccc3OC)OC)C(=O)O)C; COc1cccc(OC)c1C
    (=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C
    (O)=O; COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(
    C)(C)[CH](N3C2=O)C(O)=O; CC1(C(N2C(S1)C(
    C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C    		 methicillin
    29438
    MIJ    		 1 C28 H35 N5 O6 InChI=1S/C28H35N5O6/c1-29
    -27(38)24(35)21(16-19-11-
    12-30-25(19)36)32-26(37)2
    2(14-18-9-10-18)33-13-5-8
    -20(28(33)39)31-23(34)15-
    17-6-3-2-4-7-17/h2-8,13,1
    8-19,21-22,24,35H,9-12,14
    -16H2,1H3,(H,29,38)(H,30,
    36)(H,31,34)(H,32,37)/t19
    -,21-,22-,24+/m0/s1;
    QZDBNMWKNRLEHS-NRTAZHGZSA-N    		 CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C
    =CC=C(C3=O)NC(=O)Cc4ccccc4)O; CNC(=O)[C@
    H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C
    C2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O; CNC
    (=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc
    4)O; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC
    (=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4
    )C3=O    		 (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide
    29439
    MIK
    ZINC000006393769    		 0 C12 H18 N4 O2 InChI=1S/C12H18N4O2/c13-1
    0(12(17)18)3-1-2-6-16-11(
    14)9-4-7-15-8-5-9/h4-5,7-
    8,10H,1-3,6,13H2,(H2,14,1
    6)(H,17,18)/t10-/m0/s1;
    PJJTVLHYIWKZDX-JTQLQIEISA-N    		 c1cnccc1/C(=N/CCCC[C@@H](C(=O)O)N)/N; O=
    C(O)C(N)CCCC/N=C(/c1ccncc1)N; N[CH](CCCC
    N=C(N)c1ccncc1)C(O)=O; N[C@@H](CCCCN=C(N
    )c1ccncc1)C(O)=O; c1cnccc1C(=NCCCCC(C(=O
    )O)N)N    		 METHYL ISONICOTINIMIDATE LYSINE
    29440
    MIL
    CHEMBL189
    DB00235
    ZINC000009224016    		 2 C12 H9 N3 O InChI=1S/C12H9N3O/c1-8-11
    (9-2-4-14-5-3-9)6-10(7-13
    )12(16)15-8/h2-6H,1H3,(H,
    15,16);
    PZRHRDRVRGEVNW-UHFFFAOYSA-N    		 CC1=C(C=C(C(=O)N1)C#N)c2ccncc2; CC1=C(C=
    C(C#N)C(=O)N1)c2ccncc2; N#CC1=CC(=C(NC1=
    O)C)c2ccncc2    		 MILRINONE
    29441
    MIM
    CHEMBL6269
    DB02477
    ZINC000014880363    		 3 C33 H52 N6 O4 InChI=1S/C33H52N6O4/c1-25
    -35-20-22-39(25)21-8-6-11
    -27-13-15-28(16-14-27)23-
    31(41)37-30(24-40)33(43)3
    8-29(12-5-7-18-34)32(42)3
    6-19-17-26-9-3-2-4-10-26/
    h13-16,20,22,26,29-30,40H
    ,2-12,17-19,21,23-24,34H2
    ,1H3,(H,36,42)(H,37,41)(H
    ,38,43)/t29-,30-/m0/s1;
    WHLPIOSHBKQGHA-KYJUHHDHSA-N    		 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C
    (=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3; Cc1n
    ccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@
    @H](CCCCN)C(=O)NCCC3CCCCC3)cc2; O=C(NCCC
    1CCCCC1)C(NC(=O)C(NC(=O)Cc2ccc(cc2)CCCCn
    3ccnc3C)CO)CCCCN; Cc1nccn1CCCCc2ccc(cc2)
    CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCC
    C3; Cc1nccn1CCCCc2ccc(CC(=O)N[CH](CO)C(=
    O)N[CH](CCCCN)C(=O)NCCC3CCCCC3)cc2    		 [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
    29442
    MIN
    CHEMBL125181
    DB08187
    ZINC000100036469    		 1 C22 H34 N4 O2 InChI=1S/C22H34N4O2/c1-24
    -19(14-16-6-3-2-4-7-16)22
    (28)26-13-5-8-20(26)21(27
    )25-15-17-9-11-18(23)12-1
    0-17/h2-4,6-7,17-20,24H,5
    ,8-15,23H2,1H3,(H,25,27)/
    t17-,18-,19-,20+/m1/s1;
    MDSVGJAUFNXYRR-WTGUMLROSA-N    		 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N
    CC3CCC(CC3)N; O=C(NCC1CCC(N)CC1)C3N(C(=O
    )C(NC)Cc2ccccc2)CCC3; CN[C@H](Cc1ccccc1)
    C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N
    )CC3; CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC
    3CCC(CC3)N; CN[CH](Cc1ccccc1)C(=O)N2CCC[
    CH]2C(=O)NC[CH]3CC[CH](N)CC3    		 METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
    29443
    MIO
    ZINC000001604212    		 6 C4 H6 N2 O InChI=1S/C4H6N2O/c1-3-2-4
    (5)7-6-3/h2H,5H2,1H3;
    FNXYWHTZDAVRTB-UHFFFAOYSA-N    		 Cc1cc(N)on1; Cc1cc(on1)N; n1oc(N)cc1C 3-methyl-1,2-oxazol-5-amine
    29444
    MIP    		 0 C3 H9 O4 P InChI=1/C3H9O4P/c1-3(2)7-
    8(4,5)6/h3H,1-2H3,(H2,4,5
    ,6)/f/h4-5H;
    QPPQHRDVPBTVEV-NUMVZRSTCF    		 CC(C)OP(=O)(O)O; CC(C)O[P](O)(O)=O; O=P(
    O)(O)OC(C)C    		 MONOISOPROPYL ESTER PHOSPHONIC ACID
    29445
    MIQ    		 4 C17 H17 N3 O5 InChI=1S/C17H17N3O5/c21-1
    4-4-3-13(15(22)18-14)20-1
    6(23)11-2-1-10(9-12(11)17
    (20)24)19-5-7-25-8-6-19/h
    1-2,9,13H,3-8H2,(H,18,21,
    22)/t13-/m0/s1;
    CCCSRHUSXCBFJZ-ZDUSSCGKSA-N    		 c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)C4CCC(=O)
    NC4=O; O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=
    O)N1CCOCC1; c1cc2c(cc1N3CCOCC3)C(=O)N(C2
    =O)[C@H]4CCC(=O)NC4=O; O=C1CC[CH](N2C(=O
    )c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1; O=C1CC[
    C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)
    N1    		 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
    29446
    MIR    		 0 C5 H12 N O6 P InChI=1S/C5H12NO6P/c1-2-1
    1-13(9,10)12-3-4(6)5(7)8/
    h4H,2-3,6H2,1H3,(H,7,8)(H
    ,9,10)/t4-/m0/s1;
    ULHXUTHSGPNKSO-BYPYZUCNSA-N    		 CCO[P](O)(=O)OC[CH](N)C(O)=O; CCO[P@](=O
    )(O)OC[C@@H](C(=O)O)N; CCO[P@@](O)(=O)OC
    [C@H](N)C(O)=O; O=P(OCC)(OCC(N)C(=O)O)O;
    CCOP(=O)(O)OCC(C(=O)O)N    		 Monoethylphosphorylserine;
    O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine
    29447
    MIS
    DB01805
    ZINC000006364759    		 0 C6 H14 N O6 P InChI=1S/C6H14NO6P/c1-4(2
    )13-14(10,11)12-3-5(7)6(8
    )9/h4-5H,3,7H2,1-2H3,(H,8
    ,9)(H,10,11)/t5-/m0/s1;
    DALHHSOTZKMXMV-YFKPBYRVSA-N    		 CC(C)O[P@](=O)(O)OC[C@@H](C(=O)O)N; CC(C
    )O[P](O)(=O)OC[CH](N)C(O)=O; CC(C)OP(=O)
    (O)OCC(C(=O)O)N; O=P(OCC(N)C(=O)O)(OC(C)
    C)O; CC(C)O[P@@](O)(=O)OC[C@H](N)C(O)=O    		 MONOISOPROPYLPHOSPHORYLSERINE
    29448
    MIT    		 2 C23 H37 N6 O5 S InChI=1S/C23H36N6O5S/c1-1
    4-8-10-29(18(12-14)22(31)
    32)21(30)17(6-4-9-26-23(2
    4)25)28-35(33,34)19-7-3-5
    -16-11-15(2)13-27-20(16)1
    9/h3,5,7,14-15,17-18,27-2
    8H,4,6,8-13H2,1-2H3,(H,31
    ,32)(H4,24,25,26)/p+1/t14
    -,15-,17+,18-/m1/s1;
    KXNPVXPOPUZYGB-XYVMCAHJSA-O    		 C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](C
    CCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[C@@H
    ](C)CNc23; CC1CCN(C(C1)C(=O)O)C(=O)C(CCC
    NC(=[NH2+])N)NS(=O)(=O)c2cccc3c2NCC(C3)C
    ; O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3
    cccc2c3NCC(C)C2)CCCNC(=[NH2+])\N; C[C@@H
    ]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=
    [NH2+])N)NS(=O)(=O)c2cccc3c2NC[C@@H](C3)
    C; C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CC
    CNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[CH](C
    )CNc23    		 amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium;
    R-argatroban;
    MQPA;
    MD-805;
    MITSUBISHI INHIBITOR
    29449
    MIU
    CHEMBL387841
    ZINC000016051611    		 1 C20 H32 F3 N7 O3 S InChI=1S/C20H32F3N7O3S/c2
    1-20(22,23)15-4-1-5-16(14
    -15)34(32,33)28-17(6-2-8-
    27-19(25)26)18(31)30-12-1
    0-29(11-13-30)9-3-7-24/h1
    ,4-5,14,17,28H,2-3,6-13,2
    4H2,(H4,25,26,27)/t17-/m0
    /s1;
    KGJKWHCPJPBEJP-KRWDZBQOSA-N    		 FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN
    (CCCN)CC2)CCC/N=C(\\N)N; c1cc(cc(c1)S(=O
    )(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C
    (F)(F)F; c1cc(cc(c1)S(=O)(=O)N[C@@H](CCC
    N=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F; NC
    CCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O
    )(=O)c2cccc(c2)C(F)(F)F; NCCCN1CCN(CC1)C
    (=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(
    c2)C(F)(F)F    		 N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE;
    L-ARGININE TEMPLATE INHIBITOR CS107
    29450
    MIV
    ZINC000087528531    		 10 C37 H61 N O11 InChI=1S/C37H61NO11/c1-11
    -29-26(20-45-37-35(44-10)
    34(43-9)31(41)25(6)47-37)
    14-12-13-15-28(39)22(3)18
    -23(4)33(21(2)16-17-30(40
    )48-29)49-36-32(42)27(38(
    7)8)19-24(5)46-36/h12-17,
    21-27,29,31-37,41-42H,11,
    18-20H2,1-10H3/b14-12+,15
    -13+,17-16+/t21-,22+,23-,
    24+,25+,26+,27-,29+,31+,3
    2+,33+,34+,35+,36-,37+/m0
    /s1;
    DBTIHDIIXPQOFR-JMHKOBKLSA-N    		 CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](
    C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O
    )C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](O
    C)[CH]3OC; CC[C@H]1OC(=O)\C=C\[C@H](C)[C
    @@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(
    C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@
    @H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC
    )[C@H]3OC; CCC1C(C=CC=CC(=O)C(CC(C(C(C=C
    C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC
    3C(C(C(C(O3)C)O)OC)OC; CC[C@@H]1[C@H](\C
    =C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](
    \C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H
    ](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]
    ([C@@H]([C@H](O3)C)O)OC)OC    		 MYCINAMICIN IV
    29451
    MIW    		 1 C33 H38 F2 N5 O7 P S2 InChI=1S/C33H38F2N5O7PS2/
    c1-32(2,3)28(37-29(42)26-
    16-19-15-20(8-10-24(19)50
    -26)33(34,35)48(45,46)47)
    31(44)40-13-6-7-23(40)30(
    43)39(14-12-27(41)38(4)5)
    21-9-11-25-22(17-21)36-18
    -49-25/h8-11,15-18,23,28H
    ,6-7,12-14H2,1-5H3,(H,37,
    42)(H2,45,46,47)/t23-,28+
    /m0/s1;
    GKPJRLZYUBSWJX-NEKDWFFYSA-N    		 CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CC
    C(=O)N(C)C)c2ccc3c(c2)ncs3)NC(=O)c4cc5cc
    (ccc5s4)C(F)(F)P(=O)(O)O; CN(C)C(=O)CCN(
    C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(
    cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5
    scnc5c4; CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CC
    C(=O)N(C)C)c2ccc3c(c2)ncs3)NC(=O)c4cc5cc
    (ccc5s4)C(F)(F)P(=O)(O)O; CN(C)C(=O)CCN(
    C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3
    ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4
    ccc5scnc5c4; CN(C)C(=O)CCN(c1ccc2scnc2c1
    )C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1
    )C(F)(F)P(=O)(O)O)C(C)(C)C    		 N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide
    29452
    MIX
    CHEMBL58
    DB01204
    ZINC000003794794    		 14 C22 H28 N4 O6 InChI=1S/C22H28N4O6/c27-1
    1-9-23-5-7-25-13-1-2-14(2
    6-8-6-24-10-12-28)18-17(1
    3)21(31)19-15(29)3-4-16(3
    0)20(19)22(18)32/h1-4,23-
    30H,5-12H2;
    KKZJGLLVHKMTCM-UHFFFAOYSA-N    		 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)
    c3C(=O)c12; O=C2c1c(c(NCCNCCO)ccc1NCCNCC
    O)C(=O)c3c2c(O)ccc3O; c1cc(c2c(c1NCCNCCO
    )C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO    		 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE;
    MITOXANTRONE;
    1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
    29453
    MIY
    CHEMBL1434
    DB01017
    ZINC000014879992    		 35 C23 H27 N3 O7 InChI=1S/C23H27N3O7/c1-25
    (2)12-5-6-13(27)15-10(12)
    7-9-8-11-17(26(3)4)19(29)
    16(22(24)32)21(31)23(11,3
    3)20(30)14(9)18(15)28/h5-
    6,9,11,17,27,29-30,33H,7-
    8H2,1-4H3,(H2,24,32)/t9-,
    11-,17-,23-/m0/s1;
    DYKFCLLONBREIL-KVUCHLLUSA-N    		 CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C
    3C2=O)O)O)C(=O)N)O)N(C)C)O; CN(C)[CH]1[C
    H]2C[CH]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C]2(O
    )C(=O)C(=C1O)C(N)=O)N(C)C; O=C(N)C1=C(O)
    C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(c
    (ccc3O)N(C)C)C4; CN(C)c1ccc(c2c1C[C@H]3C
    [C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O
    )O)C(=O)N)O)N(C)C)O; CN(C)[C@H]1[C@@H]2C
    [C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)
    C(=O)C(=C1O)C(N)=O)N(C)C    		 (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE;
    MINOCYCLINE
    29454
    MIZ
    CHEMBL1234341
    ZINC000006187776    		 1 C13 H18 N3 InChI=1S/C13H18N3/c1-10-6
    -11(2)16(12(3)7-10)5-4-13
    -8-14-9-15-13/h6-9H,4-5H2
    ,1-3H3,(H,14,15)/q+1;
    OTRDYFGWTSDQPE-UHFFFAOYSA-N    		 Cc1cc([n+](c(c1)C)CCc2c[nH]cn2)C; Cc1cc(
    C)[n+](CCc2c[nH]cn2)c(C)c1; n1c(cnc1)CC[
    n+]2c(cc(cc2C)C)C    		 1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium
    29455
    MJ0    		 2 C29 H37 N5 O6 InChI=1S/C29H37N5O6/c1-30
    -28(39)25(36)22(17-20-13-
    14-31-26(20)37)33-27(38)2
    3(16-19-9-10-19)34-15-5-8
    -21(29(34)40)32-24(35)12-
    11-18-6-3-2-4-7-18/h2-8,1
    5,19-20,22-23,25,36H,9-14
    ,16-17H2,1H3,(H,30,39)(H,
    31,37)(H,32,35)(H,33,38)/
    t20-,22-,23-,25+/m0/s1;
    ZZWBXRBGXJAYNA-ALJFMCDRSA-N    		 CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@H](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc
    4)C3=O; CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC
    1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(
    =O)CCc4ccccc4)O; CNC(=O)C(C(CC1CCNC1=O)N
    C(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4cc
    ccc4)O; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)CCc4cc
    ccc4)C3=O    		 (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide;
    (S)-3-((S)-3-cyclopropyl-2-(2-oxo-3-(3-phenylpropanamido)pyridin-1(2H)-yl)propanamido)-N-methyl-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide;
    RK-90 inhibitor (covalently bound to protein)
    29456
    MJ1    		 0 C15 H15 F2 N3 O5 InChI=1S/C15H15F2N3O5/c1-
    6(21)13(18)14-19-8(15(25)
    20(14)5-10(23)24)4-7-2-3-
    9(22)12(17)11(7)16/h2-4,6
    ,13,21-22H,5,18H2,1H3,(H,
    23,24)/b8-4-/t6-,13+/m1/s
    1;
    LFWWOBUEEPZQHA-IVTRNPMTSA-N    		 C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(F)c
    2F)/C(=O)N1CC(O)=O; C1(=NC(C(N1CC(O)=O)=
    O)=[C@H]c2c(c(F)c(cc2)O)F)C(C(O)C)N; CC(
    C(C1=NC(=Cc2ccc(c(c2F)F)O)C(=O)N1CC(=O)O
    )N)O; C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(F
    )c2F)C(=O)N1CC(O)=O; C[C@H]([C@@H](C1=N/
    C(=C\c2ccc(c(c2F)F)O)/C(=O)N1CC(=O)O)N)O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    29457
    MJ2
    ZINC000037466972    		 1 C8 H11 N O2 S InChI=1S/C8H11NO2S/c1-6-3
    -7(2)5-8(4-6)12(9,10)11/h
    3-5H,1-2H3,(H2,9,10,11);
    BRPHYVPAIXLWED-UHFFFAOYSA-N    		 Cc1cc(cc(c1)S(=O)(=O)N)C; Cc1cc(C)cc(c1)
    [S](N)(=O)=O    		 3,5-dimethylbenzenesulfonamide
    29458
    MJ3
    ZINC000095628035    		 4 C19 H28 N4 O18 P2 InChI=1S/C19H28N4O18P2/c1
    -6(24)20-10-11(21-7(2)25)
    18(39-15(13(10)28)17(30)3
    1)40-43(35,36)41-42(33,34
    )37-5-8-12(27)14(29)16(38
    -8)23-4-3-9(26)22-19(23)3
    2/h3-4,8,10-16,18,27-29H,
    5H2,1-2H3,(H,20,24)(H,21,
    25)(H,30,31)(H,33,34)(H,3
    5,36)(H,22,26,32)/t8-,10-
    ,11+,12-,13+,14-,15+,16-,
    18-/m1/s1;
    GZLIMKLKXDFTJR-ZVWGYSLJSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O[CH](O[P](O)(=O
    )O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; O=C1
    C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2
    OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O)C(O)C1
    O; CC(=O)N[C@@H]1[C@@H]([C@H](O[C@@H]([C
    @H]1O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2
    [C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)
    O)NC(=O)C; CC(=O)NC1C(C(OC(C1O)C(=O)O)OP
    (=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)N
    C3=O)O)O)NC(=O)C; CC(=O)N[C@H]1[C@H](O)[
    C@H](O[C@H](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)[C@H]1NC(C)=O)C(O)=O    		 (2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[[[(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]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid;
    UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid
    29459
    MJ4
    ZINC000000360078    		 2 C9 H15 N O S InChI=1S/C9H15NOS/c1-7(11
    )5-10-6-9-4-3-8(2)12-9/h3
    -4,7,10-11H,5-6H2,1-2H3/t
    7-/m1/s1;
    JLVFMHMDKADIAM-SSDOTTSWSA-N    		 N(CC(C)O)Cc1ccc(s1)C; C[CH](O)CNCc1sc(C)
    cc1; Cc1ccc(s1)CNCC(C)O; C[C@@H](O)CNCc1
    sc(C)cc1; Cc1ccc(s1)CNC[C@@H](C)O    		 (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
    29460
    MJ5
    CHEMBL148755
    ZINC000013559002    		 8 C13 H12 O2 InChI=1S/C13H12O2/c1-10-7
    -8-13(12(14)9-10)15-11-5-
    3-2-4-6-11/h2-9,14H,1H3;
    HUPPMDCSGSHZHI-UHFFFAOYSA-N    		 O(c1ccccc1)c2ccc(cc2O)C; Cc1ccc(Oc2ccccc
    2)c(O)c1; Cc1ccc(c(c1)O)Oc2ccccc2    		 5-methyl-2-phenoxyphenol
    29461
    MJ6    		 1 C32 H38 Br F2 N4 O7 P S InChI=1S/C32H38BrF2N4O7PS
    /c1-31(2,3)27(36-28(41)25
    -18-19-17-20(8-13-24(19)4
    8-25)32(34,35)47(44,45)46
    )30(43)39-15-6-7-23(39)29
    (42)38(16-14-26(40)37(4)5
    )22-11-9-21(33)10-12-22/h
    8-13,17-18,23,27H,6-7,14-
    16H2,1-5H3,(H,36,41)(H2,4
    4,45,46)/t23-,27+/m0/s1;
    QHZWEMYLRQTCHK-WNCULLNHSA-N    		 CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)
    C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)
    (F)P(=O)(O)O; CN(C)C(=O)CCN(c1ccc(Br)cc1
    )C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1
    )C(F)(F)P(=O)(O)O)C(C)(C)C; CN(C)C(=O)CC
    N(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3cc
    c(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4cc
    c(Br)cc4; CC(C)(C)[C@@H](C(=O)N1CCC[C@H]
    1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)
    c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O; CN(C)C(
    =O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=
    O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)
    (C)C)c4ccc(Br)cc4    		 N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
    29462
    MJ7
    CHEMBL5185202    		 5 C27 H31 Cl N6 O3 S InChI=1S/C27H31ClN6O3S/c2
    8-20-8-6-18(7-9-20)19-5-3
    -4-17(12-19)13-30-10-1-2-
    11-38-14-21-23(35)24(36)2
    7(37-21)34-16-33-22-25(29
    )31-15-32-26(22)34/h3-9,1
    2,15-16,21,23-24,27,30,35
    -36H,1-2,10-11,13-14H2,(H
    2,29,31,32)/t21-,23-,24-,
    27-/m1/s1;
    UDFJXRJYAZANFF-VBHAUSMQSA-N    		 c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSC[C@@H]3[
    C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4cc
    cc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O; C1(OC(
    C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4
    ccc(cc4)Cl)ccc5; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C
    @@H](O)[C@H]3O; c1cc(cc(c1)c2ccc(cc2)Cl)
    CNCCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
    29463
    MJ8    		 1 C24 H42 N9 O12 P S2 InChI=1S/C24H42N9O12PS2/c
    1-24(2,10-44-46(39,40)41)
    19(37)22(38)28-4-3-15(34)
    27-5-6-47-13(7-25)9-48(42
    ,43)32-8-14-17(35)18(36)2
    3(45-14)33-12-31-16-20(26
    )29-11-30-21(16)33/h11-14
    ,17-19,23,32,35-37H,3-10,
    25H2,1-2H3,(H,27,34)(H,28
    ,38)(H2,26,29,30)(H2,39,4
    0,41)/t13-,14-,17-,18-,19
    +,23-/m1/s1;
    AKPDLNPLPXRYTO-XGVFZYDCSA-N    		 O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)
    CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)
    =O)CN; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O
    )C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC
    C(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    S[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O)O    		 5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
    29464
    MJA
    ZINC000021981246    		 4 C19 H30 O5 InChI=1S/C19H30O5/c1-11-7
    -13-4-3-12(2)16(19(13)17(
    22)8-11)6-5-14(20)9-15(21
    )10-18(23)24/h3-4,7,11-12
    ,14-17,19-22H,5-6,8-10H2,
    1-2H3,(H,23,24)/t11-,12-,
    14+,15+,16-,17-,19-/m0/s1;
    FJQFRDAWQRBFCG-IRUSZSJRSA-N    		 CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)
    O)O; O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O
    )C12)C)C; C[C@@H]1C[C@@H]([C@@H]2[C@H]([
    C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O
    )O)O; C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C
    [CH](O)CC(O)=O)[CH](C)C=CC2=C1; C[C@@H]1
    C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H
    ](O)CC(O)=O)[C@@H](C)C=CC2=C1    		 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid;
    Monacolin J acid
    29465
    MJB
    CHEMBL3183736
    ZINC000019230137    		 1 C6 H14 N2 O InChI=1S/C6H14N2O/c9-6-5-
    8-3-1-7-2-4-8/h7,9H,1-6H2;
    WFCSWCVEJLETKA-UHFFFAOYSA-N    		 C1CN(CCN1)CCO; OCCN1CCNCC1 2-piperazin-1-ylethanol
    29466
    MJC    		 1 C61 H103 O9 P InChI=1S/C61H103O9P/c1-46
    (2)23-13-24-47(3)25-14-26
    -48(4)27-15-28-49(5)29-16
    -30-50(6)31-17-32-51(7)33
    -18-34-52(8)35-19-36-53(9
    )37-20-38-54(10)39-21-40-
    55(11)41-22-42-56(12)43-4
    4-68-71(66,67)70-61-60(65
    )59(64)58(63)57(45-62)69-
    61/h23,25,27,29,31,33,35,
    37,39,41,56-65H,13-22,24,
    26,28,30,32,34,36,38,40,4
    2-45H2,1-12H3,(H,66,67)/b
    47-25+,48-27?,49-29-,50-3
    1?,51-33+,52-35+,53-37+,5
    4-39-,55-41?/t56-,57-,58-
    ,59+,60+,61+/m1/s1;
    FVCCNKBLEFCPJO-ALFQADJPSA-N    		 C[C@H](CCC=C(C)CCC=C(C)CC/C=C(\C)/CC/C=C
    (\C)/CC/C=C(\C)/CCC=C(C)CC/C=C(/C)\CC/C=
    C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O[
    C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)
    O; C[C@@H](CCO[P](O)(=O)O[C@@H]1O[C@H](C
    O)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(/C)CC
    \C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC
    \C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC
    C=C(C)C; C[CH](CCO[P](O)(=O)O[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; CC(CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)
    (O)OC1C(C(C(C(O1)CO)O)O)O    		 dolichyl phosphate mannose
    29467
    MJD    		 1 C33 H42 F2 N4 O8 S InChI=1S/C33H42F2N4O8S/c1
    -17(2)13-39(48(42,43)23-5
    -6-26-29(12-23)46-32(37-2
    6)36-18(3)4)14-28(40)27(9
    -19-7-21(34)11-22(35)8-19
    )38-33(41)47-30-20-10-24-
    25(30)16-45-31(24)44-15-2
    0/h5-8,11-12,17-18,20,24-
    25,27-28,30-31,40H,9-10,1
    3-16H2,1-4H3,(H,36,37)(H,
    38,41)/t20-,24-,25-,27+,2
    8-,30+,31+/m1/s1;
    CWXXPJPGGDAFCZ-LZEUUTFHSA-N    		 C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F
    )C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6
    )NC(C)C; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC
    (=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c
    (c5)oc(n6)NC(C)C; CC(C)CN(C[CH](O)[CH](C
    c1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4O
    C[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C
    )oc6c5; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)
    cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@
    @H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)
    oc6c5; CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)
    F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO
    [C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)N
    C(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    29468
    MJE
    CHEMBL4435145    		 5 C20 H12 Cl2 N2 O3 S InChI=1S/C20H12Cl2N2O3S/c
    1-10-9-15-18(28-10)17(11-
    5-7-12(8-6-11)20(26)27)23
    -24(15)19(25)16-13(21)3-2
    -4-14(16)22/h2-9H,1H3,(H,
    26,27);
    LDKVVDVRWBVBGM-UHFFFAOYSA-N    		 Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4cc
    c(cc4)C(=O)O; Cc1sc2c(c1)n(nc2c3ccc(cc3)
    C(O)=O)C(=O)c4c(Cl)cccc4Cl    		 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
    29469
    MJF
    ZINC000095573294    		 1 C18 H15 Cl O5 InChI=1S/C18H15ClO5/c19-1
    3-8-6-12(7-9-13)15(20)10-
    14(11-4-2-1-3-5-11)16(17(
    21)22)18(23)24/h1-9,14,16
    H,10H2,(H,21,22)(H,23,24)
    /t14-/m0/s1;
    XOOQYQRTMFAOAP-AWEZNQCLSA-N    		 OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2cccc
    c2)C(O)=O; c1ccc(cc1)C(CC(=O)c2ccc(cc2)C
    l)C(C(=O)O)C(=O)O; OC(=O)C([CH](CC(=O)c1
    ccc(Cl)cc1)c2ccccc2)C(O)=O; c1ccc(cc1)[C
    @H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O;
    O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(
    =O)O    		 [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
    29470
    MJG
    ZINC000014191480    		 1 C32 H41 N5 O4 S2 InChI=1S/C32H41N5O4S2/c1-
    20-16-26(41-7)25(30(40)37
    -14-12-36(13-15-37)22(3)3
    8)17-27(20)42-28-19-34-31
    (43-28)35-29(39)24-10-8-2
    3(9-11-24)18-33-21(2)32(4
    ,5)6/h8-11,16-17,19,21,33
    H,12-15,18H2,1-7H3,(H,34,
    35,39)/t21-/m0/s1;
    ZHXNIYGJAOPMSO-NRFANRHFSA-N    		 Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC
    (C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC; CO
    c1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(
    C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O;
    COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C
    (C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
    ; O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1
    )c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C;
    Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[
    C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)O
    C    		 N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide
    29471
    MJH    		 1 C19 H25 N5 O2 InChI=1S/C19H25N5O2/c20-1
    6(11-14-5-2-1-3-6-14)19(2
    6)24-10-4-7-17(24)18(25)2
    2-9-8-15-12-21-13-23-15/h
    1-3,5-6,12-13,16-17H,4,7-
    11,20H2,(H,21,23)(H,22,25
    )/t16-,17+/m1/s1;
    VZRYMNJWZAFRGA-SJORKVTESA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCc3c[nH]
    cn3)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCCc3c[nH]cn3; c1ccc(cc1)C[C@H](C(=
    O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3)N; N[CH]
    (Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH
    ]cn3    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
    29472
    MJI
    CHEMBL1234344
    ZINC000015546241    		 7 C22 H44 F3 O6 P InChI=1S/C22H44F3O6P/c1-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-29-18-21(31-3
    2(26,27)28-2)19-30-20-22(
    23,24)25/h21H,3-20H2,1-2H
    3,(H,26,27)/t21-/m1/s1;
    XPTFBVFCGHXMRK-OAQYLSRUSA-N    		 CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@
    ](=O)(O)OC; FC(F)(F)COCC(OP(=O)(OC)O)COC
    CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCOCC(COC
    C(F)(F)F)OP(=O)(O)OC; CCCCCCCCCCCCCCCCOC
    [CH](COCC(F)(F)F)O[P](O)(=O)OC; CCCCCCCC
    CCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O
    )OC    		 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE;
    MJ33 INHIBITOR
    29473
    MJJ
    ZINC000077270375    		 6 C14 H23 N O10 InChI=1S/C14H23NO10/c1-6(
    16)15-10-8(18)4-14(23-3,1
    3(21)22)25-12(10)11(20)9(
    19)5-24-7(2)17/h8-12,18-2
    0H,4-5H2,1-3H3,(H,15,16)(
    H,21,22)/t8-,9+,10+,11+,1
    2+,14+/m0/s1;
    NIEBVOWRRSQMQG-KXEMTNKZSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)
    O)OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH]
    (O1)[CH](O)[CH](O)COC(C)=O)C(O)=O; CO[C@
    @]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C
    @H](O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[C
    @@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](C
    OC(=O)C)O)O)(C(=O)O)OC)O; OC1C(NC(C)=O)C
    (OC(C1)(C(O)=O)OC)C(C(O)COC(=O)C)O    		 methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    29474
    MJK    		 1 C19 H22 Br N3 O2 S InChI=1S/C19H22BrN3O2S/c2
    0-17-9-8-14(26-17)12-22-1
    8(24)16-7-4-10-23(16)19(2
    5)15(21)11-13-5-2-1-3-6-1
    3/h1-3,5-6,8-9,15-16H,4,7
    ,10-12,21H2,(H,22,24)/t15
    -,16+/m1/s1;
    HHWGPQDAJQABMP-CVEARBPZSA-N    		 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC
    c3ccc(s3)Br)N; N[C@H](Cc1ccccc1)C(=O)N2C
    CC[C@H]2C(=O)NCc3sc(Br)cc3; N[CH](Cc1ccc
    cc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3; c
    1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(s3)
    Br)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
    29475
    MJL
    ZINC000095628038    		 12 C19 H28 N4 O18 P2 InChI=1S/C19H28N4O18P2/c1
    -6(24)20-10-11(21-7(2)25)
    18(39-15(13(10)28)17(30)3
    1)40-43(35,36)41-42(33,34
    )37-5-8-12(27)14(29)16(38
    -8)23-4-3-9(26)22-19(23)3
    2/h3-4,8,10-16,18,27-29H,
    5H2,1-2H3,(H,20,24)(H,21,
    25)(H,30,31)(H,33,34)(H,3
    5,36)(H,22,26,32)/t8-,10-
    ,11-,12-,13+,14-,15+,16-,
    18-/m1/s1;
    GZLIMKLKXDFTJR-LTMKHLKMSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O[CH](O[P](O)(=O
    )O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; CC(=
    O)N[C@H]1[C@H](O)[C@H](O[C@H](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)[C@@H]1NC(C)=O)C(O)=
    O; O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O
    )(O)OC2OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O
    )C(O)C1O; CC(=O)N[C@@H]1[C@H]([C@H](O[C@
    @H]([C@H]1O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[
    C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC
    3=O)O)O)NC(=O)C; CC(=O)NC1C(C(OC(C1O)C(=
    O)O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C
    C(=O)NC3=O)O)O)NC(=O)C    		 (2~{S},3~{S},4~{R},5~{R},6~{R})-4,5-diacetamido-6-[[[(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]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid;
    UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
    29476
    MJM    		 2 C22 H21 N O2 InChI=1S/C22H21NO2/c1-15-
    21(22(24)19-9-5-6-10-20(1
    9)23-15)16-11-13-18(14-12
    -16)25-17-7-3-2-4-8-17/h2
    -4,7-8,11-14,19H,5-6,9-10
    H2,1H3/t19-/m0/s1;
    HIEQRZFLXIDNCA-IBGZPJMESA-N    		 CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc
    4)cc3; CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)
    Oc4ccccc4; CC1=C(C(=O)[C@H]2CCCCC2=N1)c3
    ccc(Oc4ccccc4)cc3    		 (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
    29477
    MJN    		 6 C33 H35 N5 O4 InChI=1S/C33H35N5O4/c1-21
    -16-30(39)36-27-10-8-23(1
    7-26(21)27)19-31(40)38-14
    -12-22(13-15-38)18-29(32(
    41)34-2)37-33(42)28-11-9-
    25(20-35-28)24-6-4-3-5-7-
    24/h3-11,16-17,20,22,29H,
    12-15,18-19H2,1-2H3,(H,34
    ,41)(H,36,39)(H,37,42)/t2
    9-/m1/s1;
    KTPZIQXMURKYQT-GDLZYMKVSA-N    		 CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(
    =O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5;
    O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(
    =O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1; CC1=C
    C(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H](
    C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5; CNC(=O
    )[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C
    )c3c2)NC(=O)c4ccc(cn4)c5ccccc5; CC1=CC(=
    O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC
    )NC(=O)c4ccc(cn4)c5ccccc5    		 N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
    29478
    MJO
    CHEMBL5176327    		 4 C19 H21 N O5 InChI=1S/C19H21NO5/c1-11-
    15(21)16(22)17(23)19(25-1
    1)20-18(24)14-9-5-8-13(10
    -14)12-6-3-2-4-7-12/h2-11
    ,15-17,19,21-23H,1H3,(H,2
    0,24)/t11-,15+,16+,17-,19
    -/m0/s1;
    KFRIUGARMXQWFO-QFFBLRJASA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O
    )c2cccc(c2)c3ccccc3)O)O)O; C[C@@H]1O[C@H
    ](NC(=O)c2cccc(c2)c3ccccc3)[C@@H](O)[C@H
    ](O)[C@@H]1O; C[CH]1O[CH](NC(=O)c2cccc(c
    2)c3ccccc3)[CH](O)[CH](O)[CH]1O; CC1C(C(
    C(C(O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O    		 N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide;
    ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide
    29479
    MJP
    CHEMBL3422660
    ZINC000231375140    		 1 C17 H14 N4 O2 InChI=1S/C17H14N4O2/c18-8
    -11-10-20-16-6-5-14(7-15(
    11)16)23-13-3-1-12(2-4-13
    )21-17(22)9-19/h1-7,10,20
    H,9,19H2,(H,21,22);
    FTYQKBVNGALNLT-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C
    #N; NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2
    )cc1; O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3
    )CN    		 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide
    29480
    MJQ    		 0 C31 H33 Cl N2 O3 InChI=1S/C31H33ClN2O3/c1-
    20(2)28(34(17-7-16-33)31(
    36)23-12-10-21(3)11-13-23
    )30-26(18-22-8-5-4-6-9-22
    )29(35)25-15-14-24(32)19-
    27(25)37-30/h4-6,8-15,19-
    20,28H,7,16-18,33H2,1-3H3
    /t28-/m1/s1;
    PGXYIBJJCLWJST-MUUNZHRXSA-N    		 CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(C
    c3ccccc3)C(=O)c4ccc(Cl)cc4O2; O=C(c1ccc(
    cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3C
    c4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[
    C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4
    )C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(
    =O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C; CC(C)
    [C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3c
    cccc3)C(=O)c4ccc(Cl)cc4O2    		 N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide
    29481
    MJR    		 1 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c1-8
    -11(7-14-16-8)15-12(17)6-
    9-3-2-4-10(13)5-9/h2-5,7H
    ,6H2,1H3,(H,14,16)(H,15,1
    7);
    YSMRCXUJRFLNNU-UHFFFAOYSA-N    		 Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc
    1c[NH]nc1C)Cc1cccc(Cl)c1; Cc1n[nH]cc1NC(
    =O)Cc2cccc(Cl)c2    		 2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide
    29482
    MJS    		 0 C6 H18 B N2 O2 InChI=1S/C6H17BN2O2/c1-11
    -7(10)6(9)4-2-3-5-8/h6,10
    H,2-5,8-9H2,1H3/p+1/t6-/m
    0/s1;
    POFYNIGXYSRKTM-LURJTMIESA-O    		 B(C(CCCC[NH3+])N)(O)OC; OB(OC)C(N)CCCC[N
    H3+]; B([C@H](CCCC[NH3+])N)(O)OC; COB(O)
    [CH](N)CCCC[NH3+]; COB(O)[C@@H](N)CCCC[N
    H3+]    		 (5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
    29483
    MJT    		 1 C14 H11 N O2 S InChI=1S/C14H11NO2S/c15-1
    8(16,17)14-12-7-3-1-5-10(
    12)9-11-6-2-4-8-13(11)14/
    h1-9H,(H2,15,16,17);
    FKFZOFZWJNHJDE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c2ccccc2cc3ccccc13; c1ccc2
    c(c1)cc3ccccc3c2S(=O)(=O)N    		 anthracene-9-sulfonamide
    29484
    MJU
    ZINC000095920909    		 1 C21 H18 N8 S InChI=1S/C21H18N8S/c22-12
    -5-8-29(11-12)20-17-14-3-
    1-2-4-15(14)26-19(17)27-2
    1(28-20)30-13-9-16-18(25-
    10-13)24-7-6-23-16/h1-4,6
    -7,9-10,12H,5,8,11,22H2,(
    H,26,27,28)/t12-/m0/s1;
    YQQNXOBXIZYKPR-LBPRGKRZSA-N    		 N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH
    ]c6ccccc6c25; N[C@H]1CCN(C1)c2nc(Sc3cnc4
    nccnc4c3)nc5[nH]c6ccccc6c25; c1ccc2c(c1)
    c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6
    )nc5; c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@
    @H](C4)N)Sc5cc6c(nccn6)nc5; n2c(nc(c3c1c
    cccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5    		 (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
    29485
    MJV
    CHEMBL245621
    ZINC000000537818    		 4 C21 H22 Cl F N4 O2 InChI=1S/C21H22ClFN4O2/c2
    2-15-3-6-19-18(13-15)25-2
    1(29)27(19)17-7-10-26(11-
    8-17)12-9-24-20(28)14-1-4
    -16(23)5-2-14/h1-6,13,17H
    ,7-12H2,(H,24,28)(H,25,29
    );
    NBHPRWLFLUBAIE-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCCN2CCC(CC2)N3c4ccc(cc4NC
    3=O)Cl)F; Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N
    3C(=O)Nc4cc(Cl)ccc34; c4c3NC(=O)N(C1CCN(
    CC1)CCNC(=O)c2ccc(cc2)F)c3ccc4Cl    		 N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide;
    Halopemide
    29486
    MJW
    ZINC000000406930    		 2 C13 H13 N O InChI=1S/C13H13NO/c14-12-
    8-4-5-9-13(12)15-10-11-6-
    2-1-3-7-11/h1-9H,10,14H2;
    PLPVLSBYYOWFKM-UHFFFAOYSA-N    		 Nc1ccccc1OCc2ccccc2; c1ccc(cc1)COc2ccccc
    2N    		 2-phenylmethoxyaniline
    29487
    MJX
    CHEMBL36326
    ZINC000000005719    		 4 C18 H27 N5 O2 InChI=1S/C18H27N5O2/c19-1
    8(20)14-1-3-15(4-2-14)22-
    9-11-23(12-10-22)16-5-7-2
    1(8-6-16)13-17(24)25/h1-4
    ,16H,5-13H2,(H3,19,20)(H,
    24,25);
    QGEGSJUSWLLZLH-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O
    )=O; N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(
    =O)O)CC1; c1cc(ccc1C(=N)N)N2CCN(CC2)C3CC
    N(CC3)CC(=O)O; [H]/N=C(\c1ccc(cc1)N2CCN(
    CC2)C3CCN(CC3)CC(=O)O)/N    		 {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
    29488
    MJY
    CHEMBL4446255
    ZINC000199842166    		 4 C23 H26 Br F N4 O2 InChI=1S/C23H26BrFN4O2/c1
    -16(27-21(30)17-5-7-18(24
    )8-6-17)14-28-11-9-23(10-
    12-28)22(31)26-15-29(23)2
    0-4-2-3-19(25)13-20/h2-8,
    13,16H,9-12,14-15H2,1H3,(
    H,26,31)(H,27,30)/t16-/m0
    /s1;
    RFKXAYJUFUZBMA-INIZCTEOSA-N    		 CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=
    O)c4ccc(cc4)Br; C4N(CC(C)NC(c1ccc(cc1)Br
    )=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4; C[CH](
    CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c
    4ccc(Br)cc4; C[C@@H](CN1CCC2(CC1)N(CNC2=
    O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4; C[C@@H
    ](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O
    )c4ccc(cc4)Br    		 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
    29489
    MJZ
    ZINC000087496038    		 18 C17 H26 N4 O17 P2 InChI=1S/C17H26N4O17P2/c1
    -5(22)19-9-8(18)11(25)13(
    15(27)28)36-16(9)37-40(32
    ,33)38-39(30,31)34-4-6-10
    (24)12(26)14(35-6)21-3-2-
    7(23)20-17(21)29/h2-3,6,8
    -14,16,24-26H,4,18H2,1H3,
    (H,19,22)(H,27,28)(H,30,3
    1)(H,32,33)(H,20,23,29)/t
    6-,8-,9-,10-,11+,12-,13+,
    14-,16-/m1/s1;
    RRAQYLXLCYIZBB-HHKCBAECSA-N    		 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3OC(C(=O)O)C(O)C(N)C3NC(=O)C)O)O;
    CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[
    C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)
    =O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
    )C(=O)O)O)N; CC(=O)N[CH]1[CH](N)[CH](O)[
    CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O
    [CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=
    O; CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)O
    CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O
    )N
    29490
    MK0
    ZINC000087520428    		 1 C38 H77 O9 P InChI=1S/C38H77O9P/c1-7-8
    -9-10-11-17-29(2)18-12-19
    -30(3)20-13-21-31(4)22-14
    -23-32(5)24-15-25-33(6)26
    -16-27-45-48(43,44)47-38-
    37(42)36(41)35(40)34(28-3
    9)46-38/h29-42H,7-28H2,1-
    6H3,(H,43,44)/t29-,30-,31
    -,32-,33-,34+,35+,36-,37-
    ,38-/m0/s1;
    BWDAWKXFHWFXEQ-RIEBCBCMSA-N    		 CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH
    ](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O; CCCCCCCC(C)CCCC
    (C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C
    (C(C(C(O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C
    @H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C
    CCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H](
    [C@H](O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C@
    H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC
    CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[
    C@H](O)[C@@H]1O; O=P(O)(OC1OC(C(O)C(O)C1
    O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C
    )CCCCCCC    		 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
    29491
    MK1
    CHEMBL115
    DB00224
    ZINC000022448696    		 36 C36 H47 N5 O4 InChI=1S/C36H47N5O4/c1-36
    (2,3)39-35(45)31-24-40(22
    -26-12-9-15-37-21-26)16-1
    7-41(31)23-29(42)19-28(18
    -25-10-5-4-6-11-25)34(44)
    38-33-30-14-8-7-13-27(30)
    20-32(33)43/h4-15,21,28-2
    9,31-33,42-43H,16-20,22-2
    4H2,1-3H3,(H,38,44)(H,39,
    45)/t28-,29+,31+,32-,33+/
    m1/s1;
    CBVCZFGXHXORBI-PXQQMZJSSA-N    		 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[
    C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4
    ccccc34)Cc5cccnc5; O=C(NC2c1ccccc1CC2O)C
    (Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C
    c4cnccc4)CC5; CC(C)(C)NC(=O)[CH]1CN(CCN1
    C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](
    O)Cc4ccccc34)Cc5cccnc5; CC(C)(C)NC(=O)C1
    CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4C
    C3O)O)Cc5cccnc5; CC(C)(C)NC(=O)[C@@H]1C[
    N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=
    O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5    		 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
    INDINAVIR
    29492
    MK2
    CHEMBL590110
    ZINC000044460337    		 11 C19 H14 N6 O InChI=1S/C19H14N6O/c20-19
    -21-6-5-17(24-19)23-13-7-
    12-10-22-25-18(12)14(9-13
    )16-8-11-3-1-2-4-15(11)26
    -16/h1-10H,(H,22,25)(H3,2
    0,21,23,24);
    IQDDLNJTLVXFQA-UHFFFAOYSA-N    		 n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cn
    n5; c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)N
    c5ccnc(n5)N; Nc1nccc(Nc2cc3cn[nH]c3c(c2)
    c4oc5ccccc5c4)n1    		 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;
    N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
    29493
    MK3
    ZINC000058650277    		 1 C20 H15 N5 O2 S InChI=1S/C20H15N5O2S/c1-2
    2-19(27)17-9-12-3-2-11(8-
    16(12)28-17)14-10-13(4-5-
    15(14)26)24-18-6-7-23-20(
    21)25-18/h2-10,26H,1H2,(H
    3,21,23,24,25);
    KCQAKLMJFBAMFX-UHFFFAOYSA-N    		 C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccn
    c(n4)N; Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(s
    c4c3)C(=O)N=C)n1    		 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide;
    6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide
    29494
    MK4
    ZINC000584905625    		 1 C16 H11 Br3 Cl N O4 InChI=1S/C16H11Br3ClNO4/c
    17-8-3-12(18)11(13(19)4-8
    )6-21-16(24)10-2-1-9(20)5
    -14(10)25-7-15(22)23/h1-5
    H,6-7H2,(H,21,24)(H,22,23
    );
    MOXQMGQGUBSXPN-UHFFFAOYSA-N    		 Brc1cc(Br)cc(Br)c1CNC(=O)c2ccc(Cl)cc2OCC
    (=O)O; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(
    cc(cc2Br)Br)Br; OC(=O)COc1cc(Cl)ccc1C(=O
    )NCc2c(Br)cc(Br)cc2Br    		 {5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid
    29495
    MK5
    CHEMBL2165912
    ZINC000095553258    		 2 C27 H37 Cl2 N3 O7 S InChI=1S/C27H37Cl2N3O7S/c
    1-4-19(2)17-32(40(36,37)2
    2-12-10-21(38-3)11-13-22)
    18-24(33)23(16-20-8-6-5-7
    -9-20)31-27(35)39-15-14-3
    0-26(34)25(28)29/h5-13,19
    ,23-25,33H,4,14-18H2,1-3H
    3,(H,30,34)(H,31,35)/t19-
    ,23-,24+/m0/s1;
    JJONTVSMJKRGJO-WDJPJFJCSA-N    		 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=
    O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)
    OC; CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(
    =O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC; CC[C
    @H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc
    2; CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC
    (=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC
    )cc2; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC
    NC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2    		 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    29496
    MK6
    CHEMBL4297471
    DB14937    		 2 C29 H31 N O6 S InChI=1S/C29H31NO6S/c1-17
    -10-22(35-8-5-9-37(3,33)3
    4)11-18(2)26(17)20-7-4-6-
    19(12-20)16-36-25-14-21-1
    3-23-27(24(21)15-30-25)28
    (23)29(31)32/h4,6-7,10-12
    ,14-15,23,27-28H,5,8-9,13
    ,16H2,1-3H3,(H,31,32)/t23
    -,27-,28+/m1/s1;
    CODQKEMYZZKQAE-QPVYNBJUSA-N    		 O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c(
    cc(OCCCS(=O)(C)=O)cc5C)C; Cc1cc(cc(c1c2c
    ccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OC
    CCS(=O)(=O)C; Cc1cc(cc(c1c2cccc(c2)COc3c
    c4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)
    OCCCS(=O)(=O)C; Cc1cc(OCCC[S](C)(=O)=O)c
    c(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5
    c4cn3)C(O)=O)c2; Cc1cc(OCCC[S](C)(=O)=O)
    cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4c
    n3)C(O)=O)c2    		 (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
    29497
    MK7
    ZINC000098209180    		 9 C12 H22 N4 O6 S InChI=1S/C12H22N4O6S/c17-
    8-16-7-10(15-22-23(19,20)
    21)1-2-11(16)12(18)14-9-3
    -5-13-6-4-9/h8-11,13,15H,
    1-7H2,(H,14,18)(H,19,20,2
    1)/t10-,11+/m1/s1;
    VGHMECNLFQGIJM-MNOVXSKESA-N    		 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O
    )NC2CCNCC2; O[S](=O)(=O)ON[CH]1CC[CH](N(
    C1)C=O)C(=O)NC2CCNCC2; O=CN2C(C(=O)NC1CC
    NCC1)CCC(NOS(=O)(=O)O)C2; O[S](=O)(=O)ON
    [C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2;
    C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC
    2    		 (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide;
    MK-7655, bound form
    29498
    MK8
    ZINC000017288888    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-7(2,8)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m0/s1;
    LKZQHZQXROBVOO-ZETCQYMHSA-N    		 CCCCC(C)(C(=O)O)N; CCCC[C@@](C)(C(=O)O)N
    ; CCCC[C@](C)(N)C(O)=O; O=C(O)C(N)(CCCC)
    C; CCCC[C](C)(N)C(O)=O    		 2-methyl-L-norleucine
    29499
    MK9
    CHEMBL2216830
    ZINC000095564544    		 2 C32 H39 Cl2 N7 O4 InChI=1S/C32H39Cl2N7O4/c1
    -6-26(42)37-23-13-11-12-2
    1(16-23)19-41-30-22(18-36
    -31(38-30)35-14-9-10-15-3
    9(7-2)8-3)20-40(32(41)43)
    29-27(33)24(44-4)17-25(45
    -5)28(29)34/h6,11-13,16-1
    8H,1,7-10,14-15,19-20H2,2
    -5H3,(H,37,42)(H,35,36,38
    );
    DNVFTXQYIYFQBW-UHFFFAOYSA-N    		 CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=
    O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CC
    N(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(c
    c(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C; Cl
    c1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCC
    CCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O    		 N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
    29500
    MKA
    CHEMBL5078848    		 2 C22 H25 F N4 O2 InChI=1S/C22H25FN4O2/c1-1
    5(24-21(28)16-6-8-17(23)9
    -7-16)14-26-12-10-18(11-1
    3-26)27-20-5-3-2-4-19(20)
    25-22(27)29/h2-9,15,18H,1
    0-14H2,1H3,(H,24,28)(H,25
    ,29)/t15-/m0/s1;
    KKKBWVASRHMJPO-HNNXBMFYSA-N    		 c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)C
    C2)C(=O)N3)c4; CC(CN1CCC(CC1)N2c3ccccc3N
    C2=O)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC(CC1
    )N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4; C[
    C@@H](CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c
    4ccc(cc4)F; C[C@@H](CN1CCC(CC1)N2C(=O)Nc
    3ccccc23)NC(=O)c4ccc(F)cc4    		 4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
    29501
    MKB    		 2 C20 H18 N4 O5 S InChI=1S/C20H18N4O5S/c25-
    19(14-1-3-16-13(11-14)5-6
    -21-16)23-7-9-24(10-8-23)
    30(27,28)15-2-4-17-18(12-
    15)29-20(26)22-17/h1-6,11
    -12,21H,7-10H2,(H,22,26);
    HNCVDRFFJZJQRW-UHFFFAOYSA-N    		 O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(
    =O)c4ccc5[nH]ccc5c4; c1cc2c(cc[nH]2)cc1C
    (=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)
    N5    		 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
    29502
    MKC
    CHEMBL35033
    DB08188
    ZINC000001536588    		 1 C17 H22 N2 O3 InChI=1S/C17H22N2O3/c1-4-
    22-11-19-14(10-13-8-6-5-7
    -9-13)15(12(2)3)16(20)18-
    17(19)21/h5-9,12H,4,10-11
    H2,1-3H3,(H,18,20,21);
    MLILORUFDVLTSP-UHFFFAOYSA-N    		 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C; C
    COCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2; O=
    C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C    		 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
    29503
    MKD
    ZINC000001652266    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-3-4-
    5-6-7-9(2,10)8(11)12/h3-7
    ,10H2,1-2H3,(H,11,12)/t9-
    /m0/s1;
    ZVGFZQSYGLIZHE-VIFPVBQESA-N    		 CCCCCC[C@@](C)(C(=O)O)N; CCCCCC[C](C)(N)
    C(O)=O; CCCCCCC(C)(C(=O)O)N; CCCCCC[C@](
    C)(N)C(O)=O; O=C(O)C(N)(CCCCCC)C    		 (2S)-2-amino-2-methyloctanoic acid
    29504
    MKE
    ZINC000005883700    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-4(8)
    5(7)2-3-6(9)10/h5H,2-3,7H
    2,1H3,(H,9,10)/t5-/m0/s1;
    BEQNQQMUNXSRBI-YFKPBYRVSA-N    		 CC(=O)C(CCC(=O)O)N; CC(=O)[C@H](CCC(=O)O
    )N; CC(=O)[C@@H](N)CCC(O)=O; O=C(C(N)CCC
    (=O)O)C; CC(=O)[CH](N)CCC(O)=O    		 (4S)-4-AMINO-5-OXOHEXANOIC ACID;
    METHYLKETONE GLUTAMATE
    29505
    MKF    		 0 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c1-8(2
    )6(11)12-3-4(7)5(9)10/h4H
    ,3,7H2,1-2H3,(H,9,10)/t4-
    /m0/s1;
    YZZSSACJQJKEJY-BYPYZUCNSA-N    		 CN(C)C(=O)OC[C@H](N)C(O)=O; CN(C)C(=O)OC
    [CH](N)C(O)=O; CN(C)C(=O)OCC(C(=O)O)N; C
    N(C)C(=O)OC[C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid
    29506
    MKG
    CHEMBL5085284    		 6 C24 H27 F2 N3 O3 InChI=1S/C24H27F2N3O3/c1-
    16(28-22(30)17-5-7-19(25)
    8-6-17)15-29-11-9-24(10-1
    2-29)21(14-27-23(31)32-24
    )18-3-2-4-20(26)13-18/h2-
    8,13,16,21H,9-12,14-15H2,
    1H3,(H,27,31)(H,28,30)/t1
    6-,21-/m0/s1;
    QLCFHHJOCOKGIV-KKSFZXQISA-N    		 CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)N
    C(=O)c4ccc(cc4)F; C[C@@H](CN1CCC2(CC1)[C
    @@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(c
    c4)F; N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)
    CC(C)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC2(CC
    1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F
    )cc4; C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2
    c3cccc(F)c3)NC(=O)c4ccc(F)cc4    		 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
    29507
    MKH
    CHEMBL1234349
    ZINC000058651014    		 6 C24 H27 N3 O5 S InChI=1S/C24H27N3O5S/c28-
    22-14-17-26(23(29)25-22)1
    5-8-18-33(31,32)27-16-7-1
    3-21(27)24(30,19-9-3-1-4-
    10-19)20-11-5-2-6-12-20/h
    1-6,9-12,14,17,21,30H,7-8
    ,13,15-16,18H2,(H,25,28,2
    9)/t21-/m1/s1;
    NBGXNYZRJDHHHU-OAQYLSRUSA-N    		 O=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3)
    CCCN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2ccccc2
    )([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O
    )O; OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O
    )NC2=O)(c3ccccc3)c4ccccc4; c1ccc(cc1)C(c
    2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC
    4=O)O; OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=C
    C(=O)NC2=O)(c3ccccc3)c4ccccc4    		 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione
    29508
    MKI    		 1 C15 H15 Cl N2 O InChI=1S/C15H15ClN2O/c1-1
    1-6-7-17-10-14(11)18(2)15
    (19)9-12-4-3-5-13(16)8-12
    /h3-8,10H,9H2,1-2H3;
    KTTFDHLIVPVQIE-UHFFFAOYSA-N    		 Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1; Cc1ccnc
    c1N(C)C(=O)Cc2cccc(c2)Cl; CN(C(=O)Cc1ccc
    c(Cl)c1)c2cnccc2C    		 2-(3-chlorophenyl)-N-methyl-N-(4-methylpyridin-3-yl)acetamide
    29509
    MKK
    ZINC000028953522    		 2 C27 H33 F N4 O2 InChI=1S/C27H33FN4O2/c1-2
    0-10-11-24(28)25(18-20)32
    -19-27(26(29-32)21(2)33,2
    3-8-5-4-6-9-23)12-7-13-30
    -14-16-31(17-15-30)22(3)3
    4/h4-6,8-11,18H,7,12-17,1
    9H2,1-3H3/t27-/m0/s1;
    RYUBEOMELHCHMO-MHZLTWQESA-N    		 Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(
    CC3)C(=O)C)c4ccccc4)F; CC(=O)N1CCN(CCC[C
    ]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)C
    C1; Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(C
    CCN3CCN(CC3)C(=O)C)c4ccccc4)F; CC(=O)N1C
    CN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c
    4ccccc4)CC1; Fc1ccc(cc1N4N=C(C(=O)C)C(c2
    ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C    		 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE
    29510
    MKM
    CHEMBL365141
    ZINC000003995983    		 3 C25 H41 N O2 InChI=1S/C25H41NO2/c1-5-2
    6(6-2)15-16-28-19-11-13-2
    4(3)18(17-19)7-8-20-21-9-
    10-23(27)25(21,4)14-12-22
    (20)24/h7,19-22H,5-6,8-17
    H2,1-4H3/t19-,20-,21-,22-
    ,24-,25-/m0/s1;
    DMZCCFMMPHJWQY-BKWLFHPQSA-N    		 CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4
    =O)C)C; CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3C
    C[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C;
    CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4
    (C)[C@@H](CCC4=O)[C@@H]3CC=C2C1; CCN(CC)
    CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CCC4
    =O)[CH]3CC=C2C1; N(CCOC2CCC3(C1CCC4(C(C1
    CC=C3C2)CCC4=O)C)C)(CC)CC    		 3beta-(2-Diethylaminoethoxy)androst-5-en-17-one
    29511
    MKN
    ZINC000001039495    		 1 C11 H8 N2 S2 InChI=1S/C11H8N2S2/c1-2-1
    0(14-7-1)11-4-3-9(15-11)8
    -5-6-12-13-8/h1-7H,(H,12,
    13);
    JTXMBJSVNQHHPW-UHFFFAOYSA-N    		 c1cc(sc1)c2ccc(s2)c3cc[nH]n3; [nH]1ccc(n
    1)c2sc(cc2)c3sccc3    		 3-(5-thiophen-2-ylthiophen-2-yl)-1~{H}-pyrazole
    29512
    MKO    		 4 C12 H10 O8 V InChI=1S/2C6H6O3.2O.V/c2*
    1-4-6(8)5(7)2-3-9-4;;;/h2
    *2-3H,1H3,(H-,7,8);;;/q;;
    2*-1;+4/p-2;
    KTNYRVZCCOTYPZ-UHFFFAOYSA-L    		 Cc1[o+]ccc2O[V]3([O-])([O-])(Oc4cc[o+]c(
    C)c4O3)Oc12; Cc1c2c(cc[o+]1)O[V]3(O2)(Oc
    4cc[o+]c(c4O3)C)([O-])[O-]    		 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene]
    29513
    MKP    		 1 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-12
    -5-6-13(19(27)24-17-7-8-2
    9-25-17)9-15(12)14-10-16-
    18(22-11-14)26(20(28)23-1
    6)21(2,3)4/h5-11H,1-4H3,(
    H,23,28)(H,24,25,27);
    OTRRQGBKFMGRTG-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C)
    C(=O)Nc4ccon4; Cc1ccc(cc1c2cnc3N(C(=O)Nc
    3c2)C(C)(C)C)C(=O)Nc4ccon4; c1c(ccc(c1c2
    cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4
    )=O    		 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
    29514
    MKQ    		 7 C18 H15 N O2 S InChI=1S/C18H15NO2S/c19-2
    2(20,21)18-12-16(14-7-3-1
    -4-8-14)11-17(13-18)15-9-
    5-2-6-10-15/h1-13H,(H2,19
    ,20,21);
    PHBFAANGULMPGH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3
    ; c1ccc(cc1)c2cc(cc(c2)S(=O)(=O)N)c3cccc
    c3    		 3,5-diphenylbenzenesulfonamide
    29515
    MKR
    CHEMBL250125
    ZINC000016052415    		 2 C27 H31 F N4 O3 InChI=1S/C27H31FN4O3/c1-1
    9(33)26-27(21-7-4-3-5-8-2
    1,11-6-12-30-13-15-31(16-
    14-30)20(2)34)25-18-35-24
    -10-9-22(28)17-23(24)32(2
    5)29-26/h3-5,7-10,17,25H,
    6,11-16,18H2,1-2H3/t25-,2
    7+/m0/s1;
    BWKAHABETZLDBG-AHKZPQOWSA-N    		 CC(=O)C1=NN2c3cc(ccc3OC[C@H]2[C@@]1(CCCN
    4CCN(CC4)C(=O)C)c5ccccc5)F; CC(=O)C1=NN2
    c3cc(ccc3OCC2C1(CCCN4CCN(CC4)C(=O)C)c5cc
    ccc5)F; CC(=O)N1CCN(CCC[C]2([CH]3COc4ccc
    (F)cc4N3N=C2C(C)=O)c5ccccc5)CC1; CC(=O)N
    1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2
    C(C)=O)c5ccccc5)CC1; O=C(N1CCN(CC1)CCCC3
    (C(=NN2c4c(OCC23)ccc(F)c4)C(=O)C)c5ccccc
    5)C    		 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE
    29516
    MKS
    CHEMBL323197
    ZINC000005430812    		 5 C24 H26 O6 InChI=1S/C24H26O6/c1-12(2
    )6-8-14-16(25)10-19-21(22
    (14)27)23(28)20-15(9-7-13
    (3)4)24(29-5)17(26)11-18(
    20)30-19/h6-7,10-11,25-27
    H,8-9H2,1-5H3;
    GNRIZKKCNOBBMO-UHFFFAOYSA-N    		 COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O
    )c2c1CC=C(C)C; CC(=CCc1c(cc2c(c1O)C(=O)c
    3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C; C\C(=C/C
    c3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3
    OC)O)=O)C    		 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;
    alpha-Mangostin
    29517
    MKT
    CHEMBL260553
    ZINC000005195818    		 4 C23 H24 O6 InChI=1S/C23H24O6/c1-11(2
    )5-7-13-15(24)9-18-20(22(
    13)27)23(28)19-14(8-6-12(
    3)4)21(26)16(25)10-17(19)
    29-18/h5-6,9-10,24-27H,7-
    8H2,1-4H3;
    VEZXFTKZUMARDU-UHFFFAOYSA-N    		 CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(
    C)C)O)O)O2)O)C; CC(C)=CCc1c(O)cc2Oc3cc(O
    )c(O)c(CC=C(C)C)c3C(=O)c2c1O; CC(C)=[C@H
    ]Cc1c(O)cc2Oc3c(C(c2c1O)=O)c(c(c(c3)O)O)
    C[C@H]=C(C)C    		 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;
    Gamma-mangostin
    29518
    MKU
    CHEMBL464119
    ZINC000013382496    		 5 C24 H26 O6 InChI=1S/C24H26O6/c1-12(2
    )6-7-14-19-17(10-15(25)23
    (14)28-5)29-18-11-16-13(8
    -9-24(3,4)30-16)21(26)20(
    18)22(19)27/h6,10-11,25-2
    6H,7-9H2,1-5H3;
    KJCDBAVVDILRMP-UHFFFAOYSA-N    		 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O
    )CCC(O4)(C)C)C; COc1c(O)cc2Oc3cc4OC(C)(C
    )CCc4c(O)c3C(=O)c2c1CC=C(C)C; C\C(=C/Cc4
    c3C(c2c(c1CCC(C)(C)Oc1cc2Oc3cc(O)c4OC)O)
    =O)C    		 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one;
    3-isomangostin
    29519
    MKV
    CHEMBL468902
    ZINC000006091048    		 1 C4 H2 Br3 N InChI=1S/C4H2Br3N/c5-2-1-
    8-4(7)3(2)6/h1,8H;
    KYSLACCYHUAOAK-UHFFFAOYSA-N    		 c1c(c(c([nH]1)Br)Br)Br; c1(c(Br)c(Br)cn1
    )Br; Brc1[nH]cc(Br)c1Br    		 2,3,4-tribromo-1H-pyrrole
    29520
    MKW    		 2 C25 H24 Cl N5 O2 InChI=1S/C25H24ClN5O2/c1-
    3-23(32)30-6-7-31-15(12-3
    0)13-33-22-11-27-21-9-16(
    19(26)8-17(21)25(22)31)24
    -14(2)4-5-20-18(24)10-28-
    29-20/h4-5,8-11,15H,3,6-7
    ,12-13H2,1-2H3,(H,28,29)/
    t15-/m1/s1;
    FXHOZGODUVOVIF-OAHLLOKOSA-N    		 CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)
    c5c(ccc6c5c[nH]n6)C)Cl; CCC(=O)N1CCN2[C@
    @H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[n
    H]cc56)C1; CCC(=O)N1CCN2[CH](COc3cnc4cc(
    c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1; CCC(
    =O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6
    c5c[nH]n6)C)Cl    		 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
    29521
    MKX    		 0 C15 H19 N6 O10 P InChI=1S/C15H19N6O10P/c1-
    5(22)7-13(25)21(15(26)19-
    7)12-8-11(16-3-17-12)20(4
    -18-8)14-10(24)9(23)6(31-
    14)2-30-32(27,28)29/h3-7,
    9-10,14,22-24H,2H2,1H3,(H
    ,19,26)(H2,27,28,29)/t5-,
    6-,7+,9-,10-,14-/m1/s1;
    XJXCKRLKTAHJMN-CKTDUXNWSA-N    		 CC(C1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)C4C
    (C(C(O4)COP(=O)(O)O)O)O)O; C[C@H]([C@H]1
    C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)[C@H]4[C
    @@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O;
    C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(c
    nc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](
    O)[C@H]4O; C[CH](O)[CH]1NC(=O)N(C1=O)c2n
    cnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]4O    		 [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate;
    cyclic N6-threonylcarbamoyladenosine 5'-monophosphate
    29522
    MKY
    ZINC000103549934    		 2 C12 H14 N4 O3 S InChI=1S/C12H14N4O3S/c1-2
    -19-10(18)6-16-8-4-3-7(17
    )5-9(8)20-12(16)15-11(13)
    14/h3-5,17H,2,6H2,1H3,(H3
    ,13,14)/b15-12-;
    QHEKEKSMRXTAKP-QINSGFPZSA-N    		 [H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)
    OCC; O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@
    H])N; CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=
    N; CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O    		 ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
    29523
    MKZ    		 4 C23 H23 Cl N6 O InChI=1S/C23H23ClN6O/c1-3
    -21(31)29-6-8-30(9-7-29)2
    3-16-10-18(24)15(11-20(16
    )25-13-26-23)22-14(2)4-5-
    19-17(22)12-27-28-19/h4-5
    ,10-13H,3,6-9H2,1-2H3,(H,
    27,28);
    TWMDOOBUQKHYLW-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c
    (C)ccc5[nH]ncc45; CCC(=O)N1CCN(CC1)c2c3c
    c(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl    		 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
    29524
    ML0
    ZINC000042852084    		 1 C27 H22 F4 N4 O3 InChI=1S/C27H22F4N4O3/c28
    -20-3-1-2-19(13-20)16-8-1
    0-18(11-9-16)24(27(29,30)
    31)38-23-14-22(34-26(33)3
    5-23)17-6-4-15(5-7-17)12-
    21(32)25(36)37/h1-11,13-1
    4,21,24H,12,32H2,(H,36,37
    )(H2,33,34,35)/t21-,24+/m
    0/s1;
    JZWUKILTKYJLCN-XUZZJYLKSA-N    		 c1cc(cc(c1)F)c2ccc(cc2)[C@H](C(F)(F)F)Oc
    3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N;
    c1cc(cc(c1)F)c2ccc(cc2)C(C(F)(F)F)Oc3cc(
    nc(n3)N)c4ccc(cc4)CC(C(=O)O)N; N[CH](Cc1
    ccc(cc1)c2cc(O[CH](c3ccc(cc3)c4cccc(F)c4
    )C(F)(F)F)nc(N)n2)C(O)=O; Fc1cccc(c1)c2c
    cc(cc2)C(Oc4nc(nc(c3ccc(cc3)CC(C(=O)O)N)
    c4)N)C(F)(F)F; N[C@@H](Cc1ccc(cc1)c2cc(O
    [C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(
    N)n2)C(O)=O    		 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine;
    (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid
    29525
    ML1
    CHEMBL45
    DB01065
    ZINC000000057060    		 23 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-9(
    16)14-6-5-10-8-15-13-4-3-
    11(17-2)7-12(10)13/h3-4,7
    -8,15H,5-6H2,1-2H3,(H,14,
    16);
    DRLFMBDRBRZALE-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC; COc1ccc2[
    nH]cc(CCNC(C)=O)c2c1; O=C(NCCc2c1cc(OC)c
    cc1nc2)C    		 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;
    Melatonin
    29526
    ML2
    CHEMBL289233
    DB08190
    ZINC000002516056    		 7 C13 H15 I N2 O2 InChI=1S/C13H15IN2O2/c1-8
    (17)15-6-5-10-11-7-9(18-2
    )3-4-12(11)16-13(10)14/h3
    -4,7,16H,5-6H2,1-2H3,(H,1
    5,17);
    FJDDSMSDZHURBJ-UHFFFAOYSA-N    		 CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC; COc1ccc2
    [nH]c(I)c(CCNC(C)=O)c2c1; O=C(NCCc2c1cc(
    OC)ccc1nc2I)C    		 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
    29527
    ML3    		 0 C8 H19 N2 O2 S InChI=1S/C8H18N2O2S/c1-10
    (2,3)4-5-13-6-7(9)8(11)12
    /h7H,4-6,9H2,1-3H3/p+1/t7
    -/m0/s1;
    DOTVFUARKFIRGC-ZETCQYMHSA-O    		 C[N+](C)(C)CCSCC(C(=O)O)N; C[N+](C)(C)CC
    SC[CH](N)C(O)=O; C[N+](C)(C)CCSC[C@H](N)
    C(O)=O; C[N+](C)(C)CCSC[C@@H](C(=O)O)N;
    O=C(O)C(N)CSCC[N+](C)(C)C    		 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium
    29528
    ML4
    CHEMBL470083
    ZINC000040895771    		 1 C27 H26 N4 O2 InChI=1S/C27H26N4O2/c1-18
    -6-2-4-8-22(18)23-9-5-3-7
    -21(23)15-30-26-17-29-25(
    16-31-26)20-12-10-19(11-1
    3-20)14-24(28)27(32)33/h2
    -13,16-17,24H,14-15,28H2,
    1H3,(H,30,31)(H,32,33)/t2
    4-/m0/s1;
    LQRILFQFPLOLRC-DEOSSOPVSA-N    		 Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C
    [C@@H](C(=O)O)N; Cc1ccccc1c2ccccc2CNc3cn
    c(cn3)c4ccc(C[CH](N)C(O)=O)cc4; Cc1ccccc
    1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)
    =O)cc4; O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2c
    cccc2c3ccccc3C)cc4; Cc1ccccc1c2ccccc2CNc
    3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N    		 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine;
    (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid
    29529
    ML5
    CHEMBL1221649
    ZINC000038190873    		 2 C16 H27 N2 O4 P InChI=1S/C16H27N2O4P/c1-2
    -3-4-5-7-13-8-6-9-14(12-1
    3)18-16(19)15(17)10-11-23
    (20,21)22/h6,8-9,12,15H,2
    -5,7,10-11,17H2,1H3,(H,18
    ,19)(H2,20,21,22)/t15-/m1
    /s1;
    FWJRVGZWNDOOFH-OAHLLOKOSA-N    		 CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N; C
    CCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)
    c1; CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)
    (O)O)N; CCCCCCc1cccc(NC(=O)[CH](N)CC[P](
    O)(O)=O)c1; O=C(Nc1cc(ccc1)CCCCCC)C(N)CC
    P(=O)(O)O    		 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
    29530
    ML6
    CHEMBL3139608
    ZINC000098209181    		 4 C19 H20 F N3 InChI=1S/C19H20FN3/c20-17
    -5-1-3-14(11-17)4-2-10-22
    -13-15-6-7-16-8-9-19(21)2
    3-18(16)12-15/h1,3,5-9,11
    -12,22H,2,4,10,13H2,(H2,2
    1,23);
    QIPUHKWELQSESM-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCCNCc2ccc3ccc(nc3c2)N; Nc1
    ccc2ccc(CNCCCc3cccc(F)c3)cc2n1; Fc1cccc(
    c1)CCCNCc2cc3nc(ccc3cc2)N    		 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
    29531
    ML7
    CHEMBL4562274    		 1 C19 H16 N2 O3 S InChI=1S/C19H16N2O3S/c22-
    19(20-21-25(23,24)18-12-5
    -2-6-13-18)17-11-7-10-16(
    14-17)15-8-3-1-4-9-15/h1-
    14,21H,(H,20,22);
    HWMDJNJNDQETFD-UHFFFAOYSA-N    		 C(c1cccc(c1)c2ccccc2)(NNS(=O)(c3ccccc3)=
    O)=O; O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c
    2)c3ccccc3; c1ccc(cc1)c2cccc(c2)C(=O)NNS
    (=O)(=O)c3ccccc3    		 N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    29532
    ML8
    CHEMBL1234353
    ZINC000058650484    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-13
    -17-11-18(15-7-5-6-14(10-
    15)12-26)20(27)25(16-8-3-
    4-9-16)19(17)24-21(22-2)2
    3-13/h5-7,10-11,16,26H,3-
    4,8-9,12H2,1-2H3,(H,22,23
    ,24);
    LASGWNJRSNLLFV-UHFFFAOYSA-N    		 O=C2C(=Cc1c(nc(nc1C)NC)N2C3CCCC3)c4cccc(
    c4)CO; Cc1c2c(nc(n1)NC)N(C(=O)C(=C2)c3cc
    cc(c3)CO)C4CCCC4; CNc1nc(C)c2C=C(C(=O)N(
    C3CCCC3)c2n1)c4cccc(CO)c4    		 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    29533
    ML9
    CHEMBL1234354
    DB11974
    ZINC000117704832    		 2 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    -17-11-18(14-3-8-19(30-2)
    24-12-14)21(29)27(20(17)2
    6-22(23)25-13)15-4-6-16(7
    -5-15)31-10-9-28/h3,8,11-
    12,15-16,28H,4-7,9-10H2,1
    -2H3,(H2,23,25,26)/t15-,1
    6-;
    XDLYKKIQACFMJG-WKILWMFISA-N    		 O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c
    4ccc(OC)nc4; COc1ccc(cn1)C2=Cc3c(C)nc(N)
    nc3N([CH]4CC[CH](CC4)OCCO)C2=O; COc1ccc(
    cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](C
    C4)OCCO)C2=O; Cc1c2c(nc(n1)N)N(C(=O)C(=C
    2)c3ccc(nc3)OC)C4CCC(CC4)OCCO    		 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    29534
    MLA
    CHEMBL7942
    DB02175
    ZINC000000895212    		 1 C3 H4 O4 InChI=1S/C3H4O4/c4-2(5)1-
    3(6)7/h1H2,(H,4,5)(H,6,7);
    OFOBLEOULBTSOW-UHFFFAOYSA-N    		 C(C(=O)O)C(=O)O; OC(=O)CC(O)=O; O=C(O)CC
    (=O)O    		 MALONIC ACID;
    DICARBOXYLIC ACID C3;
    PROPANEDIOLIC ACID;
    METHANEDICARBOXYLIC ACID
    29535
    MLB    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(14)8(17)10(19)12(23-3
    )21-2-4-6(15)7(16)9(18)11
    (20)22-4/h3-20H,1-2H2/t3-
    ,4-,5+,6-,7+,8+,9-,10-,11
    +,12+/m1/s1;
    DLRVVLDZNNYCBX-CQHUIXDMSA-N    		 OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O
    [C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)
    [C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C
    (C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
    ; C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)
    OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O
    )O)O)O)O)O)O; O(CC1OC(O)C(O)C(O)C1O)C2OC
    (C(O)C(O)C2O)CO    		 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose;
    melibiose
    29536
    MLC
    CHEMBL1234355
    DB04524
    ZINC000008551112    		 62 C24 H38 N7 O19 P3 S InChI=1S/C24H38N7O19P3S/c
    1-24(2,19(37)22(38)27-4-3
    -13(32)26-5-6-54-15(35)7-
    14(33)34)9-47-53(44,45)50
    -52(42,43)46-8-12-18(49-5
    1(39,40)41)17(36)23(48-12
    )31-11-30-16-20(25)28-10-
    29-21(16)31/h10-12,17-19,
    23,36-37H,3-9H2,1-2H3,(H,
    26,32)(H,27,38)(H,33,34)(
    H,42,43)(H,44,45)(H2,25,2
    8,29)(H2,39,40,41)/t12-,1
    7-,18-,19+,23-/m1/s1;
    LTYOQGRJFJAKNA-DVVLENMVSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CC(=O)O)O; CC(C)(CO[P@@](=O)(O
    )O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)CC(=O)O)O; CC(C)(CO
    [P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=
    O; O=C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)
    NCCC(=O)NCCSC(=O)CC(O)=O    		 MALONYL-COENZYME A
    29537
    MLD
    DB04736
    ZINC000096006131    		 18 C37 H59 N7 O20 InChI=1S/C37H59N7O20/c1-1
    3(30(51)44-20(35(58)59)9-
    10-23(48)43-19(8-6-7-18(3
    8)34(56)57)32(53)40-14(2)
    33(54)55)39-31(52)15(3)61
    -29-25(42-17(5)47)36-60-1
    2-22(63-36)28(29)64-37-24
    (41-16(4)46)27(50)26(49)2
    1(11-45)62-37/h13-15,18-2
    2,24-29,36-37,45,49-50H,6
    -12,38H2,1-5H3,(H,39,52)(
    H,40,53)(H,41,46)(H,42,47
    )(H,43,48)(H,44,51)(H,54,
    55)(H,56,57)(H,58,59)/t13
    -,14+,15+,18+,19-,20+,21+
    ,22+,24+,25+,26+,27+,28+,
    29+,36+,37-/m0/s1;
    UPFMKPIBAIPLHT-RSJSDIDPSA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C
    @H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O
    )NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[
    C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C; CC(C(=
    O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C
    (=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C
    (C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C; O=C
    (O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC
    (=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2
    OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C; C[
    CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC
    [CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH
    ](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH
    ](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C
    (O)=O; C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C
    (O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O
    )[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2
    OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O    		 GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA;
    2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE
    29538
    MLE
    ZINC000000160405    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t6-/m0/s
    1;
    XJODGRWDFZVTKW-LURJTMIESA-N    		 CC(C)CC(C(=O)O)NC; CC(C)C[C@@H](C(=O)O)N
    C; CN[CH](CC(C)C)C(O)=O; CN[C@@H](CC(C)C
    )C(O)=O; O=C(O)C(NC)CC(C)C    		 N-METHYLLEUCINE
    29539
    MLG
    CHEMBL8706
    DB04017
    ZINC000022200090    		 8 C13 H15 Cl2 N O InChI=1S/C13H15Cl2NO/c1-3
    -7-16(2)8-4-9-17-13-6-5-1
    1(14)10-12(13)15/h1,5-6,1
    0H,4,7-9H2,2H3;
    BTFHLQRNAMSNLC-UHFFFAOYSA-N    		 Clc1cc(Cl)ccc1OCCCN(CC#C)C; CN(CCCOc1ccc
    (cc1Cl)Cl)CC#C; C[N@](CCCOc1ccc(cc1Cl)Cl
    )CC#C; CN(CCCOc1ccc(Cl)cc1Cl)CC#C    		 N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE;
    N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
    29540
    MLH
    CHEMBL1198355
    ZINC000001233995    		 2 C20 H21 Br N2 O3 InChI=1S/C20H21BrN2O3/c1-
    4-26-20(25)19-14-10-18(24
    )15(21)11-16(14)23(17(19)
    12-22(2)3)13-8-6-5-7-9-13
    /h5-11,24H,4,12H2,1-3H3;
    UJLZWNQHEVGZBY-UHFFFAOYSA-N    		 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(
    O)cc13; CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c
    3ccccc3)Br)O    		 ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
    29541
    MLI
    DB02201    		 70 C3 H2 O4 InChI=1S/C3H4O4/c4-2(5)1-
    3(6)7/h1H2,(H,4,5)(H,6,7)
    /p-2;
    OFOBLEOULBTSOW-UHFFFAOYSA-L    		 [O-]C(=O)CC([O-])=O; C(C(=O)[O-])C(=O)[O
    -]    		 MALONATE ION
    29542
    MLJ
    CHEMBL3184132
    ZINC000169340548    		 1 C21 H21 F3 N2 O3 InChI=1S/C21H21F3N2O3/c22
    -21(23,24)29-16-10-8-15(9
    -11-16)20(28)25-13-12-19(
    27)26-18-7-3-5-14-4-1-2-6
    -17(14)18/h1-2,4,6,8-11,1
    8H,3,5,7,12-13H2,(H,25,28
    )(H,26,27)/t18-/m1/s1;
    SGNRHEDBLPGDDC-GOSISDBHSA-N    		 c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(
    cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)C(=O)N
    CCC(=O)N[C@@H]2CCCc3ccccc23; c1ccc2c(c1)
    CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F;
    FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CC
    Cc3ccccc23    		 ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
    29543
    MLK
    CHEMBL4454983
    ZINC000024707797    		 60 C37 H50 N2 O10 InChI=1S/C37H50N2O10/c1-7
    -38-17-34(18-49-32(42)20-
    10-8-9-11-23(20)39-26(40)
    14-19(2)31(39)41)13-12-25
    (46-4)36-22-15-21-24(45-3
    )16-35(43,27(22)28(21)47-
    5)37(44,33(36)38)30(48-6)
    29(34)36/h8-11,19,21-22,2
    4-25,27-30,33,43-44H,7,12
    -18H2,1-6H3/t19-,21+,22+,
    24-,25-,27+,28-,29+,30-,3
    3-,34-,35+,36-,37+/m0/s1;
    XLTANAWLDBYGFU-VTLKBQQISA-N    		 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C
    6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C
    C(C8=O)C; CCN1C[C@@]2(CC[C@H](OC)[C@@]34
    [C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@
    H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]1
    4)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O
    ; CC[N@]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2
    [C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H
    ]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)C
    OC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C; CCN
    1C[C]2(CC[CH](OC)[C]34[CH]5C[CH]6[CH](C[
    C](O)([CH]5[CH]6OC)[C](O)([CH](OC)[CH]23
    )[CH]14)OC)COC(=O)c7ccccc7N8C(=O)C[CH](C
    )C8=O; O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OC
    C43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8(
    O)CC(OC)C7CC6C8C7OC    		 METHYLLYCACONITINE
    29544
    MLL
    CHEMBL1229070
    ZINC000054954737    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8)7(9)10-3/h5-6H,4,8H
    2,1-3H3/t6-/m0/s1;
    QVDXUKJJGUSGLS-LURJTMIESA-N    		 CC(C)C[C@@H](C(=O)OC)N; COC(=O)[C@@H](N)
    CC(C)C; O=C(OC)C(N)CC(C)C; CC(C)CC(C(=O)
    OC)N; COC(=O)[CH](N)CC(C)C    		 METHYL L-LEUCINATE
    29545
    MLM
    DB02649
    ZINC000000901948    		 2 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(5)1
    -3(6)7/h1H2,(H2,4,5)(H,6,
    7);
    CGJMROBVSBIBKP-UHFFFAOYSA-N    		 NC(=O)CC(O)=O; C(C(=O)N)C(=O)O; O=C(N)CC
    (=O)O    		 3-AMINO-3-OXOPROPANOIC ACID
    29546
    MLN
    DB02276
    ZINC000003874621    		 2 C18 H28 N3 O8 P InChI=1S/C18H28N3O8P/c1-4
    -5-6-16(29-30(26,27)28)18
    (23)20-15(11-12(2)3)17(22
    )19-13-7-9-14(10-8-13)21(
    24)25/h7-10,12,15-16H,4-6
    ,11H2,1-3H3,(H,19,22)(H,2
    0,23)(H2,26,27,28)/t15-,1
    6-/m0/s1;
    HARXAJAHMRMERT-HOTGVXAUSA-N    		 CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+
    ](=O)[O-])OP(=O)(O)O; CCCC[CH](O[P](O)(O
    )=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N
    +]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O-])=O)
    C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C; CCCC[C
    @@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1
    )[N+](=O)[O-])OP(=O)(O)O; CCCC[C@H](O[P]
    (O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc
    (cc1)[N+]([O-])=O    		 (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE
    29547
    MLO
    CHEMBL180920
    ZINC000000001645    		 4 C18 H18 O2 InChI=1S/C18H18O2/c1-3-5-
    13-7-9-17(19)15(11-13)16-
    12-14(6-4-2)8-10-18(16)20
    /h3-4,7-12,19-20H,1-2,5-6
    H2;
    VVOAZFWZEDHOOU-UHFFFAOYSA-N    		 C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O; Oc1ccc
    (CC=C)cc1c2cc(CC=C)ccc2O; Oc2ccc(cc2c1c(
    O)ccc(c1)C/C=C)C/C=C    		 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol;
    magnolol
    29548
    MLP
    DB03053    		 4 C3 H7 N O3 P InChI=1S/C3H8NO3P/c4-3(1-
    2-3)8(5,6)7/h1-2,4H2,(H2,
    5,6,7)/p-1;
    WKCJTSHOKDLADL-UHFFFAOYSA-M    		 C1CC1(N)P(=O)(O)[O-]; NC1(CC1)[P](O)([O-
    ])=O; C1CC1(N)[P@](=O)(O)[O-]; [O-]P(=O)
    (O)C1(N)CC1    		 1-AMINOCYCLOPROPYLPHOSPHONATE
    29549
    MLQ
    CHEMBL4445084    		 2 C21 H22 Cl2 N2 O4 S3 InChI=1S/C21H22Cl2N2O4S3/
    c1-2-3-4-5-6-17(20(26)27)
    30-21-24-16-9-8-14(12-18(
    16)31-21)25-32(28,29)19-1
    0-7-13(22)11-15(19)23/h7-
    12,17,25H,2-6H2,1H3,(H,26
    ,27)/t17-/m1/s1;
    GTNKAJJMCCFDIU-QGZVFWFLSA-N    		 CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(
    Cl)cc3Cl)ccc2n1)C(O)=O; CCCCCC[CH](Sc1sc
    2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(
    O)=O; CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(
    =O)(=O)c3ccc(cc3Cl)Cl; CCCCCC[C@H](C(=O)
    O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)
    Cl    		 (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
    29550
    MLR    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16+,17-,18-/m1/s1;
    FYGDTMLNYKFZSV-PXXRMHSHSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)
    CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C
    (OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(
    C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O
    )O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH
    ](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[C
    H](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1
    O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](
    O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H]
    (O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)
    [C@@H]1O    		 MALTOTRIOSE;
    AMYLOTRIOSE
    29551
    MLS
    CHEMBL4520147    		 1 C18 H15 F N2 O3 S InChI=1S/C18H15FN2O3S/c1-
    12-5-4-8-16(17(12)19)18(2
    2)20-21-25(23,24)15-10-9-
    13-6-2-3-7-14(13)11-15/h2
    -11,21H,1H3,(H,20,22);
    DILVLVXPRQTRMP-UHFFFAOYSA-N    		 c2(cc1ccccc1cc2)S(NNC(c3c(c(C)ccc3)F)=O)
    (=O)=O; Cc1cccc(c1F)C(=O)NNS(=O)(=O)c2cc
    c3ccccc3c2; Cc1cccc(C(=O)NN[S](=O)(=O)c2
    ccc3ccccc3c2)c1F    		 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    29552
    MLT
    CHEMBL225986
    DB03499
    ZINC000000895264    		 10 C4 H6 O5 InChI=1S/C4H6O5/c5-2(4(8)
    9)1-3(6)7/h2,5H,1H2,(H,6,
    7)(H,8,9)/t2-/m1/s1;
    BJEPYKJPYRNKOW-UWTATZPHSA-N    		 O[CH](CC(O)=O)C(O)=O; O[C@H](CC(O)=O)C(O
    )=O; C(C(C(=O)O)O)C(=O)O; C([C@H](C(=O)O
    )O)C(=O)O; O=C(O)C(O)CC(=O)O    		 D-MALATE;
    (2R)-2-HYDROXYBUTANEDIOIC ACID;
    2-HYDROXY-SUCCINIC ACID
    29553
    MLU
    DB04487
    ZINC000000403026    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t6-/m1/s
    1;
    XJODGRWDFZVTKW-ZCFIWIBFSA-N    		 CC(C)CC(C(=O)O)NC; CN[C@H](CC(C)C)C(O)=O
    ; CN[CH](CC(C)C)C(O)=O; CC(C)C[C@H](C(=O
    )O)NC; O=C(O)C(NC)CC(C)C    		 N-methyl-D-leucine
    29554
    MLV
    CHEMBL4474291    		 1 C19 H15 F N2 O3 S InChI=1S/C19H15FN2O3S/c20
    -18-16(14-8-3-1-4-9-14)12
    -7-13-17(18)19(23)21-22-2
    6(24,25)15-10-5-2-6-11-15
    /h1-13,22H,(H,21,23);
    DUTMMJVUYVOSEW-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2F)C(=O)NNS(=O)(=O)c3c
    cccc3; C(c1cccc(c1F)c2ccccc2)(NNS(=O)(c3
    ccccc3)=O)=O; Fc1c(cccc1c2ccccc2)C(=O)NN
    [S](=O)(=O)c3ccccc3    		 2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    29555
    MLW
    CHEMBL5186380    		 3 C13 H8 Cl N O InChI=1S/C13H8ClNO/c14-9-
    5-3-4-8-12-10(15-13(8)9)6
    -1-2-7-11(12)16/h1-7,15H;
    BBOUTVQTMMUARP-UHFFFAOYSA-N    		 c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O; Clc1c
    ccc2c1[nH]c3C=CC=CC(=O)c23    		 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one
    29556
    MLX
    CHEMBL1502738
    ZINC000004981065    		 3 C13 H13 Cl F3 N3 O4 InChI=1S/C13H13ClF3N3O4/c
    14-8-11(21)19(7-1-6-18-12
    (22)13(15,16)17)9-2-4-10(
    5-3-9)20(23)24/h2-5H,1,6-
    8H2,(H,18,22);
    RPFLJHUKWQKWPO-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)
    F)C(=O)CCl; c1cc(ccc1N(CCCNC(=O)C(F)(F)F
    )C(=O)CCl)[N+](=O)[O-]; FC(F)(F)C(=O)NCC
    CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O    		 N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
    29557
    MLY
    DB03362
    ZINC000002579066    		 3 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c1-10(
    2)6-4-3-5-7(9)8(11)12/h7H
    ,3-6,9H2,1-2H3,(H,11,12)/
    t7-/m0/s1;
    XXEWFEBMSGLYBY-ZETCQYMHSA-N    		 CN(C)CCCC[C@@H](C(=O)O)N; CN(C)CCCCC(C(=
    O)O)N; CN(C)CCCC[CH](N)C(O)=O; CN(C)CCCC
    [C@H](N)C(O)=O; O=C(O)C(N)CCCCN(C)C    		 N-DIMETHYL-LYSINE
    29558
    MLZ
    DB01714
    ZINC000001529511    		 12 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-9-5
    -3-2-4-6(8)7(10)11/h6,9H,
    2-5,8H2,1H3,(H,10,11)/t6-
    /m0/s1;
    PQNASZJZHFPQLE-LURJTMIESA-N    		 CNCCCCC(C(=O)O)N; CNCCCC[C@@H](C(=O)O)N;
    CNCCCC[CH](N)C(O)=O; CNCCCC[C@H](N)C(O)
    =O; O=C(O)C(N)CCCCNC    		 N-METHYL-LYSINE
    29559
    MM0
    CHEMBL1234367
    ZINC000058660797    		 0 C28 H30 N4 InChI=1S/C28H30N4/c1-3-11
    -29-17-19-6-9-26-22(13-19
    )15-21-7-10-27-24(28(21)3
    2-26)16-23-14-20(18-30-12
    -4-2)5-8-25(23)31-27/h5-1
    0,13-16,29-30H,3-4,11-12,
    17-18H2,1-2H3;
    BAQHAHCFORIMOQ-UHFFFAOYSA-N    		 CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5
    n4)CNCCC; n3c2c1cc5cc(ccc5nc1ccc2cc4c3cc
    c(c4)CNCCC)CNCCC; CCCNCc1ccc2nc3c(ccc4nc
    5ccc(CNCCC)cc5cc34)cc2c1    		 N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
    29560
    MM1
    DB03189    		 2 C10 H24 Cu N4 InChI=1S/C10H24N4.Cu/c1-3
    -11-7-9-13-5-2-6-14-10-8-
    12-4-1;/h11-14H,1-10H2;;
    LXENXYBNGDTDRA-UHFFFAOYSA-N    		 [Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4; C1C[N
    @@H]2CC[N@@H]3[Cu]24[N@@H](C1)CC[N@@H]4C
    CC3; C1C[NH]2CC[NH]3[Cu]24[NH](C1)CC[NH]
    4CCC3    		 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II);
    CU-CYCLAM
    29561
    MM2    		 2 C28 H54 Cu2 N8 InChI=1S/C28H54N8.2Cu/c1-
    9-29-15-17-31-13-3-21-35(
    23-19-33-11-1)25-27-5-7-2
    8(8-6-27)26-36-22-4-14-32
    -18-16-30-10-2-12-34-20-2
    4-36;;/h5-8,29-34H,1-4,9-
    26H2;;;
    GHGCMYAFNMSZEX-UHFFFAOYSA-N    		 c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH
    ]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[N
    H]9CC7)CC8; [Cu].[Cu].C1CNCCNCCCN(CCNC1)
    Cc2ccc(CN3CCCNCCNCCCNCC3)cc2    		 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2;
    CU-BICYCLAM
    29562
    MM3
    CHEMBL1234370
    DB02350
    ZINC000001488165    		 2 C15 H22 N2 O5 S2 InChI=1S/C15H22N2O5S2/c1-
    15(2)13(14(18)16-19)17(9-
    4-10-23-15)24(20,21)12-7-
    5-11(22-3)6-8-12/h5-8,13,
    19H,4,9-10H2,1-3H3,(H,16,
    18)/t13-/m1/s1;
    CYYCSKFJEOSZTF-CYBMUJFWSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H
    ]2C(=O)NO; CC1(C(N(CCCS1)S(=O)(=O)c2ccc(
    cc2)OC)C(=O)NO)C; O=S(=O)(N1C(C(=O)NO)C(
    SCCC1)(C)C)c2ccc(OC)cc2; CC1([C@H]([N@@]
    (CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C;
    COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH]
    2C(=O)NO    		 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
    29563
    MM4    		 0 Mo O2 InChI=1S/Mo.2O;
    QXYJCZRRLLQGCR-UHFFFAOYSA-N    		 O=[Mo]=O; [Mo](=O)=O MOLYBDENUM (IV) OXIDE
    29564
    MM5    		 2 C28 H48 N8 Ni2 InChI=1S/C28H48N8.2Ni/c1-
    9-29-15-17-31-13-3-21-35(
    23-19-33-11-1)25-27-5-7-2
    8(8-6-27)26-36-22-4-14-32
    -18-16-30-10-2-12-34-20-2
    4-36;;/h5-8H,1-4,9-26H2;;
    /q-6;2*+3;
    XVYSAVBBVPTNSF-UHFFFAOYSA-N    		 C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CC
    CN6CCN7CCCN(CC5)[Ni]67)cc4; c1cc(ccc1C[N
    ]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8
    [Ni]69N(CCCN9CC7)CC8    		 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II);
    NICKEL(II)XYLYLBICYCLAM
    29565
    MM6    		 2 C10 H20 N4 Ni InChI=1S/C10H20N4.Ni/c1-3
    -11-7-9-13-5-2-6-14-10-8-
    12-4-1;/h1-10H2;/q-4;+4;
    XLYQNYHYULIGED-UHFFFAOYSA-N    		 C1CN2CCN3CCCN4CCN(C1)[Ni]234; C1CN2CCN3[
    Ni]24N(C1)CCN4CCC3; N12CCCN3CCN4CCCN(CC1
    )[Ni]234    		 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE);
    NICKEL(II)(CYCLAM)
    29566
    MM7
    ZINC000098209182    		 0 C13 H19 O7 P InChI=1S/C13H19O7P/c1-8-3
    -4-9(11(5-8)18-2)12-6-10(
    14)13(20-12)7-19-21(15,16
    )17/h3-5,10,12-14H,6-7H2,
    1-2H3,(H2,15,16,17)/t10-,
    12+,13+/m0/s1;
    IYWLAEKOIQXEIN-CYZMBNFOSA-N    		 O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O; COc1
    cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O
    )O2; Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)
    O)O; Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O; COc1cc(C)ccc1[C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2    		 (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
    29567
    MM8
    CHEMBL4553210    		 4 C24 H26 N4 O2 InChI=1S/C24H26N4O2/c1-16
    -21(17-3-6-19(7-4-17)28-1
    1-9-26-10-12-28)14-27-15-
    22(16)18-5-8-20(24(25)29)
    23(13-18)30-2/h3-8,13-15,
    26H,9-12H2,1-2H3,(H2,25,2
    9);
    GFEAXKZXFORDDU-UHFFFAOYSA-N    		 Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3
    )N4CCNCC4; COc1cc(ccc1C(N)=O)c2cncc(c2C)
    c3ccc(cc3)N4CCNCC4    		 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
    29568
    MM9
    ZINC000095920499    		 1 C24 H36 N6 O3 InChI=1S/C24H36N6O3/c1-29
    (2)20(31)15-27-21(17-6-4-
    3-5-7-17)24(33)30-13-12-1
    9(30)23(32)28-14-16-8-10-
    18(11-9-16)22(25)26/h8-11
    ,17,19,21,27H,3-7,12-15H2
    ,1-2H3,(H3,25,26)(H,28,32
    )/t19-,21+/m0/s1;
    UBUHFANKPRTXGI-PZJWPPBQSA-N    		 CN(C)C(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)N
    Cc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1)CN
    C(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC
    (=O)N(C)C)\N; CN(C)C(=O)CN[C@H](C1CCCCC1
    )C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N;
    O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(N
    CC(=O)N(C)C)C2CCCCC2)CC3; CN(C)C(=O)CN[C
    H](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(c
    c3)C(N)=N    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    29569
    MMA
    CHEMBL195368
    DB01979
    ZINC000004261920    		 217 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7+/m1/s1;
    HOVAGTYPODGVJG-VEIUFWFVSA-N    		 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H
    ]1O; OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@
    H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C
    (C(C(O1)CO)O)O)O    		 methyl alpha-D-mannopyranoside;
    O1-METHYL-MANNOSE;
    methyl alpha-D-mannoside;
    methyl D-mannoside;
    methyl mannoside
    29570
    MMB
    ZINC000016052251    		 2 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-4-
    14-31-27-17(2)22(25(28)29
    )15-19-10-12-21(13-11-19)
    30-16-23-18(3)32-24(26-23
    )20-8-6-5-7-9-20/h5-13,22
    H,4,14-16H2,1-3H3,(H,28,2
    9)/b27-17+/t22-/m1/s1;
    YAWURVGPVQWWHE-UJUJBVAOSA-N    		 O=C(O)C(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C)
    c2ccccc2)cc3; CCCON=C(C)C(Cc1ccc(cc1)OCc
    2c(oc(n2)c3ccccc3)C)C(=O)O; CCCO/N=C(\C)
    /[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)
    C)C(=O)O; CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2
    nc(oc2C)c3ccccc3)cc1)C(O)=O; CCCON=C(C)[
    CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)
    =O    		 (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID;
    (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID
    29571
    MMC    		 0 C H3 Hg InChI=1S/CH3.Hg/h1H3;/q;+
    1;
    DBUXSCUEGJMZAE-UHFFFAOYSA-N    		 C[Hg+]; [Hg+]C METHYL MERCURY ION
    29572
    MMD
    CHEMBL1684984
    DB13051
    ZINC000066074200    		 1 C15 H19 N7 O3 S InChI=1S/C15H19N7O3S/c1-2
    6(23,24)22-3-2-11-12(10-8
    -17-14(16)18-9-10)19-15(2
    0-13(11)22)21-4-6-25-7-5-
    21/h8-9H,2-7H2,1H3,(H2,16
    ,17,18);
    JEGHXKRHKHPBJD-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CC
    OCC4; O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC
    3)N4CCOCC4)C; C[S](=O)(=O)N1CCc2c1nc(nc2
    c3cnc(N)nc3)N4CCOCC4    		 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
    29573
    MME
    CHEMBL48185    		 0 C6 H13 N O2 S InChI=1S/C6H13NO2S/c1-7-5
    (6(8)9)3-4-10-2/h5,7H,3-4
    H2,1-2H3,(H,8,9)/t5-/m0/s
    1;
    YAXAFCHJCYILRU-YFKPBYRVSA-N    		 CN[C@@H](CCSC)C(=O)O; O=C(O)C(NC)CCSC; C
    NC(CCSC)C(=O)O; CN[CH](CCSC)C(O)=O; CN[C
    @@H](CCSC)C(O)=O    		 N-METHYL METHIONINE
    29574
    MMF
    ZINC000098209183    		 2 C17 H29 N3 O14 P2 InChI=1S/C17H29N3O14P2/c1
    -7-5-20(17(25)19-15(7)24)
    11-4-9(21)10(32-11)6-30-3
    5(26,27)34-36(28,29)33-16
    -14(23)12(18-3)13(22)8(2)
    31-16/h5,8-14,16,18,21-23
    H,4,6H2,1-3H3,(H,26,27)(H
    ,28,29)(H,19,24,25)/t8-,9
    +,10-,11-,12+,13+,14-,16-
    /m1/s1;
    CDWXXXLIBVLVLM-KYQZRJCOSA-N    		 O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP
    (=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C; CC1C(C(
    C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C
    =C(C(=O)NC3=O)C)O)O)NC)O; CN[CH]1[CH](O)
    [CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH
    ]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1
    O; C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)
    OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H]
    (O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O; CN[C@H]
    1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P
    ](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C
    )C(=O)NC3=O)[C@@H]1O    		 dTDP-3-N-methylamino-3,6-dideoxygalactose
    29575
    MMG
    CHEMBL550795
    DB08191
    ZINC000034658192    		 1 C20 H14 N2 O2 InChI=1S/C20H14N2O2/c23-2
    0(24)15-8-6-14(7-9-15)18-
    12-22-19-17(18)10-16(11-2
    1-19)13-4-2-1-3-5-13/h1-1
    2H,(H,21,22)(H,23,24);
    KSFDVNIKNYXUIP-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4cccc
    c4; c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc
    4)C(=O)O; O=C(O)c4ccc(c2c1cc(cnc1nc2)c3c
    cccc3)cc4    		 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
    29576
    MMH
    CHEMBL515560
    ZINC000039716395    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-13
    -19(21(29)24-17-6-4-5-16(
    11-17)23-14(2)28)20(27-25
    -13)26-22-12-15-7-9-18(30
    -3)10-8-15/h4-12H,1-3H3,(
    H,23,28)(H,24,29)(H2,25,2
    6,27)/b22-12+;
    NIZPETVEBKMXKW-WSDLNYQXSA-N    		 Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc
    3cccc(c3)NC(=O)C; COc1ccc(cc1)C=NNc2[nH]
    nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3; Cc1c(c([
    nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)N
    C(=O)C; COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C
    (=O)Nc3cccc(NC(C)=O)c3; O=C(Nc1cccc(c1)N
    C(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C    		 N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide;
    (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
    29577
    MMI
    CHEMBL362592
    DB02378
    ZINC000028353688    		 1 C38 H62 N6 O8 InChI=1S/C38H62N6O8/c1-23
    (2)19-28(30(45)20-26(7)34
    (47)43-32(24(3)4)36(49)40
    -22-27-15-11-10-12-16-27)
    41-35(48)29-21-31(46)39-1
    7-13-8-9-14-18-52-38(51)4
    4-33(25(5)6)37(50)42-29/h
    10-12,15-16,23-26,28-30,3
    2-33,45H,8-9,13-14,17-22H
    2,1-7H3,(H,39,46)(H,40,49
    )(H,41,48)(H,42,50)(H,43,
    47)(H,44,51)/t26-,28+,29+
    ,30+,32+,33+/m1/s1;
    QJAPFAZHNSZLJE-CWURXVSKSA-N    		 CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCc1cc
    ccc1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(=
    O)N2)C(C)C; CC(C)C[C@@H]([C@H](C[C@@H](C
    )C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)O)NC
    (=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(=
    O)N2)C(C)C; CC(C)C[C@H](NC(=O)[C@@H]1CC(
    =O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C
    @@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O
    )NCc2ccccc2; O=C(NCc1ccccc1)C(NC(=O)C(C)
    CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(=
    O)C2)C(C)C)CC(C)C)C(C)C; CC(C)C[CH](NC(=
    O)[CH]1CC(=O)NCCCCCCOC(=O)N[CH](C(C)C)C(
    =O)N1)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(
    =O)NCc2ccccc2    		 N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE;
    MMI-175
    29578
    MMJ
    ZINC000004271708    		 4 C12 H14 N2 S InChI=1S/C12H14N2S/c1-9-1
    1(8-13-2)15-12(14-9)10-6-
    4-3-5-7-10/h3-7,13H,8H2,1
    -2H3;
    GFAGRBRYZWAUSV-UHFFFAOYSA-N    		 Cc1c(sc(n1)c2ccccc2)CNC; CNCc1sc(nc1C)c2
    ccccc2; n1c(c(sc1c2ccccc2)CNC)C    		 N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
    29579
    MMK
    ZINC000263620993    		 16 C15 H22 N4 O3 InChI=1S/C15H22N4O3/c1-4-
    19(8-7-18(2)3)14(20)11-16
    -10-13-9-12(15(21)22)5-6-
    17-13/h5-9,16H,4,10-11H2,
    1-3H3,(H,21,22)/b8-7+;
    RTKGUAPXWDCFNW-BQYQJAHWSA-N    		 CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O; C
    CN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O;
    CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O;
    CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O;
    O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC    		 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
    29580
    MML
    CHEMBL442915
    ZINC000000968246    		 6 C10 H14 InChI=1S/C10H14/c1-8(2)10
    -6-4-9(3)5-7-10/h4-8H,1-3
    H3;
    HFPZCAJZSCWRBC-UHFFFAOYSA-N    		 CC(C)c1ccc(C)cc1; c1cc(ccc1C(C)C)C; Cc1c
    cc(cc1)C(C)C    		 1-methyl-4-(1-methylethyl)benzene;
    p-cymene
    29581
    MMM
    ZINC000058651587    		 2 C12 H17 N2 O8 P InChI=1S/C12H17N2O8P/c1-7
    -10(16)9(4-14-12(2,6-15)1
    1(17)18)8(3-13-7)5-22-23(
    19,20)21/h3-4,15-16H,5-6H
    2,1-2H3,(H,17,18)(H2,19,2
    0,21)/b14-4+/t12-/m0/s1;
    ASXDVUDIJQGHKR-DRRTZOGYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(CO)C(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)
    (CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N
    [C@@](C)(CO)C(O)=O)c1O; O=C(O)C(/N=C/c1c
    (cnc(c1O)C)COP(=O)(O)O)(C)CO; Cc1c(c(c(c
    n1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O    		 (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
    29582
    MMN
    DB02787
    ZINC000033821406    		 1 C8 H19 N O6 InChI=1S/C8H19NO6/c1-4(12
    )9-5(2-10)7(14)8(15)6(13)
    3-11/h4-15H,2-3H2,1H3/t4-
    ,5+,6+,7+,8+/m0/s1;
    OUBSZQOZVSSBQR-SLBCVNJHSA-N    		 CC(N[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)
    O)O; C[C@H](O)N[C@H](CO)[C@@H](O)[C@H](O
    )[C@H](O)CO; C[CH](O)N[CH](CO)[CH](O)[CH
    ](O)[CH](O)CO; CC(NC(CO)C(C(C(CO)O)O)O)O
    ; OC(C(NC(O)C)CO)C(O)C(O)CO    		 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL;
    N-ACETYLMANNOSAMINITOL
    29583
    MMO
    CHEMBL332148
    ZINC000001995987    		 0 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c1-10-
    5(6(12)13)3-2-4-11-7(8)9/
    h5,10H,2-4H2,1H3,(H,12,13
    )(H4,8,9,11)/t5-/m0/s1;
    NTWVQPHTOUKMDI-YFKPBYRVSA-N    		 CN[CH](CCCNC(N)=N)C(O)=O; [H]/N=C(\N)/NC
    CC[C@@H](C(=O)O)NC; O=C(O)C(NC)CCCNC(=[N
    @H])N; CNC(CCCNC(=N)N)C(=O)O; CN[C@@H](C
    CCNC(N)=N)C(O)=O    		 N~2~-methyl-L-arginine
    29584
    MMP    		 11 C35 H40 N4 O4 InChI=1S/C35H40N4O4/c1-8-
    22-18(3)28-17-33-23(9-2)2
    1(6)32(39(33)7)16-27-20(5
    )25(11-13-35(42)43)31(38-
    27)15-30-24(10-12-34(40)4
    1)19(4)26(36-30)14-29(22)
    37-28/h14-17,36H,8-13H2,1
    -7H3,(H,40,41)(H,42,43)/b
    26-14-,27-16-,28-17-,29-1
    4-,30-15-,31-15-,32-16-,3
    3-17-;
    YNWHQWMCLCANDI-YIYRCNGCSA-N    		 CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)
    c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC;
    O=C(O)CCc3c(c4cc1nc(C(=C1CC)C)cc5n(c(cc2
    nc(C(=C2C)CCC(=O)O)cc3n4)c(c5CC)C)C)C; C
    Cc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1n2C
    )C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C;
    CCc1c(c2cc3nc(\cc/4\c(c(/c(/[nH]4)c/c5n
    /c(c\c1n2C)/C(=C5CC)C)C)CCC(=O)O)C(=C3C)
    CCC(=O)O)C    		 N-METHYLMESOPORPHYRIN
    29585
    MMQ
    DB03498    		 2 C H3 O3 P S InChI=1S/CH5O3PS/c2-5(3,4
    )1-6/h6H,1H2,(H2,2,3,4)/p
    -2;
    MJZCELCYTRONIX-UHFFFAOYSA-L    		 C(P(=O)([O-])[O-])S; [O-][P]([O-])(=O)CS
    ; [O-]P([O-])(=O)CS    		 MERCAPTOMETHYL PHOSPHONATE
    29586
    MMR    		 0 C12 H21 N O8 InChI=1S/C12H21NO8/c1-5(1
    1(17)18)20-10-8(13-6(2)15
    )12(19-3)21-7(4-14)9(10)1
    6/h5,7-10,12,14,16H,4H2,1
    -3H3,(H,13,15)(H,17,18)/t
    5-,7-,8-,9-,10-,12-/m1/s1;
    UXEQYDNCHCKBIL-PKKPQKKZSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C; C
    [C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H
    ]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](CO
    )[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O
    ; O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C;
    CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H
    ](C)C(O)=O)[C@H]1NC(C)=O    		 methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside;
    1-O-METHYL-N-ACETYL-MURAMIC ACID
    29587
    MMS
    CHEMBL245416
    DB01055
    ZINC000000902159    		 8 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c9-5(8
    (13)14)3-10-2-1-6(11)7(12
    )4-10/h1-2,4-5,12H,3,9H2,
    (H,13,14)/t5-/m0/s1;
    WZNJWVWKTVETCG-YFKPBYRVSA-N    		 C1=CN(C=C(C1=O)O)CC(C(=O)O)N; C1=CN(C=C(
    C1=O)O)C[C@@H](C(=O)O)N; N[CH](CN1C=CC(=
    O)C(=C1)O)C(O)=O; O=C(O)C(N)CN1C=CC(=O)C
    (O)=C1; N[C@@H](CN1C=CC(=O)C(=C1)O)C(O)=
    O    		 MIMOSINE;
    3-HYDROXY-4-OXO-1(4H)-PYRIDINEALANINE
    29588
    MMT
    ZINC000058638729    		 0 C12 H19 N3 O5 InChI=1S/C12H19N3O5/c1-7-
    5-15(12(18)13-11(7)17)10-
    4-8(16)9(20-10)6-19-14(2)
    3/h5,8-10,16H,4,6H2,1-3H3
    ,(H,13,17,18)/t8-,9+,10+/
    m0/s1;
    MSMXDWDOLFNALA-IVZWLZJFSA-N    		 CN(C)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)N
    C2=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C
    @H](O2)CON(C)C)O; O=C1NC(=O)N(C=C1C)C2OC
    (C(O)C2)CON(C)C; CC1=CN(C(=O)NC1=O)C2CC(
    C(O2)CON(C)C)O; CN(C)OC[C@H]1O[C@H](C[C@
    @H]1O)N2C=C(C)C(=O)NC2=O    		 5'-O-(DIMETHYLAMINO)-THYMIDINE
    29589
    MMU
    CHEMBL1234380
    ZINC000001653257    		 2 C3 H8 N2 O InChI=1S/C3H8N2O/c1-4-3(6
    )5-2/h1-2H3,(H2,4,5,6);
    MGJKQDOBUOMPEZ-UHFFFAOYSA-N    		 O=C(NC)NC; CNC(=O)NC 1,3-dimethylurea
    29590
    MMV
    CHEMBL3040038
    ZINC000095921197    		 19 C18 H24 N4 O4 InChI=1S/C18H24N4O4/c1-2-
    13-16(17(19)22-18(20)21-1
    3)26-11-5-10-25-14-7-4-3-
    6-12(14)8-9-15(23)24/h3-4
    ,6-7H,2,5,8-11H2,1H3,(H,2
    3,24)(H4,19,20,21,22);
    VDGXZSSDCDPCRF-UHFFFAOYSA-N    		 O=C(O)CCc2ccccc2OCCCOc1c(nc(nc1CC)N)N; C
    Cc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O; CC
    c1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    29591
    MMW
    CHEMBL1835063
    ZINC000072125176    		 2 C17 H19 F3 N6 O InChI=1S/C17H19F3N6O/c18-
    17(19,20)10-3-1-5-12(7-10
    )24-15-13(14(22)27)8-23-1
    6(25-15)26-6-2-4-11(21)9-
    26/h1,3,5,7-8,11H,2,4,6,9
    ,21H2,(H2,22,27)(H,23,24,
    25)/t11-/m0/s1;
    ASMLDRAEBPYENO-NSHDSACASA-N    		 c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)
    C(=O)N)C(F)(F)F; N[CH]1CCCN(C1)c2ncc(C(N
    )=O)c(Nc3cccc(c3)C(F)(F)F)n2; c1cc(cc(c1
    )Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F
    ; N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(
    c3)C(F)(F)F)n2    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
    29592
    MMX    		 0 C11 H22 N3 O8 P InChI=1S/C11H22N3O8P/c1-2
    -13-7(12)3-4-14(11(13)17)
    10-9(16)8(15)6(22-10)5-21
    -23(18,19)20/h6-10,15-16H
    ,2-5,12H2,1H3,(H2,18,19,2
    0)/t6-,7+,8-,9-,10-/m1/s1;
    YFXIRUNUMADJET-JDDHQFAOSA-N    		 CCN1C(CCN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    O)N; CCN1[C@H](N)CCN([C@@H]2O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]2O)C1=O; O=P(O)(O
    )OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O; CCN1[
    CH](N)CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]2O)C1=O; CCN1[C@@H](CCN(C1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)
    N    		 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
    29593
    MMY
    CHEMBL1684986
    ZINC000066075363    		 1 C19 H20 N8 O InChI=1S/C19H20N8O/c20-18
    -22-10-13(11-23-18)16-15-
    3-5-27(14-2-1-4-21-12-14)
    17(15)25-19(24-16)26-6-8-
    28-9-7-26/h1-2,4,10-12H,3
    ,5-9H2,(H2,20,22,23);
    WZVLQVVHYKFKAZ-UHFFFAOYSA-N    		 c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CC
    OCC5; Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc
    4)N5CCOCC5; n1c4c(c(nc1N2CCOCC2)c3cnc(nc
    3)N)CCN4c5cccnc5    		 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
    29594
    MMZ
    CHEMBL1515
    DB00763
    ZINC000001187543    		 6 C4 H6 N2 S InChI=1S/C4H6N2S/c1-6-3-2
    -5-4(6)7/h2-3H,1H3,(H,5,7
    );
    PMRYVIKBURPHAH-UHFFFAOYSA-N    		 CN1C=CNC1=S; S=C1N(C=CN1)C 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE;
    METHIMAZOLE
    29595
    MN
    DB06757    		 13056 Mn InChI=1S/Mn/q+2;
    WAEMQWOKJMHJLA-UHFFFAOYSA-N    		 [Mn+2]; [Mn++] MANGANESE (II) ION
    29596
    MN0    		 4 C12 H21 N O10 InChI=1S/C12H21NO10/c1-22
    -12(11(20)21)2-5(16)8(13-
    7(18)4-15)10(23-12)9(19)6
    (17)3-14/h5-6,8-10,14-17,
    19H,2-4H2,1H3,(H,13,18)(H
    ,20,21)/t5-,6+,8+,9+,10+,
    12+/m0/s1;
    NFUCYHODBBSMAK-BLMTXZDNSA-N    		 COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)CO)O)C(=
    O)O; CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C
    @@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O; O=
    C(O)C1(OC)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)C
    O; CO[C]1(C[CH](O)[CH](NC(=O)CO)[CH](O1)
    [CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@H]
    (O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@
    H](O)CO)C(O)=O    		 methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-galacto-non-2-ulosidonic acid
    29597
    MN1
    CHEMBL279998
    ZINC000000156973    		 3 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-1-3-7-4-2-5/h5,7H,1-4H2
    ,(H,8,9);
    SRJOCJYGOFTFLH-UHFFFAOYSA-N    		 O=C(O)C1CCNCC1; C1CNCCC1C(=O)O; OC(=O)C1
    CCNCC1    		 4-CARBOXYPIPERIDINE
    29598
    MN2
    DB02960    		 0 C11 H17 N2 O2 InChI=1S/C11H16N2O2/c12-7
    -9-1-3-10(4-2-9)8-13-6-5-
    11(14)15/h1-4,13H,5-8,12H
    2,(H,14,15)/p+1;
    IHQRRZIPLZXOKB-UHFFFAOYSA-O    		 c1cc(ccc1C[NH3+])CNCCC(=O)O; [NH3+]Cc1cc
    c(CNCCC(O)=O)cc1; O=C(O)CCNCc1ccc(cc1)C[
    NH3+]    		 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
    29599
    MN3    		 123 Mn InChI=1S/Mn/q+3;
    MMIPFLVOWGHZQD-UHFFFAOYSA-N    		 [Mn+3] MANGANESE (III) ION
    29600
    MN5    		 0 H10 Mn O5 InChI=1/Mn.5H2O/h;5*1H2/q
    +2;;;;;/rH10MnO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    YYNGOOXKIBWBIE-QLLROOGIAW    		 [OH2][Mn+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Mn++](|O)(|O)(|O)|O    		 MANGANESE ION, 5 WATERS COORDINATED
    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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