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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33401
    MGT
    CHEMBL1234306
    DB03358
    ZINC000036753028    		 66 C11 H20 N5 O14 P3 InChI=1S/C11H20N5O14P3/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    28-10)2-27-32(23,24)30-33
    (25,26)29-31(20,21)22/h4,
    6-7,10,17-18H,2-3H2,1H3,(
    H,23,24)(H,25,26)(H2,20,2
    1,22)(H3,12,13,14,19)/t4-
    ,6-,7-,10-/m1/s1;
    BUJQMJUTTBGELS-KQYNXXCUSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N
    =C(N)NC(=O)C=2N(C1)C)C(O)C3O; CN1CN(C2=C
    1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O)O)O; CN1CN([C@@H]2O[C@H]
    (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N; CN
    1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N
    3)N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O
    )(O)OP(=O)(O)O)O)O    		 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
    33402
    MGV
    ZINC000016052589    		 2 C17 H20 F N5 O8 P InChI=1S/C17H19FN5O8P/c18
    -9-3-1-8(2-4-9)5-22-7-23(
    14-11(22)15(26)21-17(19)2
    0-14)16-13(25)12(24)10(31
    -16)6-30-32(27,28)29/h1-4
    ,7,10,12-13,16,24-25H,5-6
    H2,(H4-,19,20,21,26,27,28
    ,29)/p+1/t10-,12-,13-,16-
    /m1/s1;
    VLABRVWLURSKLS-XNIJJKJLSA-O    		 c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H
    ]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
    )F; Fc1ccc(cc1)C[n+]3c2c(N=C(N)NC2=O)n(c
    3)C4OC(C(O)C4O)COP(=O)(O)O; c1cc(ccc1C[n
    +]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=
    O)(O)O)O)O)F; NC1=Nc2n(c[n+](Cc3ccc(F)cc
    3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]4O; NC1=Nc2n(c[n+](Cc3ccc(F)cc3)
    c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]4O    		 P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE
    33403
    MGW
    CHEMBL3235413
    ZINC000095921295    		 2 C19 H24 N4 O5 InChI=1S/C19H24N4O5/c1-28
    -19(27)16(9-15-10-20-13-2
    1-15)22-17(24)11-23(12-18
    (25)26)8-7-14-5-3-2-4-6-1
    4/h2-6,10,13,16H,7-9,11-1
    2H2,1H3,(H,20,21)(H,22,24
    )(H,25,26)/t16-/m0/s1;
    GGPUXIJTYUPCEL-INIZCTEOSA-N    		 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2
    )CC(=O)O; COC(=O)[CH](Cc1[nH]cnc1)NC(=O)
    CN(CCc2ccccc2)CC(O)=O; COC(=O)[C@H](Cc1c
    nc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O;
    COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2c
    cccc2)CC(O)=O; O=C(O)CN(CCc1ccccc1)CC(=O
    )NC(C(=O)OC)Cc2cncn2    		 methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate;
    ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester
    33404
    MGX
    ZINC000004658576    		 8 C2 H7 N3 InChI=1S/C2H7N3/c1-5-2(3)
    4/h1H3,(H4,3,4,5);
    CHJJGSNFBQVOTG-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC; CNC(N)=N; [N@H]=C(N)NC;
    [H]N=C(N)NC    		 1-METHYLGUANIDINE
    33405
    MGY
    CHEMBL304383
    DB12519    		 0 C3 H7 N O2 InChI=1/C3H7NO2/c1-4-2-3(
    5)6/h4H,2H2,1H3,(H,5,6)/f
    /h5H;
    FSYKKLYZXJSNPZ-JSWHHWTPCS    		 O=C(O)CNC; CNCC(O)=O; CNCC(=O)O N-METHYLGLYCINE
    33406
    MGZ
    CHEMBL3341939
    ZINC000038846715    		 1 C15 H10 Cl F3 O3 InChI=1S/C15H10ClF3O3/c16
    -11-6-4-9(5-7-11)13(14(20
    )21)22-12-3-1-2-10(8-12)1
    5(17,18)19/h1-8,13H,(H,20
    ,21)/t13-/m1/s1;
    DDTQLPXXNHLBAB-CYBMUJFWSA-N    		 OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl
    )cc2; OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2c
    cc(Cl)cc2; Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)
    (F)F)C(=O)O; c1cc(cc(c1)OC(c2ccc(cc2)Cl)
    C(=O)O)C(F)(F)F; c1cc(cc(c1)O[C@H](c2ccc
    (cc2)Cl)C(=O)O)C(F)(F)F    		 (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
    Metaglidasen
    33407
    MH0    		 25 C34 H36 Fe N4 O4 InChI=1S/C34H36N4O4.Fe/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)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H,39,40)(H,41,42);/b2
    5-13-,26-13-,27-14-,28-15
    -,29-14-,30-15-,31-16-,32
    -16-;;
    CKMCSMAXNUVLQI-RGGAHWMASA-N    		 [Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8
    N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C
    7C)CCC(O)=O)C(=C6C)CC; CCC1=C(C2=CC3=[N]
    4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6
    C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)
    O)C; O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=
    C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N
    =78)CCC(=O)O)C)C)CC)C)CC)C    		 Mesoheme
    33408
    MH1
    CHEMBL1233327
    DB04151    		 0 C7 H11 N3 O2 InChI=1/C7H11N3O2/c1-10-3
    -5(9-4-10)2-6(8)7(11)12/h
    3-4,6H,2,8H2,1H3,(H,11,12
    )/t6-/m0/s1/f/h11H;
    BRMWTNUJHUMWMS-LBISWHJPDF    		 Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C(
    O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1
    cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn
    (c1)C    		 1-methyl-L-histidine
    33409
    MH2    		 0 H Mn O InChI=1S/Mn.H2O/h;1H2/q+3
    ;/p-1;
    COIFCHMDWGZDDC-UHFFFAOYSA-M    		 O[Mn++]; [Mn+2]O; O[Mn+2] MANGANESE ION, 1 HYDROXYL COORDINATED;
    [MN(OH)]+
    33410
    MH3    		 0 H Mn O InChI=1/Mn.H2O/h;1H2/q+4;
    /p-1/fMn.HO/h;1h/qm;-1/rH
    MnO/c1-2/h2H/q+3;
    FBMMUXAGOGMREU-FEEMQOGHCD    		 O[Mn+3]; [Mn+3]O MANGANESE ION, 1 HYDROXYL COORDINATED;
    [MN(OH)]2+
    33411
    MH4
    CHEMBL1169805
    ZINC000053226666    		 1 C29 H33 N9 O InChI=1S/C29H33N9O/c1-19-
    16-20(10-11-30-19)17-31-2
    8(39)26-24-9-4-21-18-32-2
    9(34-25(21)27(24)37(3)35-
    26)33-22-5-7-23(8-6-22)38
    -14-12-36(2)13-15-38/h5-8
    ,10-11,16,18H,4,9,12-15,1
    7H2,1-3H3,(H,31,39)(H,32,
    33,34);
    BMPXFYMECYEYOL-UHFFFAOYSA-N    		 Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(
    n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3; CN1CCN(CC
    1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NC
    c6ccnc(C)c6)cc2; O=C(NCc1ccnc(c1)C)c4nn(
    c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)
    C    		 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    33412
    MH5
    ZINC000000502908    		 2 C13 H13 N O2 S InChI=1S/C13H13NO2S/c1-9-
    5-6-12(17-9)8-14-11-4-2-3
    -10(7-11)13(15)16/h2-7,14
    H,8H2,1H3,(H,15,16);
    PMNTXRWWXFDZFS-UHFFFAOYSA-N    		 Cc1sc(CNc2cccc(c2)C(O)=O)cc1; Cc1ccc(s1)
    CNc2cccc(c2)C(=O)O    		 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
    33413
    MH6    		 5 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(1-5
    )3(6)7/h4-5H,1H2,(H,6,7)/
    b4-2+;
    MUHXUPVPXJXCGV-DUXPYHPUSA-N    		 [H]/N=C(\CO)/C(=O)O; OCC(=N)C(O)=O; C(C(
    =N)C(=O)O)O; O=C(O)C(=[N@H])CO    		 3-hydroxy-2-iminopropanoic acid
    33414
    MH7
    CHEMBL3093760    		 1 C20 H35 N5 O2 InChI=1S/C20H35N5O2/c1-4-
    6-12-21-20-22-14-17(19(27
    )25(3)13-7-5-2)18(24-20)2
    3-15-8-10-16(26)11-9-15/h
    14-16,26H,4-13H2,1-3H3,(H
    2,21,22,23,24)/t15-,16-;
    XUYGOTAWDBTFJQ-WKILWMFISA-N    		 O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C
    ; CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH
    ](O)CC2)n1; CCCCNc1ncc(C(=O)N(C)CCCC)c(N
    [C@@H]2CC[C@@H](O)CC2)n1; CCCCNc1ncc(c(n
    1)NC2CCC(CC2)O)C(=O)N(C)CCCC    		 N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
    33415
    MH8
    ZINC000034887184    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-3-4-
    5-6-8(2,9)7(10)11/h3H,1,4
    -6,9H2,2H3,(H,10,11)/t8-/
    m0/s1;
    AERCCJGORROTKW-QMMMGPOBSA-N    		 O=C(O)C(N)(CCC/C=C)C; C[C](N)(CCCC=C)C(O
    )=O; CC(CCCC=C)(C(=O)O)N; C[C@](N)(CCCC=
    C)C(O)=O; C[C@](CCCC=C)(C(=O)O)N    		 (2S)-2-amino-2-methylhept-6-enoic acid
    33416
    MH9
    ZINC000002023009    		 0 C12 H20 O2 InChI=1S/C12H20O2/c1-2-3-
    4-5-6-7-8-9-10-11-12(13)1
    4/h8-11H,2-7H2,1H3,(H,13,
    14)/b9-8+,11-10+;
    HQSBWLQFLLMPKC-BNFZFUHLSA-N    		 CCCCCCCC=CC=CC(O)=O; CCCCCCCC=CC=CC(=O)O
    ; CCCCCCC/C=C/C=C/C(=O)O; O=C(O)\C=C\C=C
    \CCCCCCC; CCCCCCC/C=C/C=C/C(O)=O    		 (2E,4E)-DODECA-2,4-DIENOIC ACID
    33417
    MHA
    DB02810
    ZINC000002545127    		 37 C6 H10 N2 O5 InChI=1S/C6H10N2O5/c7-4(9
    )1-8(2-5(10)11)3-6(12)13/
    h1-3H2,(H2,7,9)(H,10,11)(
    H,12,13);
    QZTKDVCDBIDYMD-UHFFFAOYSA-N    		 NC(=O)CN(CC(O)=O)CC(O)=O; C(C(=O)N)N(CC(
    =O)O)CC(=O)O; O=C(O)CN(CC(=O)N)CC(=O)O    		 (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID;
    N-(2-ACETAMIDO)IMINODIACETIC ACID
    33418
    MHB
    DB08181
    ZINC000006522023    		 2 C14 H12 N2 O3 InChI=1S/C14H12N2O3/c1-9-
    8-10(6-7-13(9)17)15-16-12
    -5-3-2-4-11(12)14(18)19/h
    2-8,17H,1H3,(H,18,19)/b16
    -15+;
    SBSCJWJICRGLIV-FOCLMDBBSA-N    		 Cc1cc(ccc1O)N=Nc2ccccc2C(=O)O; Cc1cc(ccc
    1O)N=Nc2ccccc2C(O)=O; O=C(O)c2ccccc2/N=N
    /c1ccc(O)c(c1)C; Cc1cc(ccc1O)/N=N/c2cccc
    c2C(=O)O    		 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    33419
    MHC
    DB03372
    ZINC000005889667    		 1 C14 H16 N2 O S InChI=1S/C14H16N2OS/c17-1
    4(6-8-18)16-7-5-11-10-3-1
    -2-4-12(10)15-13(11)9-16/
    h1-4,15,18H,5-9H2;
    UGWLHSPOMCORRH-UHFFFAOYSA-N    		 O=C(N3CCc2c1ccccc1nc2C3)CCS; SCCC(=O)N1C
    Cc2c(C1)[nH]c3ccccc23; c1ccc2c(c1)c3c([n
    H]2)CN(CC3)C(=O)CCS    		 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
    33420
    MHD
    ZINC000103549803    		 2 C9 H9 N O InChI=1S/C9H9NO/c1-10-6-9
    (11)7-4-2-3-5-8(7)10/h2-6
    ,11H,1H3;
    CGLJIJABFUYKIL-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)O; Oc2c1ccccc1n(c2)C; Cn
    1cc(O)c2ccccc12    		 1-methyl-1H-indol-3-ol
    33421
    MHE
    ZINC000058649700    		 0 C8 H14 O3 InChI=1S/C8H14O3/c1-8(2,3
    )5-4-6(9)7(10)11/h4-5H2,1
    -3H3,(H,10,11);
    XOBCNMHHIDUDSZ-UHFFFAOYSA-N    		 CC(C)(C)CCC(=O)C(=O)O; CC(C)(C)CCC(=O)C(
    O)=O; O=C(C(=O)O)CCC(C)(C)C    		 5,5-dimethyl-2-oxohexanoic acid
    33422
    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
    33423
    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
    33424
    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
    33425
    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
    33426
    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
    33427
    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
    33428
    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
    33429
    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
    33430
    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
    33431
    MHQ
    CHEMBL455876
    ZINC000003876073    		 4 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
    33432
    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
    33433
    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
    33434
    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
    33435
    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
    33436
    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
    33437
    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
    33438
    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)
    33439
    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
    33440
    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
    33441
    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
    33442
    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
    33443
    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
    33444
    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)
    33445
    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
    33446
    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
    33447
    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
    33448
    MI7
    CHEMBL15921
    ZINC000026894532    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-7-
    4-2-3-6-5-9-10-8(6)7/h2-5
    H,1H3,(H,9,10);
    QCBANHQTMCETBI-UHFFFAOYSA-N    		 COc1cccc2cn[nH]c12; n2cc1cccc(OC)c1n2; C
    Oc1cccc2c1[nH]nc2    		 7-METHOXY-1H-INDAZOLE
    33449
    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
    33450
    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
    33451
    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
    33452
    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
    33453
    MIC
    DB04072
    ZINC000000902108    		 4 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
    33454
    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
    33455
    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
    33456
    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
    33457
    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
    33458
    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
    33459
    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
    33460
    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
    33461
    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
    33462
    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
    33463
    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
    33464
    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
    33465
    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
    33466
    MIP
    CHEMBL144888
    DB03976    		 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
    33467
    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
    33468
    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
    33469
    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
    33470
    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
    33471
    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
    33472
    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
    33473
    MIW
    CHEMBL5438554    		 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
    33474
    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
    33475
    MIY
    ZINC000014879992    		 37 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
    33476
    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
    33477
    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)
    33478
    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
    33479
    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
    33480
    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
    33481
    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
    33482
    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
    33483
    MJ6
    CHEMBL5430356    		 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
    33484
    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
    33485
    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
    33486
    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
    33487
    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
    33488
    MJC    		 3 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
    33489
    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
    33490
    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
    33491
    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
    33492
    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
    33493
    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
    33494
    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
    33495
    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
    33496
    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
    33497
    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
    33498
    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
    33499
    MJN
    CHEMBL5572793    		 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
    33500
    MJO
    CHEMBL5176327    		 24 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
    33501
    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
    33502
    MJQ
    CHEMBL2325429
    DB05546    		 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
    33503
    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
    33504
    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
    33505
    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
    33506
    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
    33507
    MJV
    CHEMBL245621
    DB20096
    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
    33508
    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
    33509
    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
    33510
    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
    33511
    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
    33512
    MK0
    ZINC000087520428    		 3 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
    33513
    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
    33514
    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
    33515
    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
    33516
    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
    33517
    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
    33518
    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
    33519
    MK7
    ZINC000098209180    		 10 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
    33520
    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
    33521
    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
    33522
    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
    33523
    MKB
    CHEMBL5723328    		 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
    33524
    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
    33525
    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
    33526
    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
    33527
    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
    33528
    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
    33529
    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
    33530
    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
    33531
    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
    33532
    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
    33533
    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
    33534
    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]
    33535
    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
    33536
    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
    33537
    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
    33538
    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
    33539
    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
    33540
    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
    33541
    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
    33542
    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
    33543
    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
    33544
    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
    33545
    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
    33546
    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
    33547
    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
    33548
    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
    33549
    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
    33550
    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
    33551
    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
    33552
    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
    33553
    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
    33554
    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
    33555
    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
    33556
    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
    33557
    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
    33558
    MLC
    CHEMBL1234355
    DB04524
    ZINC000008551112    		 64 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
    33559
    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
    33560
    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
    33561
    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
    33562
    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
    33563
    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
    33564
    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
    33565
    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
    33566
    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
    33567
    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
    33568
    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
    33569
    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
    33570
    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
    33571
    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
    33572
    MLR
    CHEMBL1234363
    DB03277    		 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
    33573
    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
    33574
    MLT
    CHEMBL225986
    DB03499
    ZINC000000895264    		 12 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
    33575
    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
    33576
    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
    33577
    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
    33578
    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
    33579
    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
    33580
    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
    33581
    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
    33582
    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
    33583
    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
    33584
    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
    33585
    MM4    		 0 Mo O2 InChI=1S/Mo.2O;
    QXYJCZRRLLQGCR-UHFFFAOYSA-N    		 O=[Mo]=O; [Mo](=O)=O MOLYBDENUM (IV) OXIDE
    33586
    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
    33587
    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)
    33588
    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
    33589
    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
    33590
    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
    33591
    MMA
    CHEMBL195368
    DB01979
    ZINC000004261920    		 218 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
    33592
    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
    33593
    MMC    		 0 C H3 Hg InChI=1S/CH3.Hg/h1H3;/q;+
    1;
    DBUXSCUEGJMZAE-UHFFFAOYSA-N    		 C[Hg+]; [Hg+]C METHYL MERCURY ION
    33594
    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
    33595
    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
    33596
    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
    33597
    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
    33598
    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
    33599
    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
    33600
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).