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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33801
    MSC
    ZINC000024465991    		 2 C36 H36 Cl F N2 O7 InChI=1S/C36H36ClFN2O7/c3
    7-27-16-9-17-28(38)26(27)
    19-39-35(44)33(46-20-22-1
    0-3-1-4-11-22)31(42)32(43
    )34(47-21-23-12-5-2-6-13-
    23)36(45)40-30-25-15-8-7-
    14-24(25)18-29(30)41/h1-1
    7,29-34,41-43H,18-21H2,(H
    ,39,44)(H,40,45)/t29-,30+
    ,31-,32-,33-,34-/m1/s1;
    BVPTXJDSYPTXMO-VQEIZDKSSA-N    		 Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O
    )C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O; O[C@
    @H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc
    c3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(
    =O)NCc5c(F)cccc5Cl; c1ccc(cc1)CO[C@H]([C
    @@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C
    @H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)
    F; O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cc
    ccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)
    NCc5c(F)cccc5Cl; c1ccc(cc1)COC(C(C(C(C(=
    O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC
    c5c(cccc5Cl)F    		 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE;
    INHIBITOR MSL370
    33802
    MSD
    DB08212
    ZINC000013685243    		 1 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c1-1
    0(24)12-4-5-15(26-2)17(18
    (12)25)13-7-14(13)22-19(2
    7)23-16-6-3-11(8-20)9-21-
    16/h3-6,9,13-14,25H,7H2,1
    -2H3,(H2,21,22,23,27)/t13
    -,14+/m0/s1;
    FSRLCMRWYUJTNT-UONOGXRCSA-N    		 CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)
    C#N)OC; CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2N
    C(=S)Nc3ccc(cn3)C#N)OC; COc1ccc(C(C)=O)c
    (O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N; CO
    c1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc
    3ccc(cn3)C#N; S=C(Nc1ncc(C#N)cc1)NC3CC3c
    2c(OC)ccc(C(=O)C)c2O    		 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
    33803
    MSE
    CHEMBL113178
    DB11142    		 13 C5 H11 N O2 Se InChI=1S/C5H11NO2Se/c1-9-
    3-2-4(6)5(7)8/h4H,2-3,6H2
    ,1H3,(H,7,8)/t4-/m0/s1;
    RJFAYQIBOAGBLC-BYPYZUCNSA-N    		 O=C(O)C(N)CC[Se]C; C[Se]CC[CH](N)C(O)=O;
    C[Se]CC[C@@H](C(=O)O)N; C[Se]CC[C@H](N)
    C(O)=O; C[Se]CCC(C(=O)O)N    		 SELENOMETHIONINE
    33804
    MSF
    DB03098    		 2 C3 H5 O2 Se InChI=1S/C3H6O2Se/c1-6-2-
    3(4)5/h2H2,1H3,(H,4,5)/p-
    1;
    UOULLTHLSZQUIN-UHFFFAOYSA-M    		 C[Se]CC(=O)[O-]; C[Se]CC([O-])=O; [O-]C(
    =O)C[Se]C    		 [METHYLSELENO]ACETATE
    33805
    MSG
    CHEMBL1234483    		 1 C11 H15 N5 O4 S InChI=1S/C11H15N5O4S/c1-1
    5-3-16(8-5(15)9(21)14-11(
    12)13-8)10-7(19)6(18)4(2-
    17)20-10/h3-4,6-7,10,17-1
    9H,2H2,1H3,(H2-,12,13,14,
    21)/t4-,6-,7-,10-/m1/s1;
    RFHIWBUKNJIBSE-KQYNXXCUSA-N    		 [S-]c3nc(nc1c3[n+](cn1C2OC(C(O)C2O)CO)C)
    N; C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O)
    c3nc(N)nc([S-])c13; C[n+]1cn(c2c1c(nc(n2
    )N)[S-])[C@H]3[C@@H]([C@@H]([C@H](O3)CO)
    O)O; C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)
    [C@H]2O)c3nc(N)nc([S-])c13; C[n+]1cn(c2c
    1c(nc(n2)N)[S-])C3C(C(C(O3)CO)O)O    		 7-METHYL-6-THIO-GUANOSINE
    33806
    MSH    		 0 C7 H16 O2 S InChI=1S/C7H16O2S/c1-4-6-
    7(5-2)10(3,8)9/h7H,4-6H2,
    1-3H3/t7-/m1/s1;
    SSGICEQGDAPIQK-SSDOTTSWSA-N    		 CCCC(CC)S(=O)(=O)C; CCC[C@@H](CC)S(=O)(=
    O)C; CCC[CH](CC)[S](C)(=O)=O; CCC[C@@H](
    CC)[S](C)(=O)=O; (3R)-3-(methylsulfonyl)
    hexane    		 3-METHANESULFONYL-HEXANE
    33807
    MSI
    CHEMBL293034
    DB08213
    ZINC000003870526    		 2 C20 H20 N2 O5 S InChI=1S/C20H20N2O5S/c1-2
    1-18-10-9-16(12-17(18)19(
    23)20(21)24)28(25,26)22-1
    1-5-6-14(22)13-27-15-7-3-
    2-4-8-15/h2-4,7-10,12,14H
    ,5-6,11,13H2,1H3/t14-/m0/
    s1;
    PFAYCUAUBOGVDX-AWEZNQCLSA-N    		 CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC
    [C@H]3COc4ccccc4; CN1C(=O)C(=O)c2cc(ccc1
    2)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4; CN1C
    (=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH]
    3COc4ccccc4; O=S(=O)(c2cc1C(=O)C(=O)N(c1
    cc2)C)N4C(COc3ccccc3)CCC4; CN1c2ccc(cc2C
    (=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4    		 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
    33808
    MSJ
    CHEMBL1234485
    ZINC000058649536    		 6 C17 H23 N3 O5 S InChI=1S/C17H23N3O5S/c1-1
    7(2,19-26(23,24)14-7-4-3-
    5-8-14)10-6-12-25-13-20-1
    1-9-15(21)18-16(20)22/h3-
    5,7-9,11,19H,6,10,12-13H2
    ,1-2H3,(H,18,21,22);
    RMYLCQFHDYJCJN-UHFFFAOYSA-N    		 CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2c
    cccc2; O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C
    =CC(=O)NC2=O; CC(C)(CCCOCN1C=CC(=O)NC1=O
    )N[S](=O)(=O)c2ccccc2    		 N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
    33809
    MSK    		 3 Fe4 S4 InChI=1S/4Fe.4S/q;;;;;;2*
    +1;
    BEJQIPSIAWWLMO-UHFFFAOYSA-N    		 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe]; [Fe][S
    +]1[Fe]2S[Fe]3S[Fe]1[S+]23    		 Broken Fe4S4 cluster
    33810
    MSL
    ZINC000012366795    		 17 C5 H12 N2 O3 S InChI=1S/C5H12N2O3S/c1-11
    (7,10)3-2-4(6)5(8)9/h4,7H
    ,2-3,6H2,1H3,(H,8,9)/t4-,
    11-/m0/s1;
    SXTAYKAGBXMACB-AUIPBDMJSA-N    		 C[S](=N)(=O)CC[CH](N)C(O)=O; O=S(=N)(C)C
    CC(C(=O)O)N; CS(=N)(=O)CCC(C(=O)O)N; C[S
    @](=N)(=O)CC[C@@H](C(=O)O)N; C[S](=N)(=O
    )CC[C@H](N)C(O)=O    		 (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID;
    METHIONINE SULFOXIMINE
    33811
    MSM
    CHEMBL15580    		 3 C2 H6 S InChI=1S/C2H6S/c1-3-2/h1-
    2H3;
    QMMFVYPAHWMCMS-UHFFFAOYSA-N    		 CSC; sulfanediyldimethane (METHYLSULFANYL)METHANE
    33812
    MSN
    CHEMBL9623
    ZINC000006019793    		 2 C6 H13 N O3 S InChI=1S/C6H13NO3S/c1-11-
    6-2(7)3(8)4(9)5(6)10/h2-6
    ,8-10H,7H2,1H3/t2-,3+,4+,
    5+,6+/m0/s1;
    BLOFGONIVNXZME-YDMGZANHSA-N    		 CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N
    ; CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O; CS
    C1C(C(C(C1O)O)O)N; OC1C(O)C(N)C(SC)C1O;
    CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H
    ]1O    		 (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
    33813
    MSO    		 0 C5 H11 N O3 Se InChI=1S/C5H11NO3Se/c1-10
    (9)3-2-4(6)5(7)8/h4H,2-3,
    6H2,1H3,(H,7,8)/t4-,10+/m
    0/s1;
    KGXZPWNBFWCDRF-ZXPFJRLXSA-N    		 C[Se@@](=O)CC[C@@H](C(=O)O)N; C[Se](=O)C
    C[C@H](N)C(O)=O; O=C(O)C(N)CC[Se](=O)C;
    C[Se](=O)CCC(C(=O)O)N; C[Se](=O)CC[CH](N
    )C(O)=O    		 SELENOMETHIONINE SELENOXIDE
    33814
    MSP    		 3 C15 H25 N7 O7 S2 InChI=1S/C15H25N7O7S2/c1-
    30-3-2-7(16)14(25)21-31(2
    6,27)28-4-8-10(23)11(24)1
    5(29-8)22-6-20-9-12(17)18
    -5-19-13(9)22/h5-8,10-11,
    13,15,23-24H,2-4,16-17H2,
    1H3,(H,18,19)(H,21,25)/t7
    -,8+,10+,11+,13?,15+/m0/s
    1;
    SQDXXTAOGLOMRP-VOLIQSIHSA-N    		 CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC
    3=C(NC=NC32)N)O)O)N; CSCC[C@@H](C(=O)NS(
    =O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2
    C=NC3=C(NC=NC32)N)O)O)N; CSCC[C@H](N)C(=
    O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)N2C=NC3=C(N)NC=N[C@H]23; O=C(NS(=O
    )(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O)
    C(N)CCSC; CSCC[CH](N)C(=O)N[S](=O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=
    N[CH]23    		 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
    33815
    MSQ
    CHEMBL29641
    DB02984
    ZINC000002046959    		 1 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-2
    1-15-8-13-14(9-16(15)22-2
    )18-10-19-17(13)20-11-5-4
    -6-12(7-11)23-3/h4-10H,1-
    3H3,(H,18,19,20);
    FUSDVOSGGMBSMK-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC; COc1c
    c2c(cc1OC)ncnc2Nc3cccc(c3)SC; n2c1c(cc(O
    C)c(OC)c1)c(nc2)Nc3cccc(SC)c3    		 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
    33816
    MSR
    CHEMBL275339
    DB08214
    ZINC000000066090    		 9 C9 H8 N2 O InChI=1S/C9H8N2O/c12-9-3-
    1-8(2-4-9)11-6-5-10-7-11/
    h1-7,12H;
    CYKCUAPYWQDIKR-UHFFFAOYSA-N    		 c1cc(ccc1n2ccnc2)O; Oc1ccc(cc1)n2ccnc2;
    n2ccn(c1ccc(O)cc1)c2    		 4-(1H-IMIDAZOL-1-YL)PHENOL
    33817
    MSS    		 18 C10 H12 Mo N5 O7 P S2 InChI=1S/C10H14N5O6PS2.Mo
    .O/c11-10-14-7-4(8(16)15-
    10)12-3-6(24)5(23)2(21-9(
    3)13-7)1-20-22(17,18)19;;
    /h2-3,9,12,23-24H,1H2,(H2
    ,17,18,19)(H4,11,13,14,15
    ,16);;/q;+2;/p-2/t2-,3+,9
    -;;/m1../s1;
    BDXDYZBRBRKVRM-MRZGRPIRSA-L    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C4=C3S[Mo](=O)S4)C(=O)N1; NC1=NC2=C(
    N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4
    =C3S[Mo](=O)S4)C(=O)N1; C(C1C2=C(C3C(O1)
    NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O
    )(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4
    =C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O
    )O; O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4N
    C3C=1S[Mo](=O)SC=12    		 (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
    33818
    MST
    CHEMBL1234490
    DB08215
    ZINC000002008092    		 5 C10 H19 N5 S InChI=1S/C10H19N5S/c1-6-1
    1-7-12-8(15-10(2,3)4)14-9
    (13-7)16-5/h6H2,1-5H3,(H2
    ,11,12,13,14,15);
    IROINLKCQGIITA-UHFFFAOYSA-N    		 CCNc1nc(NC(C)(C)C)nc(SC)n1; S(c1nc(nc(n1
    )NC(C)(C)C)NCC)C; CCNc1nc(nc(n1)SC)NC(C)
    (C)C    		 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
    33819
    MSU
    ZINC000000152993    		 0 C5 H8 O4 InChI=1S/C5H8O4/c1-9-5(8)
    3-2-4(6)7/h2-3H2,1H3,(H,6
    ,7);
    JDRMYOQETPMYQX-UHFFFAOYSA-N    		 COC(=O)CCC(=O)O; COC(=O)CCC(O)=O; O=C(O)
    CCC(=O)OC    		 SUCCINIC ACID MONOMETHYL ESTER
    33820
    MSW    		 8 C13 H20 N O5 P InChI=1S/C13H20NO5P/c1-3-
    9-20(16,17)19-12(10-14-13
    (15)18-2)11-7-5-4-6-8-11/
    h4-8,12H,3,9-10H2,1-2H3,(
    H,14,15)(H,16,17)/t12-/m1
    /s1;
    LJRNVQUHAPUUFK-GFCCVEGCSA-N    		 CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1;
    CCCP(=O)(O)OC(CNC(=O)OC)c1ccccc1; CCC[P]
    (O)(=O)O[CH](CNC(=O)OC)c1ccccc1; CCC[P@]
    (=O)(O)O[C@H](CNC(=O)OC)c1ccccc1    		 [(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
    33821
    MSX
    ZINC000230505756    		 2 C7 H14 O4 S2 InChI=1S/C7H14O4S2/c1-13-
    7-6(10)5(9)4(8)3(2-12)11-
    7/h3-10,12H,2H2,1H3/t3-,4
    -,5+,6+,7-/m1/s1;
    VSIIBZKFQKUEEH-ULQPCXBYSA-N    		 OC1C(O)C(O)C(OC1SC)CS; CS[C@@H]1[C@H]([C
    @H]([C@@H]([C@H](O1)CS)O)O)O; CS[C@H]1O[
    C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O; CSC1C
    (C(C(C(O1)CS)O)O)O; CS[CH]1O[CH](CS)[CH]
    (O)[CH](O)[CH]1O    		 methyl 1,6-dithio-alpha-D-mannopyranoside;
    1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE;
    methyl 1,6-dithio-alpha-D-mannoside;
    methyl 1,6-dithio-D-mannoside;
    methyl 1,6-dithio-mannoside
    33822
    MSY
    CHEMBL2392434
    ZINC000100044408    		 1 C10 H11 N3 O3 S InChI=1S/C10H11N3O3S/c1-7
    -5-10(14)13(12-7)8-3-2-4-
    9(6-8)17(11,15)16/h2-4,6H
    ,5H2,1H3,(H2,11,15,16);
    ASVVGQURNHNITH-UHFFFAOYSA-N    		 CC1=NN(C(=O)C1)c2cccc(c2)S(=O)(=O)N; O=S
    (=O)(c1cccc(c1)N2N=C(CC2=O)C)N; CC1=NN(C
    (=O)C1)c2cccc(c2)[S](N)(=O)=O    		 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
    33823
    MSZ
    CHEMBL4458573
    ZINC000038846716    		 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-/m0/s1;
    DDTQLPXXNHLBAB-ZDUSSCGKSA-N    		 c1cc(cc(c1)O[C@@H](c2ccc(cc2)Cl)C(=O)O)C
    (F)(F)F; OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)
    c2ccc(Cl)cc2; OC(=O)[C@@H](Oc1cccc(c1)C(
    F)(F)F)c2ccc(Cl)cc2; Clc1ccc(cc1)C(Oc2cc
    (ccc2)C(F)(F)F)C(=O)O; c1cc(cc(c1)OC(c2c
    cc(cc2)Cl)C(=O)O)C(F)(F)F    		 (2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
    Metaglidasen (S enantiomer)
    33824
    MT0
    ZINC000000254692    		 2 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c1-6-7-
    4-2-3-5-8(7)9(10)12-11-6/
    h2-5H,1H3;
    IEDBAGGSOLFBBH-UHFFFAOYSA-N    		 Cc1nnc(Cl)c2ccccc12; Cc1c2ccccc2c(nn1)Cl
    ; Clc2nnc(c1c2cccc1)C    		 1-CHLORO-4-METHYLPHTHALAZINE
    33825
    MT1    		 5 C20 H23 N8 O5 InChI=1S/C20H22N8O5/c1-28
    (9-11-8-23-17-15(24-11)16
    (21)26-20(22)27-17)12-4-2
    -10(3-5-12)18(31)25-13(19
    (32)33)6-7-14(29)30/h2-5,
    8,13H,6-7,9H2,1H3,(H,25,3
    1)(H,29,30)(H,32,33)(H4,2
    1,22,23,26,27)/p+1/t13-/m
    0/s1;
    FBOZXECLQNJBKD-ZDUSSCGKSA-O    		 CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3
    )C(=O)NC(CCC(=O)O)C(=O)O; CN(Cc1cnc2[nH+
    ]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O; CN(Cc1cnc2[nH+]c(N)nc(N)c
    2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
    ; O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc
    2)[nH+]c(nc3N)N)CCC(=O)O; CN(Cc1cnc2c(n1
    )c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)N[C@@H](
    CCC(=O)O)C(=O)O    		 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID;
    METHOTREXATE PROTONATED AT N1
    33826
    MT2    		 1 C7 H16 N O2 S InChI=1S/C7H15NO2S/c1-3-1
    1(2)5-4-6(8)7(9)10/h6H,3-
    5,8H2,1-2H3/p+1/t6-,11+/m
    0/s1;
    CHUUUZMZGJUUGS-UPONEAKYSA-O    		 CC[S+](C)CCC(C(=O)O)N; CC[S+](C)CC[CH](N
    )C(O)=O; CC[S@@+](C)CC[C@H](N)C(O)=O; O=
    C(O)C(N)CC[S+](C)CC; CC[S@@+](C)CC[C@@H]
    (C(=O)O)N    		 [(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium;
    S-ethyl-L-Methionine
    33827
    MT3
    CHEMBL461648
    ZINC000020149020    		 2 C29 H24 F N3 O4 InChI=1S/C29H24FN3O4/c1-3
    3-28(13-18-7-5-4-6-8-18)3
    2-17-21(29(33)34)19-9-10-
    25(22(30)14-19)37-24-11-1
    2-31-23-16-27(36-3)26(35-
    2)15-20(23)24/h4-12,14-17
    H,13H2,1-3H3;
    IKPJWGNTDNCFPS-UHFFFAOYSA-N    		 Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C
    (N(C3=O)C)Cc4ccccc4)c5; CN1C(=NC=C(C1=O)
    c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5
    ccccc5; COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(
    Cc5ccccc5)N(C)C4=O)c2cc1OC    		 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
    33828
    MT4
    CHEMBL461831
    ZINC000033969099    		 2 C28 H22 F2 N4 O4 InChI=1S/C28H22F2N4O4/c1-
    34-27(35)20(15-32-28(34)3
    3-18-7-5-17(29)6-8-18)16-
    4-9-24(21(30)12-16)38-23-
    10-11-31-22-14-26(37-3)25
    (36-2)13-19(22)23/h4-15H,
    1-3H3,(H,32,33);
    DUTNABYDBFVZOA-UHFFFAOYSA-N    		 Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C
    (Nc3ccc(F)cc3)N(C4=O)C)c5; COc1cc2nccc(O
    c3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O
    )c2cc1OC; CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c
    3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC    		 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
    33829
    MT5    		 2 C15 H30 N3 O4 InChI=1S/C15H29N3O4/c1-2-
    3-4-5-6-7-8-16-15-17-9-10
    -11(19)12(20)13(21)14(22)
    18(10)15/h10-14,19-22H,2-
    9H2,1H3,(H,16,17)/p+1/t10
    -,11-,12+,13-,14-/m1/s1;
    DGGJYTDCPYQDLL-RKQHYHRCSA-O    		 CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O; C
    CCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H
    ]([C@H]([C@@H]2O)O)O)O; CCCCCCCC[NH+]=C1
    NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H
    ](O)N12; CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[
    CH](O)[CH](O)[CH](O)N12; OC2C1N(C(/NC1)=
    [NH+]\CCCCCCCC)C(O)C(O)C2O    		 N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM
    33830
    MT6
    ZINC000263620866    		 13 C15 H11 N O4 InChI=1S/C15H11NO4/c1-19-
    15(18)10-4-2-3-9(7-10)13-
    8-11-12(20-13)5-6-16-14(1
    1)17/h2-8H,1H3,(H,16,17);
    OVTGPKXYLOQTEQ-UHFFFAOYSA-N    		 c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC; COC
    (=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2; COC(=O
    )c1cccc(c1)c2cc3c(o2)C=CNC3=O    		 methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
    33831
    MT7    		 0 C42 H72 O36 InChI=1S/C42H72O36/c43-1-
    8-15(50)16(51)24(59)37(67
    -8)74-31-10(3-45)69-39(26
    (61)18(31)53)76-33-12(5-4
    7)71-41(28(63)20(33)55)78
    -35-14(7-49)72-42(29(64)2
    2(35)57)77-34-13(6-48)70-
    40(27(62)21(34)56)75-32-1
    1(4-46)68-38(25(60)19(32)
    54)73-30-9(2-44)66-36(65)
    23(58)17(30)52/h8-65H,1-7
    H2/t8-,9-,10-,11-,12-,13-
    ,14-,15-,16+,17-,18-,19-,
    20-,21-,22-,23-,24-,25-,2
    6-,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-/m1/s1;
    BNABBHGYYMZMOA-CAYDELFDSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](
    O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH]
    (O)[CH](O)O[CH]7CO)[CH](O)[CH](O)[CH]1O;
    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[C@
    @H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@
    H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H
    ]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]
    7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)C
    O)CO)CO)CO)O)O)O)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[C@@H]3CO)O[C
    @H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[
    C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O
    [C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)
    O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7
    CO)[C@H](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(
    C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4
    C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C
    6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO
    )O)O)O)O; OC7C(O)C(O)C(OC7OC1C(O)C(O)C(O
    C1CO)OC2C(O)C(O)C(OC2CO)OC6C(OC(OC5C(OC(
    OC4C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC4CO)
    C(O)C5O)CO)C(O)C6O)CO)CO    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
    33832
    MT8
    ZINC000004975480    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-13(
    16)7-8-14-11(15)6-5-9-3-2
    -4-10(13)12(9)14/h2-4,16H
    ,5-8H2,1H3/t13-/m1/s1;
    FHMNDLFMEHZYLO-CYBMUJFWSA-N    		 C[C@]1(CCN2c3c1cccc3CCC2=O)O; C[C@@]1(O)
    CCN2C(=O)CCc3cccc1c23; O=C3N2c1c(cccc1C(
    O)(CC2)C)CC3; C[C]1(O)CCN2C(=O)CCc3cccc1
    c23; CC1(CCN2c3c1cccc3CCC2=O)O    		 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
    33833
    MT9
    CHEMBL489347
    ZINC000008436988    		 0 C25 H43 N O7 InChI=1S/C25H43NO7/c1-9-2
    0-25(6,30)11-10-19(27)14(
    2)12-15(3)22(17(5)23(29)3
    2-20)33-24-21(28)18(26(7)
    8)13-16(4)31-24/h10-11,14
    -18,20-22,24,28,30H,9,12-
    13H2,1-8H3/b11-10+/t14-,1
    5+,16-,17-,18+,20-,21-,22
    +,24+,25+/m1/s1;
    HUKYPYXOBINMND-HYUJHOPRSA-N    		 CC[C@H]1OC(=O)[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@]1(C)O; CC[CH]1OC(=O
    )[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)
    N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O; O
    =C2OC(CC)C(O)(C=CC(=O)C(C)CC(C(OC1OC(CC(
    N(C)C)C1O)C)C2C)C)C; CCC1C(C=CC(=O)C(CC(
    C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C
    )(C)O; CC[C@@H]1[C@@](\C=C\C(=O)[C@@H](C
    [C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@
    @H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O    		 (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    methymycin
    33834
    MTA
    CHEMBL277041
    DB02282
    ZINC000004228245    		 268 C11 H15 N5 O3 S InChI=1S/C11H15N5O3S/c1-2
    0-2-5-7(17)8(18)11(19-5)1
    6-4-15-6-9(12)13-3-14-10(
    6)16/h3-5,7-8,11,17-18H,2
    H2,1H3,(H2,12,13,14)/t5-,
    7-,8-,11-/m1/s1;
    WUUGFSXJNOTRMR-IOSLPCCCSA-N    		 CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CSC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N;
    CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23; CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O    		 5'-DEOXY-5'-METHYLTHIOADENOSINE
    33835
    MTB
    DB08216
    ZINC000038187964    		 2 C17 H18 N2 O3 InChI=1S/C17H18N2O3/c1-17
    (2,3)13-10-11(8-9-15(13)2
    0)18-19-14-7-5-4-6-12(14)
    16(21)22/h4-10,20H,1-3H3,
    (H,21,22)/b19-18+;
    RLAQYNIYEMUFPA-VHEBQXMUSA-N    		 CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(=O)O; CC
    (C)(C)c1cc(ccc1O)/N=N/c2ccccc2C(=O)O; CC
    (C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O; O=C(
    O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C    		 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    33836
    MTC    		 1 C18 H17 N O4 S3 InChI=1S/C18H17NO4S3/c1-2
    3-17(21)19-16-13-8-6-4-3-
    5-7-10-18(22,12-15(16)20)
    14(13)9-11-25-26-24-2/h3,
    5,9,22H,8,11-12H2,1-2H3,(
    H,19,21)/b5-3-,14-9+/t18-
    /m0/s1;
    PNQXYYVQKWQRKL-LUWMVQLVSA-N    		 COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\
    C2=C\CSSSC; COC(=O)NC1=C2CC#CC=CC#C[C](O
    )(CC1=O)C2=CCSSSC; COC(=O)NC1=C\2CC#C\C=
    C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O; COC(=O)
    NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O; O=
    C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)
    CC2=O    		 [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER
    33837
    MTD
    DB01918    		 2 C3 H5 O2 Te InChI=1S/C3H6O2Te/c1-6-2-
    3(4)5/h2H2,1H3,(H,4,5)/p-
    1;
    OKJWQADPGUWQAJ-UHFFFAOYSA-M    		 C[Te]CC([O-])=O; [O-]C(=O)C[Te]C; C[Te]C
    C(=O)[O-]    		 [METHYLTELLURO]ACETATE
    33838
    MTE    		 0 C10 H14 N5 O6 P S2 InChI=1S/C10H14N5O6PS2/c1
    1-10-14-7-4(8(16)15-10)12
    -3-6(24)5(23)2(21-9(3)13-
    7)1-20-22(17,18)19/h2-3,9
    ,12,23-24H,1H2,(H2,17,18,
    19)(H4,11,13,14,15,16)/t2
    -,3+,9-/m1/s1;
    HPEUEJRPDGMIMY-IFQPEPLCSA-N    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C(=C3S)S)C(=O)N1; O=P(O)(O)OCC2OC3NC
    =1N=C(NC(=O)C=1NC3C(S)=C2S)N; C(C1C(=C(C
    2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(
    O)O; C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C
    (N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O; NC1=NC
    2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=
    O)C(=C3S)S)C(=O)N1    		 PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER
    33839
    MTF    		 0 C2 H5 N S InChI=1S/C2H5NS/c1-3-2-4/
    h2H,1H3,(H,3,4);
    YGQNFDNQDVKVAW-UHFFFAOYSA-N    		 CNC=S; S=CNC N-METHYLTHIOFORMAMIDE
    33840
    MTG
    DB03517    		 10 C3 H5 O2 S InChI=1S/C3H6O2S/c1-6-2-3
    (4)5/h2H2,1H3,(H,4,5)/p-1;
    HGTBAIVLETUVCG-UHFFFAOYSA-M    		 CSCC(=O)[O-]; [O-]C(=O)CSC; CSCC([O-])=O [METHYLTHIO]ACETATE
    33841
    MTH
    CHEMBL551561
    DB02933
    ZINC000005141416    		 6 C12 H16 N4 O3 S InChI=1S/C12H16N4O3S/c1-2
    0-4-7-8(17)9(18)12(19-7)1
    6-3-2-6-10(13)14-5-15-11(
    6)16/h2-3,5,7-9,12,17-18H
    ,4H2,1H3,(H2,13,14,15)/t7
    -,8-,9-,12-/m1/s1;
    WBPLMFVTQMIPLW-MFYTUXHUSA-N    		 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2
    ncnc3N)O)O; CSC[CH]1O[CH]([CH](O)[CH]1O)
    n2ccc3c(N)ncnc23; CSC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2ccc3c(N)ncnc23; S(C)CC3OC(n
    2ccc1c(ncnc12)N)C(O)C3O; CSCC1C(C(C(O1)n
    2ccc3c2ncnc3N)O)O    		 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
    33842
    MTI
    DB03881    		 9 C12 H17 N4 O3 S InChI=1S/C12H16N4O3S/c1-2
    0-3-6-10(17)11(18)8(16-6)
    5-2-13-9-7(5)14-4-15-12(9
    )19/h2,4,6,8,10-11,13,16-
    18H,3H2,1H3,(H,14,15,19)/
    p+1/t6-,8+,10-,11+/m1/s1;
    CEGIKIXYDFDYDN-RXDXJJGDSA-O    		 CSCC1C(C(C([NH2+]1)c2c[nH]c3c2N=CNC3=O)O
    )O; O=C1c2c(N=CN1)c(cn2)C3[NH2+]C(CSC)C(
    O)C3O; CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2
    +]1)c2c[nH]c3c2N=CNC3=O)O)O; CSC[C@H]1[N
    H2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O
    )NC=Nc23; CSC[CH]1[NH2+][CH]([CH](O)[CH]
    1O)c2c[nH]c3C(=O)NC=Nc23    		 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM;
    (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL;
    MT-IMMUCILLIN-H;
    MT-IMMH
    33843
    MTJ
    ZINC000002391141    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-12-
    10(11(13)14)7-8-3-5-9(15-
    2)6-4-8/h3-6,10,12H,7H2,1
    -2H3,(H,13,14)/t10-/m0/s1;
    QESMMBKGCOSBNL-JTQLQIEISA-N    		 CN[CH](Cc1ccc(OC)cc1)C(O)=O; CN[C@@H](Cc
    1ccc(OC)cc1)C(O)=O; O=C(O)C(NC)Cc1ccc(OC
    )cc1; CNC(Cc1ccc(cc1)OC)C(=O)O; CN[C@@H]
    (Cc1ccc(cc1)OC)C(=O)O    		 N,O-DIMETHYL-L-TYROSINE
    33844
    MTK
    CHEMBL787
    DB00471
    ZINC000003831151    		 1 C35 H36 Cl N O3 S InChI=1S/C35H36ClNO3S/c1-
    34(2,40)30-9-4-3-7-25(30)
    13-17-32(41-23-35(18-19-3
    5)22-33(38)39)27-8-5-6-24
    (20-27)10-15-29-16-12-26-
    11-14-28(36)21-31(26)37-2
    9/h3-12,14-16,20-21,32,40
    H,13,17-19,22-23H2,1-2H3,
    (H,38,39)/b15-10+/t32-/m1
    /s1;
    UCHDWCPVSPXUMX-TZIWLTJVSA-N    		 CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=
    O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3; CC(
    C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc
    4n3)Cl)SCC5(CC5)CC(=O)O)O; CC(C)(c1ccccc
    1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)
    Cl)SCC5(CC5)CC(=O)O)O; CC(C)(O)c1ccccc1C
    C[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5c
    cc(Cl)cc5n4)c3    		 MONTELUKAST;
    2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl] cyclopropyl]ethanoic acid
    33845
    MTL
    CHEMBL689
    DB00742
    ZINC000002041302    		 29 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4-,5-,6-/m1/s
    1;
    FBPFZTCFMRRESA-KVTDHHQDSA-N    		 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O
    ; OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO    		 D-MANNITOL
    33846
    MTM    		 11 C12 H19 N5 O2 S InChI=1S/C12H19N5O2S/c1-2
    0-3-6-10(18)11(19)8(17-6)
    5-2-14-9-7(5)15-4-16-12(9
    )13/h2,4,6,8,10-12,14,17-
    19H,3,13H2,1H3,(H,15,16)/
    t6-,8+,10-,11+,12?/m1/s1;
    YLCQGEBEQIBOOJ-BOFBLULFSA-N    		 CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]
    c3[C@H](N)NC=Nc23; CSC[CH]1N[CH]([CH](O)
    [CH]1O)c2c[nH]c3[CH](N)NC=Nc23; CSC[C@@H
    ]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC
    3N)O)O; CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N
    )O)O; OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC    		 (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL;
    (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
    33847
    MTN
    DB08217
    ZINC000002569540    		 65 C10 H18 N O3 S2 InChI=1S/C10H19NO3S2/c1-9
    (2)6-8(7-15-16(5,13)14)10
    (3,4)11(9)12/h6,12H,7H2,1
    -5H3;
    MXZPGYFBZHBAQM-UHFFFAOYSA-N    		 CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]; C
    C1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C; ON1C
    (C=C(CSS(=O)(=O)C)C1(C)C)(C)C    		 S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
    MTSL
    33848
    MTO
    CHEMBL1098659
    DB09145    		 0 H2 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O BOUND WATER
    33849
    MTP
    CHEMBL388931
    DB02896
    ZINC000000519128    		 10 C11 H14 N4 O4 S InChI=1S/C11H14N4O4S/c1-2
    0-10-6-9(12-3-13-10)15(4-
    14-6)11-8(18)7(17)5(2-16)
    19-11/h3-5,7-8,11,16-18H,
    2H2,1H3/t5-,7-,8-,11-/m1/
    s1;
    ZDRFDHHANOYUTE-IOSLPCCCSA-N    		 CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[C
    H]3O; n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
    ; CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O; CSc1c2c(ncn1)n(cn2)C3C
    (C(C(O3)CO)O)O; CSc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O    		 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
    9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
    33850
    MTQ    		 6 C10 H8 Mo N5 O8 P S2 InChI=1S/C10H10N5O6PS2.Mo
    .2O/c11-10-14-7-4(8(16)15
    -10)12-3-6(24)5(23)2(21-9
    (3)13-7)1-20-22(17,18)19;
    ;;/h9,23-24H,1H2,(H2,17,1
    8,19)(H3,11,13,14,15,16);
    ;;/q;+2;;/p-2/t9-;;;/m1..
    ./s1;
    IXNYCVJPVGNGQC-NRYJBHHQSA-L    		 C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S
    [Mo](=O)(=O)S2)OP(=O)(O)O; O=C2N=C(N=C3N
    C4OC(=C1S[Mo](=O)(=O)SC1=C4N=C23)COP(=O)
    (O)O)N; C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC
    (=O)C4=N3)N)S[Mo](=O)(=O)S2)OP(=O)(O)O;
    NC1=NC(=O)C2=NC3=C4S[Mo](=O)(=O)SC4=C(CO
    [P](O)(O)=O)O[C@H]3NC2=N1; NC1=NC(=O)C2=
    NC3=C4S[Mo](=O)(=O)SC4=C(CO[P](O)(O)=O)O
    [CH]3NC2=N1    		 (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI)
    33851
    MTR
    DB04060
    ZINC000012504117    		 0 C11 H16 N O7 P InChI=1S/C11H16NO7P/c1-6-
    2-7(4-12-11(6)14)9-3-8(13
    )10(19-9)5-18-20(15,16)17
    /h2,4,8-10,13H,3,5H2,1H3,
    (H,12,14)(H2,15,16,17)/t8
    -,9+,10+/m0/s1;
    MUWYCJQCZPFLFI-IVZWLZJFSA-N    		 CC1=CC(=CNC1=O)[CH]2C[CH](O)[CH](CO[P](O
    )(O)=O)O2; CC1=CC(=CNC1=O)C2CC(C(O2)COP(
    =O)(O)O)O; CC1=CC(=CNC1=O)[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; O=P(OCC2OC(C=1C=
    C(C(=O)NC=1)C)CC2O)(O)O; CC1=CC(=CNC1=O)
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2    		 (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-RIBOFURANOSE-5-MONOPHOSPHATE
    33852
    MTS
    CHEMBL273822
    DB04081
    ZINC000003870400    		 1 C9 H14 N2 O4 S3 InChI=1S/C9H14N2O4S3/c1-5
    -3-7(11-2)6-4-8(18(10,14)
    15)16-9(6)17(5,12)13/h4-5
    ,7,11H,3H2,1-2H3,(H2,10,1
    4,15)/t5-,7-/m0/s1;
    PYXFWOIZPYXNRU-FSPLSTOPSA-N    		 O=S(=O)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N;
    CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](
    N)(=O)=O; CN[C@H]1C[C@H](C)[S](=O)(=O)c2
    sc(cc12)[S](N)(=O)=O; C[C@H]1C[C@@H](c2c
    c(sc2S1(=O)=O)S(=O)(=O)N)NC; CC1CC(c2cc(
    sc2S1(=O)=O)S(=O)(=O)N)NC    		 (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
    33853
    MTT    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    5-9(29)10(30)15(35)22(40-
    5)44-19-7(3-27)42-24(17(3
    7)12(19)32)45-20-8(4-28)4
    1-23(16(36)13(20)33)43-18
    -6(2-26)39-21(38)14(34)11
    (18)31/h5-38H,1-4H2/t5-,6
    -,7-,8-,9-,10+,11-,12-,13
    -,14-,15-,16-,17-,18-,19-
    ,20-,21+,22-,23-,24-/m1/s
    1;
    LUEWUZLMQUOBSB-ZLBHSGTGSA-N    		 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O
    )O; 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
    [C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)
    CO)CO)CO)O)O)O)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[C@@H]3CO)O[C@H
    ]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[
    C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O
    [CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[
    CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)
    [CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH
    ]1O    		 MALTOTETRAOSE
    33854
    MTU
    ZINC000058650394    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-12-1-4-8(14-10)15(3-13
    -4)9-7(17)6(16)5(22-9)2-2
    1-23(18,19)20/h1,3,5-7,9,
    16-17H,2H2,(H2,11,12,14)(
    H2,18,19,20)/t5-,6-,7-,9-
    /m1/s1;
    ZBZOSANSUPOJNF-JXOAFFINSA-N    		 O=P(O)(O)OCC3OC(n2cnc1cnc(nc12)N)C(O)C3O
    ; c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O; Nc1ncc2ncn([
    C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]3O)c2n1; Nc1ncc2ncn([CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O)c2n1; c1c2c(nc(n1)N)
    n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O    		 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE
    33855
    MTV    		 3 C10 H9 Mo N5 O8 P S2 InChI=1S/C10H10N5O6PS2.Mo
    .H2O.O/c11-10-14-7-4(8(16
    )15-10)12-3-6(24)5(23)2(2
    1-9(3)13-7)1-20-22(17,18)
    19;;;/h9,23-24H,1H2,(H2,1
    7,18,19)(H3,11,13,14,15,1
    6);;1H2;/q;+2;;/p-3/t9-;;
    ;/m1.../s1;
    LHAIYTXZRHTNKS-NRYJBHHQSA-K    		 C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N
    3)N)S[Mo@-](=O)(S2)O)OP(=O)(O)O; NC1=NC(
    =O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(
    O)=O)O[CH]3NC2=N1; NC1=NC(=O)C2=NC3=C4S[
    Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC
    2=N1; O=C2N=C(N=C3NC4OC(=C1S[Mo-](=O)(SC
    1=C4N=C23)O)COP(=O)(O)O)N; C(C1=C2C(=C3C
    (O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo-](=O)(S2)
    O)OP(=O)(O)O    		 (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)
    33856
    MTW
    DB08218
    ZINC000103550302    		 3 C19 H15 N7 O2 InChI=1S/C19H15N7O2/c27-2
    6(28)17-6-2-5-16(10-17)23
    -19-21-8-7-18(24-19)15-4-
    1-3-14(9-15)11-25-13-20-1
    2-22-25/h1-6,8-10,12-13H,
    7,11H2/b23-19-;
    PLQVWKCQWFFUFJ-NMWGTECJSA-N    		 [O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(
    ccc2)Cn3ncnc3)c4; c1cc(cc(c1)C2=N/C(=N\c
    3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4; c
    1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-]
    )N=CC2)Cn4cncn4; [O-][N+](=O)c1cccc(c1)N
    =C2N=CCC(=N2)c3cccc(Cn4cncn4)c3    		 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
    33857
    MTX
    CHEMBL34259
    DB00563
    ZINC000001529323    		 228 C20 H22 N8 O5 InChI=1S/C20H22N8O5/c1-28
    (9-11-8-23-17-15(24-11)16
    (21)26-20(22)27-17)12-4-2
    -10(3-5-12)18(31)25-13(19
    (32)33)6-7-14(29)30/h2-5,
    8,13H,6-7,9H2,1H3,(H,25,3
    1)(H,29,30)(H,32,33)(H4,2
    1,22,23,26,27)/t13-/m0/s1;
    FBOZXECLQNJBKD-ZDUSSCGKSA-N    		 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)
    N[CH](CCC(O)=O)C(O)=O; CN(Cc1cnc2nc(N)nc
    (N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)
    C(O)=O; CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc
    (cc3)C(=O)NC(CCC(=O)O)C(=O)O; O=C(O)C(NC
    (=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)
    CCC(=O)O; CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3c
    cc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O    		 METHOTREXATE
    33858
    MTY
    CHEMBL1232501
    DB03552
    ZINC000000392006    		 3 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(9
    (12)13)5-6-2-1-3-7(11)4-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m0/s1;
    JZKXXXDKRQWDET-QMMMGPOBSA-N    		 N[CH](Cc1cccc(O)c1)C(O)=O; c1cc(cc(c1)O)
    C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1cc(O)ccc1
    ; c1cc(cc(c1)O)CC(C(=O)O)N; N[C@@H](Cc1c
    ccc(O)c1)C(O)=O    		 META-TYROSINE
    33859
    MTZ
    ZINC000103550310    		 2 C18 H20 N6 O S InChI=1S/C18H20N6OS/c1-12
    -16(26-17(19)21-12)15-6-7
    -20-18(23-15)22-13-2-4-14
    (5-3-13)24-8-10-25-11-9-2
    4/h2-5,7H,6,8-11H2,1H3,(H
    2,19,21)/b22-18-;
    RPSZSAKYXPWBRR-PYCFMQQDSA-N    		 N\2=C(c1sc(nc1C)N)CC=NC/2=N\c4ccc(N3CCOC
    C3)cc4; Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N
    4CCOCC4)N=CC2; Cc1nc(N)sc1C2=NC(N=CC2)=N
    c3ccc(cc3)N4CCOCC4    		 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
    33860
    MU0
    CHEMBL245221
    ZINC000024909912    		 2 C37 H45 N5 O6 InChI=1S/C37H45N5O6/c1-25
    (2)33(41-20-12-19-38-36(4
    1)46)35(45)39-28(21-26-13
    -6-3-7-14-26)23-31(43)30(
    22-27-15-8-4-9-16-27)40-3
    4(44)32-24-42(37(47)48-32
    )29-17-10-5-11-18-29/h3-1
    1,13-18,25,28,30-33,43H,1
    2,19-24H2,1-2H3,(H,38,46)
    (H,39,45)(H,40,44)/t28-,3
    0-,31-,32-,33-/m0/s1;
    YTEURAFEAFHROU-FLIXOAOSSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)
    NC(=O)C3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O
    ; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C
    @@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=
    O)O3)c4ccccc4)O)N5CCCNC5=O; CC(C)[CH](N1
    CCCNC1=O)C(=O)N[CH](C[CH](O)[CH](Cc2cccc
    c2)NC(=O)[CH]3CN(C(=O)O3)c4ccccc4)Cc5ccc
    cc5; O=C5OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(
    =O)C(N2C(=O)NCCC2)C(C)C)Cc3ccccc3)CN5c4c
    cccc4; CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H]
    (C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3C
    N(C(=O)O3)c4ccccc4)Cc5ccccc5    		 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    33861
    MU1
    CHEMBL388901
    ZINC000024909856    		 2 C37 H44 N4 O7 InChI=1S/C37H44N4O7/c1-23
    (2)34(38-25(4)43)36(46)39
    -29(18-26-12-7-5-8-13-26)
    21-32(44)31(19-27-14-9-6-
    10-15-27)40-35(45)33-22-4
    1(37(47)48-33)30-17-11-16
    -28(20-30)24(3)42/h5-17,2
    0,23,29,31-34,44H,18-19,2
    1-22H2,1-4H3,(H,38,43)(H,
    39,46)(H,40,45)/t29-,31-,
    32-,33-,34-/m0/s1;
    CZPLKLADANMGQQ-JUZBSFEJSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@
    H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)
    O3)c4cccc(c4)C(=O)C)O)NC(=O)C; O=C4OC(C(
    =O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)C)C
    (C)C)Cc2ccccc2)CN4c3cccc(C(=O)C)c3; CC(C
    )[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H
    ](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cc
    cc(c3)C(C)=O)Cc4ccccc4; CC(C)C(C(=O)NC(C
    c1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)
    O3)c4cccc(c4)C(=O)C)O)NC(=O)C; CC(C)[CH]
    (NC(C)=O)C(=O)N[CH](C[CH](O)[CH](Cc1cccc
    c1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=
    O)Cc4ccccc4    		 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE
    33862
    MU2    		 0 C19 H32 N4 O11 InChI=1S/C19H32N4O11/c1-7
    (16(28)23-10(18(30)31)4-5
    -12(20)26)21-17(29)8(2)33
    -15-13(22-9(3)25)19(32)34
    -11(6-24)14(15)27/h7-8,10
    -11,13-15,19,24,27,32H,4-
    6H2,1-3H3,(H2,20,26)(H,21
    ,29)(H,22,25)(H,23,28)(H,
    30,31)/t7-,8+,10+,11+,13+
    ,14+,15+,19-/m0/s1;
    SNTUQIQTAZQYIG-PUFOHHGRSA-N    		 CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)OC1
    C(C(OC(C1O)CO)O)NC(=O)C; O=C(O)C(NC(=O)C
    (NC(=O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)
    CCC(=O)N; C[CH](NC(=O)[CH](C)O[CH]1[CH](
    O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH
    ](CCC(N)=O)C(O)=O; C[C@H](NC(=O)[C@@H](C
    )O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H
    ]1NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(O)=O; C
    [C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)O)NC(=O
    )[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C
    @H]1O)CO)O)NC(=O)C    		 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE
    33863
    MU3    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c20-1
    4(17-15-18-16-9-19(15)10-
    5-6-10)12-7-8-21-13-4-2-1
    -3-11(12)13/h1-4,9-10,12H
    ,5-8H2,(H,17,18,20)/t12-/
    m1/s1;
    BMUGFKLSYMKHTP-GFCCVEGCSA-N    		 O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34; c
    1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
    ; O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21; O=C(
    Nc1nncn1C2CC2)[CH]3CCOc4ccccc34; c1ccc2c
    (c1)C(CCO2)C(=O)Nc3nncn3C4CC4    		 (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33864
    MU4    		 3 C27 H54 N3 O8 P InChI=1S/C27H54N3O8P/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-23(31)28-20-21-
    29-24(32)18-19-30-26(34)2
    5(33)27(2,3)22-38-39(35,3
    6)37/h25,33H,4-22H2,1-3H3
    ,(H,28,31)(H,29,32)(H,30,
    34)(H2,35,36,37)/t25-/m0/
    s1;
    KCTLTWRYJGTZMN-VWLOTQADSA-N    		 CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH
    ](O)C(C)(C)CO[P](O)(O)=O; CCCCCCCCCCCCCC
    CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
    [P](O)(O)=O; CCCCCCCCCCCCCCCC(=O)NCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; O
    P(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCC
    CCCCCCC)=O)C)(=O)O; CCCCCCCCCCCCCCCC(=O)
    NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O    		 N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    33865
    MU5    		 2 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c26-1
    9(23-16-12-14-6-2-3-7-15(
    14)13-16)17-18(22-9-8-21-
    17)24-20(27)25-10-4-1-5-1
    1-25/h2-3,6-9,16H,1,4-5,1
    0-13H2,(H,23,26)(H,22,24,
    27);
    AOICKOCLMIPLFS-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCCCC4; O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C
    2)N4CCCCC4    		 ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
    33866
    MU6
    CHEMBL3360549
    ZINC000000337821    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,3(
    6)7)4(8)9/h1-2H3,(H,6,7)(
    H,8,9);
    OREAFAJWWJHCOT-UHFFFAOYSA-N    		 CC(C)(C(O)=O)C(O)=O; O=C(O)C(C)(C)C(=O)O
    ; CC(C)(C(=O)O)C(=O)O    		 dimethylpropanedioic acid
    33867
    MU7
    ZINC000009428197    		 1 C20 H19 I N2 O4 InChI=1S/C20H19IN2O4/c1-2
    6-16-7-8-17(27-2)18-14(16
    )11-12(19(24)23-18)9-10-2
    2-20(25)13-5-3-4-6-15(13)
    21/h3-8,11H,9-10H2,1-2H3,
    (H,22,25)(H,23,24);
    RJARQBKOBDUFBP-UHFFFAOYSA-N    		 COc1ccc(c2c1C=C(C(=O)N2)CCNC(=O)c3ccccc3
    I)OC; COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I
    )C(=O)Nc12; Ic1ccccc1C(NCCC3=Cc2c(ccc(c2
    NC3=O)OC)OC)=O    		 N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide
    33868
    MU8    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c27
    -19-7-4-8-20(13-19)29-25(
    31)23-11-18(16-5-2-1-3-6-
    16)14-30(23)26(32)17-9-10
    -21-22(28)15-33-24(21)12-
    17/h1-10,12-13,18,22-23H,
    11,14-15,28H2,(H,29,31)/t
    18-,22+,23-/m0/s1;
    WXCDYJQWHUGJRV-NMNUPHIUSA-N    		 c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c
    (c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl; N[C@@H
    ]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O
    )Nc4cccc(Cl)c4)c5ccccc5; N[CH]1COc2cc(cc
    c12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c
    4)c5ccccc5; c1ccc(cc1)C2CC(N(C2)C(=O)c3c
    cc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl    		 (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
    33869
    MU9    		 1 C21 H27 Cl2 F2 N3 O2 InChI=1S/C21H27Cl2F2N3O2/
    c22-13-18(29)26-14-15-5-1
    1-28(12-6-15)19(30)20(7-9
    -21(24,25)10-8-20)27-17-3
    -1-16(23)2-4-17/h1-4,15,2
    7H,5-14H2,(H,26,29);
    AOPFDRODIHTGFS-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3
    )CNC(=O)CCl)Cl; FC1(F)CCC(CC1)(Nc2ccc(Cl
    )cc2)C(=O)N3CCC(CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    33870
    MUA
    CHEMBL34921
    DB03293
    ZINC000002584391    		 13 C6 H6 N4 O3 InChI=1S/C6H6N4O3/c1-10-3
    -2(7-6(10)13)4(11)9-5(12)
    8-3/h1H3,(H,7,13)(H2,8,9,
    11,12);
    XJEJWDFDVPDMAS-UHFFFAOYSA-N    		 CN1C2=C(C(=O)NC(=O)N2)NC1=O; CN1C(=O)NC2
    =C1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1)N(C(=O
    )N2)C    		 9-METHYL URIC ACID
    33871
    MUB
    CHEMBL1234516
    ZINC000003861769    		 14 C11 H19 N O8 InChI=1S/C11H19NO8/c1-4(1
    0(16)17)19-9-7(12-5(2)14)
    11(18)20-6(3-13)8(9)15/h4
    ,6-9,11,13,15,18H,3H2,1-2
    H3,(H,12,14)(H,16,17)/t4-
    ,6-,7-,8-,9-,11+/m1/s1;
    MNLRQHMNZILYPY-MDMHTWEWSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1
    NC(C)=O)C(O)=O; O=C(O)C(OC1C(O)C(OC(O)C1
    NC(=O)C)CO)C; CC(C(=O)O)OC1C(C(OC(C1O)CO
    )O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O)[C@@H
    ](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O; C[C
    @H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([
    C@H]1O)CO)O)NC(=O)C    		 N-acetyl-alpha-muramic acid;
    N-acetyl-muramic acid;
    N-ACETYLMURAMIC ACID
    33872
    MUC    		 10 C6 H6 O4 InChI=1S/C6H6O4/c7-5(8)3-
    4-1-2-6(9)10-4/h1-2,4H,3H
    2,(H,7,8)/t4-/m1/s1;
    HPEKPJGPWNSAAV-SCSAIBSYSA-N    		 C1=CC(=O)OC1CC(=O)O; C1=CC(=O)O[C@H]1CC(
    =O)O; OC(=O)C[C@@H]1OC(=O)C=C1; O=C(O)CC
    1OC(=O)C=C1; OC(=O)C[CH]1OC(=O)C=C1    		 [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
    muconolactone
    33873
    MUD
    ZINC000039112200    		 1 C10 H16 N2 O7 S InChI=1S/C10H16N2O7S/c1-2
    0-4-6(9(17)18)12-10(19)11
    -5(8(15)16)2-3-7(13)14/h5
    -6H,2-4H2,1H3,(H,13,14)(H
    ,15,16)(H,17,18)(H2,11,12
    ,19)/t5-,6-/m0/s1;
    AUSWZMPQDDVDBG-WDSKDSINSA-N    		 CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O; CS
    C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(
    =O)O; O=C(O)C(NC(=O)NC(C(=O)O)CCC(=O)O)C
    SC; CSC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)
    C(O)=O; CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)
    C(O)=O)C(O)=O    		 N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid
    33874
    MUE
    CHEMBL1427894
    ZINC000000406428    		 5 C10 H9 N O2 S InChI=1S/C10H9NO2S/c11-14
    (12,13)10-6-5-8-3-1-2-4-9
    (8)7-10/h1-7H,(H2,11,12,1
    3);
    SWBLLSQMOMPTMC-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc2ccccc2c1; c1ccc2cc(ccc
    2c1)S(=O)(=O)N    		 naphthalene-2-sulfonamide
    33875
    MUF
    DB08220
    ZINC000003803450    		 2 C27 H32 O4 InChI=1S/C27H32O4/c1-26-1
    3-11-17(25(30)31)15-18(26
    )5-8-20-21-9-10-23(27(21,
    2)14-12-22(20)26)24(29)16
    -3-6-19(28)7-4-16/h3-7,15
    ,20-23,28H,8-14H2,1-2H3,(
    H,30,31)/t20-,21-,22-,23+
    ,26-,27-/m0/s1;
    RPNNXCYIESWDSC-JRZBRKEGSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C
    )C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5
    ; O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O
    )cc1)CCC23)C)C4(C)CC5; CC12CCC3C(C1CCC2C
    (=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C
    ; C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C
    (=O)c4ccc(cc4)O)CC=C5[C@@]3(CCC(=C5)C(=O
    )O)C; C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34
    C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5    		 (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
    33876
    MUG
    DB02639
    ZINC000004282201    		 4 C16 H18 O8 InChI=1S/C16H18O8/c1-7-4-
    12(18)23-10-5-8(2-3-9(7)1
    0)22-16-15(21)14(20)13(19
    )11(6-17)24-16/h2-5,11,13
    -17,19-21H,6H2,1H3/t11-,1
    3-,14+,15-,16+/m1/s1;
    YUDPTGPSBJVHCN-JZYAIQKZSA-N    		 CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[C
    H](O)[CH]3O)ccc12; O=C2Oc3cc(OC1OC(C(O)C
    (O)C1O)CO)ccc3C(=C2)C; CC1=CC(=O)Oc2cc(O
    [C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
    )ccc12; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C
    (O3)CO)O)O)O; CC1=CC(=O)Oc2c1ccc(c2)O[C@
    @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)
    O    		 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
    33877
    MUH
    CHEMBL245549
    DB08221
    ZINC000008582034    		 1 C24 H18 F3 N5 O InChI=1S/C24H18F3N5O/c1-1
    5-7-8-18(31-23(33)16-4-2-
    5-17(12-16)24(25,26)27)13
    -21(15)32-22-19(6-3-10-29
    -22)20-9-11-28-14-30-20/h
    2-14H,1H3,(H,29,32)(H,31,
    33);
    NESXBRNDMQUVNG-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3
    ncccc3c4ncncc4; Cc1ccc(cc1Nc2c(cccn2)c3c
    cncn3)NC(=O)c4cccc(c4)C(F)(F)F; Cc1ccc(N
    C(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4cc
    ncn4    		 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
    33878
    MUI
    CHEMBL219748
    ZINC000024832394    		 2 C33 H39 N3 O8 S InChI=1S/C33H39N3O8S/c1-2
    2(2)19-35(45(41,42)28-16-
    14-27(43-4)15-17-28)20-30
    (38)29(18-24-8-6-5-7-9-24
    )34-32(39)31-21-36(33(40)
    44-31)26-12-10-25(11-13-2
    6)23(3)37/h5-17,22,29-31,
    38H,18-21H2,1-4H3,(H,34,3
    9)/t29-,30+,31-/m0/s1;
    BUJKGFQFFGUYEM-YPKYBTACSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4c
    cc(cc4)C(C)=O; CC(C)CN(CC(C(Cc1ccccc1)NC
    (=O)C2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O
    )(=O)c4ccc(cc4)OC; CC(C)C[N@@](C[C@H]([C
    @H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3
    ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](
    O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O
    3)c4ccc(cc4)C(C)=O; O=C4OC(C(=O)NC(Cc1cc
    ccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2
    )CN4c3ccc(C(=O)C)cc3    		 (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    33879
    MUJ
    CHEMBL261849
    ZINC000013985942    		 1 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-25
    -16-6-3-13(4-7-16)12-27-1
    7-8-5-14(10-18(17)26-2)9-
    15-11-23-20(22)24-19(15)2
    1/h3-8,10-11H,9,12H2,1-2H
    3,(H4,21,22,23,24);
    MYQAUKPBNJWPIE-UHFFFAOYSA-N    		 COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N;
    COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
    ; n1c(N)c(cnc1N)Cc3ccc(OCc2ccc(OC)cc2)c(
    OC)c3    		 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine
    33880
    MUK
    CHEMBL540677
    ZINC000000967734    		 2 C12 H13 N3 InChI=1S/C12H13N3/c1-9-8-
    10(2)14-12(13-9)15-11-6-4
    -3-5-7-11/h3-8H,1-2H3,(H,
    13,14,15);
    ZLIBICFPKPWGIZ-UHFFFAOYSA-N    		 Cc1cc(nc(n1)Nc2ccccc2)C; Cc1cc(C)nc(Nc2c
    cccc2)n1    		 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
    33881
    MUL
    CHEMBL1234521
    DB11468
    ZINC000004217557    		 0 C28 H47 N O4 S InChI=1S/C28H47NO4S/c1-8-
    26(6)17-22(33-23(31)18-34
    -16-15-29(9-2)10-3)27(7)1
    9(4)11-13-28(20(5)25(26)3
    2)14-12-21(30)24(27)28/h8
    ,19-20,22,24-25,32H,1,9-1
    8H2,2-7H3/t19-,20+,22-,24
    +,25+,26-,27+,28+/m1/s1;
    UURAUHCOJAIIRQ-QGLSALSOSA-N    		 O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN(
    CC)CC)C(C(CC1)C)(C)C23)C; CCN(CC)CCSCC(=
    O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[
    C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C
    =C; CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=
    C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@
    ]1(C)[C@@H]2C(=O)CC3; CCN(CC)CCSCC(=O)OC
    1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)
    C=C; CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[
    CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C
    (=O)CC3    		 TIAMULIN;
    (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
    33882
    MUM    		 0 C10 H17 N2 O8 P InChI=1S/C10H17N2O8P/c1-4
    -2-12(10(16)11-8(4)15)9-7
    (14)6(13)5(20-9)3-19-21(1
    7)18/h4-7,9,13-14,17-18H,
    2-3H2,1H3,(H,11,15,16)/t4
    -,5-,6-,7-,9-/m1/s1;
    DIQYSSQJRBHEDN-DMKSXPFUSA-N    		 C[CH]1CN([CH]2O[CH](COP(O)O)[CH](O)[CH]2
    O)C(=O)NC1=O; C[C@@H]1CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(O)O)O)O; C[
    C@@H]1CN([C@@H]2O[C@H](COP(O)O)[C@@H](O)
    [C@H]2O)C(=O)NC1=O; CC1CN(C(=O)NC1=O)C2C
    (C(C(O2)COP(O)O)O)O; C1(C(NC(N(C1)C2OC(C
    (O)C2O)COP(O)O)=O)=O)C    		 5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine
    33883
    MUN    		 15 C14 H26 O4 InChI=1S/C14H26O4/c1-2-3-
    4-5-6-7-8-9-10-14(17)18-1
    2-13(16)11-15/h9-10,13,15
    -16H,2-8,11-12H2,1H3/b10-
    9+/t13-/m0/s1;
    INMIULFREHIAOX-LXKVQUBZSA-N    		 CCCCCCCCC=CC(=O)OCC(CO)O; CCCCCCCC/C=C/C
    (=O)OC[C@H](CO)O; CCCCCCCCC=CC(=O)OC[CH]
    (O)CO; CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO    		 [(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate;
    MONOUNDECENOIN
    33884
    MUO
    CHEMBL3707395
    DB05187
    ZINC000114643710    		 1 C22 H24 O4 S InChI=1S/C22H24O4S/c1-14-
    12-16(13-15(2)20(14)26-22
    (3,4)21(24)25)6-11-19(23)
    17-7-9-18(27-5)10-8-17/h6
    -13H,1-5H3,(H,24,25)/b11-
    6+;
    AFLFKFHDSCQHOL-IZZDOVSWSA-N    		 CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C
    (O)=O)c(C)c2; Cc1cc(cc(c1OC(C)(C)C(=O)O)
    C)C=CC(=O)c2ccc(cc2)SC; CSc1ccc(cc1)C(=O
    )C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2; Cc1c
    c(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(
    cc2)SC    		 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid;
    elafibranor
    33885
    MUP
    DB08222
    ZINC000002043208    		 1 C12 H27 O3 P InChI=1S/C12H27O3P/c1-3-4
    -5-6-7-8-9-10-11-12-16(13
    ,14)15-2/h3-12H2,1-2H3,(H
    ,13,14);
    JBVUSHKPEBKWQP-UHFFFAOYSA-N    		 O=P(O)(OC)CCCCCCCCCCC; CCCCCCCCCCC[P@](=
    O)(O)OC; CCCCCCCCCCC[P](O)(=O)OC; CCCCCC
    CCCCCP(=O)(O)OC; CCCCCCCCCCC[P@@](O)(=O)
    OC    		 METHOXYUNDECYLPHOSPHINIC ACID
    33886
    MUQ    		 1 C29 H34 N6 O6 S InChI=1S/C29H34N6O6S/c1-3
    2-29(38)35-13-11-34(12-14
    -35)28(37)25(16-19-5-3-7-
    21(15-19)27(30)31)33-42(3
    9,40)23-8-4-6-20(17-23)24
    -10-9-22(41-2)18-26(24)36
    /h3-10,15,17-18,25,33,36H
    ,11-14,16H2,1-2H3,(H3,30,
    31)(H,32,38)/t25-/m0/s1;
    YIECQHSXDOLVBZ-VWLOTQADSA-N    		 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC
    2)C(=O)NC)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O
    )OC)/N; CNC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(
    c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O
    )OC; CNC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(
    c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC
    )cc4O; CNC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cc
    cc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc
    (OC)cc4O    		 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
    33887
    MUR
    ZINC000004097160    		 25 C9 H17 N O7 InChI=1S/C9H17NO7/c1-3(8(
    13)14)16-7-5(10)9(15)17-4
    (2-11)6(7)12/h3-7,9,11-12
    ,15H,2,10H2,1H3,(H,13,14)
    /t3-,4-,5-,6-,7-,9-/m1/s1;
    MSFSPUZXLOGKHJ-KTZFPWNASA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N; C[C@H](C
    (=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]
    1O)CO)O)N; C[C@@H](O[C@@H]1[C@@H](N)[C@H
    ](O)O[C@H](CO)[C@H]1O)C(O)=O; C[CH](O[CH
    ]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O;
    O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C    		 beta-muramic acid;
    muramic acid
    33888
    MUS
    CHEMBL1234524
    DB01768
    ZINC000013526502    		 1 C21 H25 N O11 InChI=1S/C21H25NO11/c1-9-
    5-16(27)31-15-6-11(3-4-12
    (9)15)32-21(20(29)30)7-13
    (25)17(22-10(2)24)19(33-2
    1)18(28)14(26)8-23/h3-6,1
    3-14,17-19,23,25-26,28H,7
    -8H2,1-2H3,(H,22,24)(H,29
    ,30)/t13-,14+,17+,18+,19+
    ,21+/m0/s1;
    KKDWIUJBUSOPGC-GKHMPSLRSA-N    		 CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH
    ](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O;
    CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(
    CO)O)O)NC(=O)C)O)C(=O)O; CC(=O)N[C@@H]1[
    C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)
    (Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O; CC1=CC(
    =O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@
    @H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(
    =O)O; O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(N
    C(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C    		 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID;
    METHYLUMBELLIFERYL SIALIC ACID
    33889
    MUT
    CHEMBL384438
    ZINC000024832443    		 2 C33 H39 N3 O8 S InChI=1S/C33H39N3O8S/c1-2
    2(2)19-35(45(41,42)28-15-
    13-27(43-4)14-16-28)20-30
    (38)29(17-24-9-6-5-7-10-2
    4)34-32(39)31-21-36(33(40
    )44-31)26-12-8-11-25(18-2
    6)23(3)37/h5-16,18,22,29-
    31,38H,17,19-21H2,1-4H3,(
    H,34,39)/t29-,30+,31-/m0/
    s1;
    SLMZIXVIEWNEAM-YPKYBTACSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O
    2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)
    OC; O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C
    )C)S(=O)(=O)c2ccc(OC)cc2)CN4c3cccc(C(=O)
    C)c3; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[
    CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)
    O3)c4cccc(c4)C(C)=O; COc1ccc(cc1)[S](=O)
    (=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N
    C(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(C)=O;
    CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=
    O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S
    (=O)(=O)c4ccc(cc4)OC    		 (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    33890
    MUU
    CHEMBL515826
    ZINC000016052393    		 2 C26 H35 N3 O6 S InChI=1S/C26H35N3O6S/c1-2
    7-25(31)13-14-26(32)28-23
    (15-19-7-4-3-5-8-19)24(30
    )18-29(17-20-11-12-20)36(
    33,34)22-10-6-9-21(16-22)
    35-2/h3-10,16,20,23-24,30
    H,11-15,17-18H2,1-2H3,(H,
    27,31)(H,28,32)/t23-,24+/
    m0/s1;
    XCGCXCBWFPNYSI-BJKOFHAPSA-N    		 CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S
    (=O)(=O)c3cccc(c3)OC)O; CNC(=O)CCC(=O)N[
    CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=
    O)c3cccc(OC)c3; CNC(=O)CCC(=O)N[C@@H](Cc
    1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3c
    ccc(OC)c3; CNC(=O)CCC(=O)N[C@@H](Cc1cccc
    c1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c
    3)OC)O; O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC
    )Cc1ccccc1)CC2CC2)c3cccc(OC)c3    		 N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE
    33891
    MUV
    CHEMBL456929
    DB08223
    ZINC000016052394    		 2 C23 H31 N3 O6 S InChI=1S/C23H31N3O6S/c1-2
    4-21(28)11-12-22(29)25-19
    (14-17-6-3-2-4-7-17)20(27
    )16-26(15-18-9-10-18)33(3
    0,31)23-8-5-13-32-23/h2-8
    ,13,18-20,27H,9-12,14-16H
    2,1H3,(H,24,28)(H,25,29)/
    t19-,20+/m0/s1;
    IKOPFHKAECNGQI-VQTJNVASSA-N    		 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C
    [N@](CC2CC2)S(=O)(=O)c3ccco3)O; CNC(=O)C
    CC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)
    c3ccco3)O; CNC(=O)CCC(=O)N[CH](Cc1ccccc1
    )[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3; CN
    C(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN
    (CC2CC2)[S](=O)(=O)c3occc3; O=S(=O)(N(CC
    1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3
    occc3    		 N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
    33892
    MUW
    ZINC000016052416    		 2 C34 H46 N4 O6 S InChI=1S/C34H46N4O6S/c1-2
    5(2)23-38(45(42,43)30-19-
    17-26(22-35)18-20-30)29(2
    4-39)16-10-11-21-36-33(40
    )32(37-34(41)44-3)31(27-1
    2-6-4-7-13-27)28-14-8-5-9
    -15-28/h4-9,12-15,17-20,2
    5,29,31-32,39H,10-11,16,2
    1-24,35H2,1-3H3,(H,36,40)
    (H,37,41)/t29-,32-/m0/s1;
    MIZXPWSGOFJDNM-NYDCQLBNSA-N    		 CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc
    2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN; COC
    (=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC
    [CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
    ; COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=
    O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3c
    cc(CN)cc3; O=C(OC)NC(C(=O)NCCCCC(N(S(=O)
    (=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3
    ccccc3; CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@
    H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)
    (=O)c3ccc(cc3)CN    		 N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE
    33893
    MUX
    CHEMBL2074784
    ZINC000001532301    		 2 C10 H8 O6 S InChI=1S/C10H8O6S/c1-6-4-
    10(11)15-9-5-7(2-3-8(6)9)
    16-17(12,13)14/h2-5H,1H3,
    (H,12,13,14);
    FUYLLJCBCKRIAL-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(O[S](O)(=O)=O)ccc12; CC1
    =CC(=O)Oc2c1ccc(c2)OS(=O)(=O)O; O=S(=O)(
    O)Oc2ccc1c(OC(=O)C=C1C)c2    		 (4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
    33894
    MUY    		 4 C19 H22 N3 O6 P InChI=1S/C19H22N3O6P/c1-2
    9(27,28)19(12-4-8-14(24)9
    -5-12)22-10-15(18(22)26)2
    1-17(25)16(20)11-2-6-13(2
    3)7-3-11/h2-9,15-16,19,23
    -24H,10,20H2,1H3,(H,21,25
    )(H,27,28)/t15-,16+,19-/m
    0/s1;
    SAUAKDHLYZXRHJ-FCEWJHQRSA-N    		 CP(=O)([C@@H](c1ccc(cc1)O)N2C[C@@H](C2=O
    )NC(=O)[C@@H](c3ccc(cc3)O)N)O; C[P](O)(=
    O)[C@H](N1C[C@H](NC(=O)[C@H](N)c2ccc(O)c
    c2)C1=O)c3ccc(O)cc3; CP(=O)(C(c1ccc(cc1)
    O)N2CC(C2=O)NC(=O)C(c3ccc(cc3)O)N)O; Oc1
    ccc(cc1)C(P(=O)(O)C)N2CC(C2=O)NC(=O)C(N)
    c3ccc(cc3)O; C[P](O)(=O)[CH](N1C[CH](NC(
    =O)[CH](N)c2ccc(O)cc2)C1=O)c3ccc(O)cc3    		 (R)-[(S)-[(3S)-3-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)methyl]methylphosphinic acid
    33895
    MUZ    		 1 C35 H44 N5 O6 P S InChI=1S/C35H44N5O6PS/c36
    -32(37)27-18-20-28(21-19-
    27)34(47(43)46-29-15-8-3-
    9-16-29)38-33(41)31-17-10
    -22-40(31)35(42)30(23-25-
    11-4-1-5-12-25)39-48(44,4
    5)24-26-13-6-2-7-14-26/h2
    -3,6-9,13-16,18-21,25,30-
    31,34,39,43H,1,4-5,10-12,
    17,22-24H2,(H3,36,37)(H,3
    8,41)/t30-,31+,34-,47-/m1
    /s1;
    ISCJXVGAKGBLBF-MLJJTDPGSA-N    		 NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=
    O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[
    P](O)Oc5ccccc5; c1ccc(cc1)CS(=O)(=O)NC(C
    C2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C
    (=N)N)P(O)Oc5ccccc5; [H]/N=C(/c1ccc(cc1)
    C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC
    3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N;
    NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2
    C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccc
    cc4)[P@](O)Oc5ccccc5    		 [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
    33896
    MV0    		 0 C11 H10 O4 InChI=1S/C11H10O4/c1-6(12
    )7-3-4-9(14-2)10-8(13)5-1
    5-11(7)10/h3-4H,5H2,1-2H3;
    NPJPMDJXSQUZBY-UHFFFAOYSA-N    		 CC(=O)c1ccc(OC)c2c1OCC2=O; CC(=O)c1ccc(c
    2c1OCC2=O)OC; COc1ccc(C(C)=O)c2OCC(=O)c1
    2    		 7-acetyl-4-methoxy-1-benzofuran-3(2H)-one
    33897
    MV1
    ZINC000098209191    		 1 C18 H36 N2 O4 InChI=1S/C18H36N2O4/c1-4-
    5-6-7-8-9-10-12-19-15(22)
    11-13-20-17(24)16(23)18(2
    ,3)14-21/h16,21,23H,4-14H
    2,1-3H3,(H,19,22)(H,20,24
    )/t16-/m1/s1;
    OAZREYBYPROKTB-MRXNPFEDSA-N    		 CCCCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO;
    O=C(NCCC(=O)NCCCCCCCCC)C(O)C(C)(C)CO; C
    CCCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O; CCC
    CCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O; C
    CCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO    		 (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide
    33898
    MV2
    CHEMBL1741351
    ZINC000001567243    		 0 C9 H19 N O4 InChI=1S/C9H19NO4/c1-9(2,
    6-12)7(13)8(14)10-4-3-5-1
    1/h7,11-13H,3-6H2,1-2H3,(
    H,10,14)/t7-/m1/s1;
    SNPLKNRPJHDVJA-SSDOTTSWSA-N    		 CC(C)(CO)C(C(=O)NCCCO)O; CC(C)(CO)[C@@H]
    (C(=O)NCCCO)O; CC(C)(CO)[CH](O)C(=O)NCCC
    O; CC(C)(CO)[C@H](O)C(=O)NCCCO; O=C(NCCC
    O)C(O)C(C)(C)CO    		 (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;
    L-Pantothenol
    33899
    MV3    		 1 C21 H29 Cl2 N3 O2 InChI=1S/C21H30ClN3O2/c1-
    16(26)23-15-17-9-13-25(14
    -10-17)20(27)21(11-3-2-4-
    12-21)24-19-7-5-18(22)6-8
    -19/h5-8,17,24H,2-4,9-15H
    2,1H3,(H,23,26);
    BTZWDQQUOMQBMB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    CCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    33900
    MV4    		 1 C21 H20 N6 InChI=1S/C21H20N6/c22-15-
    8-9-27(12-15)20-18(10-14-
    11-24-21(23)26-19(14)25-2
    0)17-7-3-5-13-4-1-2-6-16(
    13)17/h1-7,10-11,15H,8-9,
    12,22H2,(H2,23,24,25,26)/
    t15-/m1/s1;
    LGFLKSRFTIOLSI-OAHLLOKOSA-N    		 N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5c
    cccc45; c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c
    4ccccc4ccc5)N; c1ccc2c(c1)cccc2c3cc4cnc(
    nc4nc3N5CCC(C5)N)N; N[CH]1CCN(C1)c2nc3nc
    (N)ncc3cc2c4cccc5ccccc45; c1ccc2c(c1)ccc
    c2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N    		 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
    33901
    MV5    		 0 C6 H13 N3 O2 S2 InChI=1S/C6H13N3O2S2/c7-4
    (1-10)2-12-13-3-5(8)6(9)1
    1/h1,4-5H,2-3,7-8H2,(H2,9
    ,11)/t4-,5+/m1/s1;
    YPDYDODADSFOTL-UHNVWZDZSA-N    		 N[C@@H](CSSC[C@H](N)C(N)=O)C=O; C(C(C=O)
    N)SSCC(C(=O)N)N; C([C@@H](C=O)N)SSC[C@@H
    ](C(=O)N)N; N[CH](CSSC[CH](N)C(N)=O)C=O    		 (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide
    33902
    MV6    		 0 C5 H11 N O S2 InChI=1S/C5H11NOS2/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H,7,8)/t4-/m0/s1;
    IXNUCNJMRZVHDV-BYPYZUCNSA-N    		 CSCC[CH](N)C(O)=S; CSCCC(C(=S)O)N; CSCC[
    C@@H](C(=S)O)N; CSCC[C@H](N)C(O)=S; OC(=
    S)C(N)CCSC    		 (2S)-2-amino-4-(methylsulfanyl)butanethioic O-acid
    33903
    MV7
    CHEMBL591644
    ZINC000150344683    		 3 C45 H55 F2 N5 O10 S InChI=1S/C45H55F2N5O10S/c
    1-28(2)41(45(57)48-26-30-
    13-9-7-10-14-30)51-44(56)
    40(61-18-17-60-5)25-39(53
    )38(27-62-37-23-34(46)22-
    35(47)24-37)50-43(55)33-1
    9-32(20-36(21-33)52(4)63(
    6,58)59)42(54)49-29(3)31-
    15-11-8-12-16-31/h7-16,19
    -24,28-29,38-41,53H,17-18
    ,25-27H2,1-6H3,(H,48,57)(
    H,49,54)(H,50,55)(H,51,56
    )/t29-,38+,39+,40-,41+/m1
    /s1;
    RSTFVOGBJGGSOD-NDKACYJFSA-N    		 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=
    O)(=O)C)C(=O)N[C@@H](COc3cc(cc(c3)F)F)[C
    @H](C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc4c
    cccc4)OCCOC)O; COCCO[CH](C[CH](O)[CH](CO
    c1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C
    H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[CH
    ](C(C)C)C(=O)NCc4ccccc4; CC(C)C(C(=O)NCc
    1ccccc1)NC(=O)C(CC(C(COc2cc(cc(c2)F)F)NC
    (=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)
    c4ccccc4)O)OCCOC; COCCO[C@H](C[C@H](O)[C
    @H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(
    =O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(
    =O)N[C@@H](C(C)C)C(=O)NCc4ccccc4; O=C(NC
    c1ccccc1)C(NC(=O)C(OCCOC)CC(O)C(NC(=O)c3
    cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)
    c3)COc4cc(F)cc(F)c4)C(C)C    		 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;
    N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide
    33904
    MV8    		 4 C17 H23 N5 O4 InChI=1S/C17H23N5O4/c18-1
    6(19)12-1-3-13(4-2-12)22-
    10-14(26-17(22)25)9-20-5-
    7-21(8-6-20)11-15(23)24/h
    1-4,14H,5-11H2,(H3,18,19)
    (H,23,24)/t14-/m1/s1;
    BXTGCIBGRDGLNI-CQSZACIVSA-N    		 NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(
    O)=O)OC2=O; c1cc(ccc1C(=N)N)N2CC(OC2=O)C
    N3CCN(CC3)CC(=O)O; N=C(N)c1ccc(cc1)N1CC(
    CN2CCN(CC(=O)O)CC2)OC1=O; NC(=N)c1ccc(cc
    1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O; [H]/
    N=C(\c1ccc(cc1)N2C[C@H](OC2=O)CN3CCN(CC3
    )CC(=O)O)/N    		 (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
    33905
    MV9
    ZINC000000403088    		 1 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7-3)6(8)9/h4-5,7H,1-3H3
    ,(H,8,9)/t5-/m1/s1;
    AKCRVYNORCOYQT-RXMQYKEDSA-N    		 CC(C)[C@H](C(=O)O)NC; CC(C)C(C(=O)O)NC;
    CN[CH](C(C)C)C(O)=O; CN[C@H](C(C)C)C(O)=
    O    		 (2~{R})-3-methyl-2-(methylamino)butanoic acid;
    N-Methyl-D-valine
    33906
    MVA
    ZINC000000403087    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7-3)6(8)9/h4-5,7H,1-3H3
    ,(H,8,9)/t5-/m0/s1;
    AKCRVYNORCOYQT-YFKPBYRVSA-N    		 CC(C)C(C(=O)O)NC; CN[CH](C(C)C)C(O)=O; O
    =C(O)C(NC)C(C)C; CC(C)[C@@H](C(=O)O)NC;
    CN[C@@H](C(C)C)C(O)=O    		 N-METHYLVALINE
    33907
    MVB
    DB08224
    ZINC000006416565    		 2 C18 H26 O4 InChI=1S/C18H26O4/c1-11-5
    -6-12-3-2-4-16(20)18(12)1
    5(11)8-7-14-9-13(19)10-17
    (21)22-14/h3,5-6,11,13-16
    ,18-20H,2,4,7-10H2,1H3/t1
    1-,13+,14-,15-,16-,18-/m0
    /s1;
    WWSNTLOVYSRDEL-TVKPWXLESA-N    		 C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C
    @H]3C[C@H](CC(=O)O3)O)O; C[CH]1C=CC2=CCC
    [CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
    ; CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O;
    C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC
    [C@H]3C[C@@H](O)CC(=O)O3; O=C3OC(CCC2C1C
    (=CCCC1O)C=CC2C)CC(O)C3    		 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL
    33908
    MVC
    ZINC000032840899    		 0 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h7-8,20,22-23H,
    2-6,9-19H2,1H3/b8-7-/t20-
    /m1/s1;
    KJHYUSLWTPMFTN-WHXUGTBJSA-N    		 CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](CO)O;
    CCCCCCC=CCCCCCCCCCC(=O)OC[CH](O)CO; CCCC
    CC\C=C/CCCCCCCCCC(=O)OC[C@H](O)CO; CCCCC
    CC=CCCCCCCCCCC(=O)OCC(CO)O; O=C(OCC(O)CO
    )CCCCCCCCC\C=C/CCCCCC    		 MONOVACCENIN;
    11.7 MAG
    33909
    MVD
    ZINC000003941243    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-18(9
    -7-15-27(4,5)31)23-13-14-
    24-21(10-8-16-28(23,24)6)
    11-12-22-17-25(29)20(3)26
    (30)19(22)2/h11-12,18,20,
    23-26,29-31H,2,7-10,13-17
    H2,1,3-6H3/b21-11+,22-12-
    /t18-,20+,23-,24+,25-,26-
    ,28-/m1/s1;
    PSWKLSOBPNHZSY-GEMNOXHFSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](C)[CH](O)C3=C; OC3C
    (\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CC
    C12)CC(O)C3C)=C; C[C@H]1[C@@H](C/C(=C/C=
    C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC
    (C)(C)O)C)/C(=C)[C@H]1O)O; CC1C(CC(=CC=C
    2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)
    O; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](C)[C@H
    ](O)C3=C    		 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E)
    33910
    MVE    		 2 C30 H40 N6 O2 InChI=1S/C30H40N6O2/c1-4-
    38-30(10-13-33(14-11-30)2
    2(2)3)25-7-8-26(31-20-25)
    24-19-28-27(9-12-32-36(28
    )21-24)34-15-17-35(18-16-
    34)29(37)23-5-6-23/h7-9,1
    2,19-23H,4-6,10-11,13-18H
    2,1-3H3;
    JQUZALVIPZBANO-UHFFFAOYSA-N    		 CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cc4c(ccn
    n4c3)N5CCN(CC5)C(=O)C6CC6; CCOC1(CCN(CC1
    )C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=
    O)C6CC6)c4c3    		 cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
    33911
    MVF
    CHEMBL5761304
    ZINC000095920763    		 1 C22 H32 N6 O3 InChI=1S/C22H32N6O3/c23-1
    8(29)13-26-19(15-4-2-1-3-
    5-15)22(31)28-11-10-17(28
    )21(30)27-12-14-6-8-16(9-
    7-14)20(24)25/h6-9,15,17,
    19,26H,1-5,10-13H2,(H2,23
    ,29)(H3,24,25)(H,27,30)/t
    17-,19+/m0/s1;
    HGGAEWPXSYIPSZ-PKOBYXMFSA-N    		 c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NC
    C(=O)N)C(=N)N; [H]/N=C(/c1ccc(cc1)CNC(=O
    )[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)
    N)\N; NC(=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(NCC(=O)N)C2CC
    CCC2)CC3; NC(=O)CN[CH](C1CCCCC1)C(=O)N2C
    C[CH]2C(=O)NCc3ccc(cc3)C(N)=N    		 (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
    33912
    MVG
    CHEMBL4228654    		 1 C21 H19 N5 O2 InChI=1S/C21H19N5O2/c1-13
    (2)24-17-8-7-16-10-23-26(
    19(16)9-17)20-12-22-11-18
    (25-20)14-3-5-15(6-4-14)2
    1(27)28/h3-13,24H,1-2H3,(
    H,27,28);
    RJXWGPDMMDILGJ-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)
    =O)c2c1; O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c2c1)c
    3cncc(n3)c4ccc(cc4)C(=O)O    		 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
    33913
    MVH    		 2 C6 H12 N O5 P InChI=1S/C6H12NO5P/c1-5(4
    -6(8)7-2)12-13(9,10)11-3/
    h4H,1-3H3,(H,7,8)(H,9,10)
    /b5-4+;
    SBZAFHSOQLENTI-SNAWJCMRSA-N    		 CC(=CC(=O)NC)OP(=O)(O)OC; CNC(=O)C=C(C)O
    [P](O)(=O)OC; O=P(OC)(O\C(=C/C(=O)NC)C)O
    ; CNC(=O)/C=C(C)/O[P](O)(=O)OC    		 methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate
    33914
    MVI
    ZINC000087528535    		 8 C35 H57 N O11 InChI=1S/C35H57NO11/c1-9-
    27-24(18-43-34-32(42)31(4
    1)29(39)23(6)45-34)12-10-
    11-13-26(37)20(3)16-21(4)
    33(19(2)14-15-28(38)46-27
    )47-35-30(40)25(36(7)8)17
    -22(5)44-35/h10-15,19-25,
    27,29-35,39-42H,9,16-18H2
    ,1-8H3/b12-10+,13-11+,15-
    14+/t19-,20+,21-,22+,23+,
    24+,25-,27+,29+,30+,31+,3
    2+,33+,34+,35-/m0/s1;
    ORPUAOXOPLNKNG-GEUQSOIWSA-N    		 CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)O
    C2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3
    )C)O)O)O; 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)O)O; 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)[CH]3O; 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](O)[C@H]3O; O=C3C=CC=CC(COC1OC(C
    (O)C(O)C1O)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC
    (N(C)C)C2O)C(C)CC3C)CC    		 Mycinamicin VI;
    [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
    33915
    MVJ
    CHEMBL4469387
    ZINC000230473062    		 1 C18 H23 N O2 InChI=1S/C18H23NO2/c20-17
    -18(8-10-21-11-9-18)15-12
    -14(6-7-16(15)19-17)13-4-
    2-1-3-5-13/h6-7,12-13H,1-
    5,8-11H2,(H,19,20);
    RZFQOJSXHMJDFD-UHFFFAOYSA-N    		 O=C1Nc2ccc(cc2C13CCOCC3)C4CCCCC4; c1cc2c
    (cc1C3CCCCC3)C4(CCOCC4)C(=O)N2    		 5-cyclohexylspiro[1H-indole-3,4'-oxane]-2-one
    33916
    MVK
    ZINC000223141813    		 2 C23 H26 N2 O2 InChI=1S/C23H26N2O2/c1-15
    -13-16(2)22-19(10-11-24-2
    2)20(15)14-25-12-4-3-5-21
    (25)17-6-8-18(9-7-17)23(2
    6)27/h6-11,13,21,24H,3-5,
    12,14H2,1-2H3,(H,26,27)/t
    21-/m0/s1;
    OTSLYLLOBTYVLP-NRFANRHFSA-N    		 Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)
    O)cc[nH]2)C; Cc1cc(c2c(c1CN3CCCCC3c4ccc(
    cc4)C(=O)O)cc[nH]2)C; Cc1cc(C)c2[nH]ccc2
    c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O; Cc1cc(C)
    c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=
    O    		 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
    33917
    MVL
    CHEMBL1213397
    ZINC000003821680    		 36 C8 H12 N2 O4 InChI=1S/C8H12N2O4/c11-3-
    4-5(12)6(13)7(14)8-9-1-2-
    10(4)8/h1-2,4-7,11-14H,3H
    2/t4-,5-,6+,7+/m1/s1;
    RZRDQZQPTISYKY-JWXFUTCRSA-N    		 c1cn2c(n1)C(C(C(C2CO)O)O)O; c1cn2c(n1)[C
    @H]([C@H]([C@@H]([C@H]2CO)O)O)O; OC[C@@H
    ]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12; n1c
    cn2c1C(O)C(O)C(O)C2CO; OC[CH]1[CH](O)[CH
    ](O)[CH](O)c2nccn12    		 (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    Mannoimidazole
    33918
    MVM
    CHEMBL4109308    		 2 C22 H20 Cl N7 O InChI=1S/C22H20ClN7O/c23-
    18-5-2-12-25-20(18)29(17-
    4-1-11-24-14-17)22(31)15-
    7-9-16(10-8-15)30-21-19(2
    7-28-30)6-3-13-26-21/h2-3
    ,5-10,12-13,17,24H,1,4,11
    ,14H2/t17-/m1/s1;
    FDTXHWQFIXYHCL-QGZVFWFLSA-N    		 Clc1cccnc1N([CH]2CCCNC2)C(=O)c3ccc(cc3)n
    4nnc5cccnc45; Clc1cccnc1N([C@@H]2CCCNC2)
    C(=O)c3ccc(cc3)n4nnc5cccnc45; c1cc2c(nc1
    )n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5C
    CCNC5; c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N
    (c4c(cccn4)Cl)[C@@H]5CCCNC5; C1CC(CNC1)N
    (c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)
    =O    		 N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
    33919
    MVN
    CHEMBL1581299
    ZINC000008681117    		 1 C10 H8 Cl N O InChI=1S/C10H8ClNO/c1-6-4
    -10(13)12-9-3-2-7(11)5-8(
    6)9/h2-5H,1H3,(H,12,13);
    VQMIYHVFVPSLGB-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1cc(cc2)Cl; Clc2ccc1c(C(=C
    C(=O)N1)C)c2; CC1=CC(=O)Nc2ccc(Cl)cc12    		 6-chloro-4-methyl-1H-quinolin-2-one
    33920
    MVO    		 1 C20 H27 Cl2 N3 O3 InChI=1S/C20H27Cl2N3O3/c2
    1-13-18(26)23-14-15-5-9-2
    5(10-6-15)19(27)20(7-11-2
    8-12-8-20)24-17-3-1-16(22
    )2-4-17/h1-4,15,24H,5-14H
    2,(H,23,26);
    HNNWDZMOTDNJQF-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    OCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    33921
    MVP
    CHEMBL3115199    		 0 C13 H25 O13 P InChI=1S/C13H25O13P/c14-1
    -4-7(16)9(18)11(20)13(25-
    4)26-12-5(2-15)24-6(3-27(
    21,22)23)8(17)10(12)19/h4
    -20H,1-3H2,(H2,21,22,23)/
    t4-,5-,6-,7-,8+,9+,10-,11
    -,12-,13-/m1/s1;
    LIGBAXRYIYXSON-NVYKSAHZSA-N    		 P(O)(O)(CC2C(C(C(OC1C(C(O)C(C(O1)CO)O)O)
    C(O2)CO)O)O)=O; OC[CH]1O[CH](O[CH]2[CH](
    O)[CH](O)[CH](C[P](O)(O)=O)O[CH]2CO)[CH]
    (O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)OC2C(OC
    (C(C2O)O)CP(=O)(O)O)CO)O)O)O)O; OC[C@H]1
    O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[
    P](O)(O)=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[
    C@@H]1O; 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)CP(=O)(O)O)CO)O)O)O)O    		 (1S)-1,5-anhydro-4-O-alpha-D-glucopyranosyl-1-(phosphonomethyl)-D-glucitol;
    alpha-maltose-c-phosphonate
    33922
    MVQ
    CHEMBL5803808    		 1 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-2
    7-19(16-9-12-31-13-10-16)
    26-21-18(22(27)30)25-23(3
    2-21)28-11-5-8-17(28)20(2
    9)24-14-15-6-3-2-4-7-15/h
    2-4,6-7,16-17H,5,8-14H2,1
    H3,(H,24,29)/t17-/m1/s1;
    FYUIPOUZYCBCCU-QGZVFWFLSA-N    		 CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4
    )N=C1C5CCOCC5; CN1C(=O)c2nc(sc2N=C1C3CCO
    CC3)N4CCC[CH]4C(=O)NCc5ccccc5; CN1C(=O)c
    2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C
    1C5CCOCC5; CN1C(=O)c2nc(sc2N=C1C3CCOCC3)
    N4CCC[C@@H]4C(=O)NCc5ccccc5    		 (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide
    33923
    MVR    		 1 C23 H21 N5 O InChI=1S/C23H21N5O/c1-27-
    14-11-20(26-27)17-28(23(2
    9)15-18-5-4-12-24-16-18)2
    1-9-7-19(8-10-21)22-6-2-3
    -13-25-22/h2-14,16H,15,17
    H2,1H3;
    SMTCZNNYBUKPMF-UHFFFAOYSA-N    		 Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccc
    cn4)n1; Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)
    C(=O)Cc4cccnc4; Cn1ccc(CN(C(=O)Cc2cccnc2
    )c2ccc(cc2)c2ccccn2)n1    		 N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
    33924
    MVS
    CHEMBL4575895    		 3 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-23
    -17-9-13(10-18(24-2)19(17
    )25-3)22-15-6-7-21-16-8-1
    2(11-20)4-5-14(15)16/h4-1
    0H,1-3H3,(H,21,22);
    BLWQIEISIMYCHD-UHFFFAOYSA-N    		 COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC;
    COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N;
    COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N    		 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
    33925
    MVT    		 6 C19 H18 F3 N3 O2 S2 InChI=1S/C19H18F3N3O2S2/c
    1-11(2)17(12-4-3-5-13(20)
    6-12)10-18-23-24-19(28-18
    )25-29(26,27)16-8-14(21)7
    -15(22)9-16/h3-9,11,17H,1
    0H2,1-2H3,(H,24,25)/t17-/
    m1/s1;
    KRNZQAQFIHQJIO-QGZVFWFLSA-N    		 CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(
    F)c2)nn1)c3cccc(F)c3; CC(C)C(Cc1nnc(s1)N
    S(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F; CC(
    C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)
    F)F)c3cccc(c3)F; CC(C)[CH](Cc1sc(N[S](=O
    )(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3    		 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
    33926
    MVU    		 1 C21 H30 Cl N3 O2 InChI=1S/C21H31N3O2/c1-17
    (25)22-16-18-10-14-24(15-
    11-18)20(26)21(12-6-3-7-1
    3-21)23-19-8-4-2-5-9-19/h
    2,4-5,8-9,18,23H,3,6-7,10
    -16H2,1H3,(H,22,25);
    QDHGMONVRNGGRH-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3cc
    ccc3; c1ccc(cc1)NC2(CCCCC2)C(=O)N3CCC(CC
    3)CNC(=O)CCl    		 2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
    33927
    MVV    		 2 C45 H84 O10 InChI=1S/C45H84O10/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-40(47)52-
    36-38(37-53-45-44(51)43(5
    0)42(49)39(35-46)55-45)54
    -41(48)34-32-30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2/h18,20,38-39,42-46,49
    -51H,3-17,19,21-37H2,1-2H
    3/b20-18-/t38-,39+,42+,43
    -,44+,45-/m0/s1;
    STIYDDOYHOERHV-JTDQAXPSSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)
    CCCCCCC\C=C/CCCCCCCC; C1(C(CO)OC(OCC(COC
    (CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@
    H]CCCCCCCC)C(C1O)O)O; CCCCCCCCCCCCCCCCCC
    (=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CC
    CCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)
    OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
    CC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC    		 (2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
    33928
    MVW
    CHEMBL4638836
    ZINC000223283332    		 2 C22 H26 N2 InChI=1S/C22H26N2/c1-16-1
    4-17(2)22-19(11-12-23-22)
    20(16)15-24-13-7-6-10-21(
    24)18-8-4-3-5-9-18/h3-5,8
    -9,11-12,14,21,23H,6-7,10
    ,13,15H2,1-2H3/t21-/m0/s1;
    GRJUTCRGMYGLQC-NRFANRHFSA-N    		 Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccccc4)cc[nH]
    2)C; Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4c
    cccc4; Cc1cc(c2c(c1CN3CCCCC3c4ccccc4)cc[
    nH]2)C; Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]
    3c4ccccc4    		 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
    33929
    MVX    		 1 C14 H13 Cl N4 O2 InChI=1S/C14H13ClN4O2/c15
    -8-1-4-12-10(5-8)11(6-21-
    12)13(20)17-14-18-16-7-19
    (14)9-2-3-9/h1,4-5,7,9,11
    H,2-3,6H2,(H,17,18,20)/t1
    1-/m1/s1;
    UWYNTVRTJWFJEK-LLVKDONJSA-N    		 Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1;
    Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
    ; c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C
    4CC4; Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC
    1; c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4    		 (3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
    33930
    MVY
    CHEMBL4517215    		 1 C14 H16 Cl F N2 O3 InChI=1S/C14H16ClFN2O3/c1
    -21-14(20)18-6-2-3-9(8-18
    )13(19)17-10-4-5-11(15)12
    (16)7-10/h4-5,7,9H,2-3,6,
    8H2,1H3,(H,17,19)/t9-/m0/
    s1;
    IVLMMHCXKNWWBK-VIFPVBQESA-N    		 COC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl;
    COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F
    )Cl; c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2
    )=O; COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(C
    l)c(F)c2; COC(=O)N1CCC[CH](C1)C(=O)Nc2cc
    c(Cl)c(F)c2    		 methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
    33931
    MVZ    		 3 C12 H10 Br Cl N4 InChI=1S/C12H10BrClN4/c1-
    6-4-7(13)11(18-12-15-2-3-
    16-12)9-8(14)5-17-10(6)9/
    h2-5,17H,1H3,(H2,15,16,18
    );
    NKEWJSANHAKFDR-UHFFFAOYSA-N    		 Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13;
    Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br    		 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine
    33932
    MW0
    ZINC000000152340    		 2 C6 H8 O2 InChI=1S/C6H8O2/c1-5-2-3-
    6(4-7)8-5/h2-3,7H,4H2,1H3;
    VOZFDEJGHQWZHU-UHFFFAOYSA-N    		 Cc1oc(CO)cc1; Cc1ccc(o1)CO; Cc1ccc(CO)o1 (5-methylfuran-2-yl)methanol
    33933
    MW1    		 0 H2 Mn O InChI=1/Mn.H2O/h;1H2/q+2;
    /rH2MnO/c1-2/h2H2/q+2;
    IPPVBHWPMXOGAB-KWZUFQODAM    		 O|[Mn++]; [OH2][Mn+2] MANGANESE ION, 1 WATER COORDINATED
    33934
    MW2    		 0 H4 Mn O2 InChI=1/Mn.2H2O/h;2*1H2/q
    +2;;/rH4MnO2/c2-1-3/h2-3H
    2/q+2;
    IPJKJLXEVHOKSE-HYVINZPUAF    		 O|[Mn++]|O; [OH2][Mn+2][OH2] MANGANESE DIHYDRATE ION
    33935
    MW3    		 0 H6 Mn O3 InChI=1/Mn.3H2O/h;3*1H2/q
    +2;;;/rH6MnO3/c2-1(3)4/h2
    -4H2/q+2;
    UYHGDFOMPZDFNV-JGZLDITCAT    		 O|[Mn++](|O)|O; [OH2][Mn+2]([OH2])[OH2] MANGANESE ION, 3 WATERS COORDINATED
    33936
    MW4
    CHEMBL4514380    		 1 C15 H18 Cl F N2 O3 InChI=1S/C15H18ClFN2O3/c1
    -2-22-15(21)19-7-3-4-10(9
    -19)14(20)18-11-5-6-12(16
    )13(17)8-11/h5-6,8,10H,2-
    4,7,9H2,1H3,(H,18,20)/t10
    -/m0/s1;
    WBCXRKGXRIKPBA-JTQLQIEISA-N    		 CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)
    F)Cl; c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)
    C2)=O; CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c
    2)F)Cl; CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc
    (Cl)c(F)c2; CCOC(=O)N1CCC[C@@H](C1)C(=O)
    Nc2ccc(Cl)c(F)c2    		 ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
    33937
    MW5
    ZINC000103550359    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-1
    0-9(6-8-4-2-1-3-5-8)11(18
    )17-12(16-10)14-7-15-17/h
    1-5,7H,6H2,(H,14,15,16);
    MQEBPOLOTAZMKF-UHFFFAOYSA-N    		 c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl; ClC1=
    C(Cc2ccccc2)C(=O)N3N=CNC3=N1; ClC=2N=C1N
    C=NN1C(=O)C=2Cc3ccccc3    		 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
    33938
    MW6    		 2 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c13-
    9-2-1-3-10(6-9)17-7-8-4-5
    -11(15)14-12(8)16/h1-3,6,
    8H,4-5,7,13H2,(H,14,15,16
    )/t8-/m1/s1;
    YGPLIXYOXPSSRZ-MRVPVSSYSA-N    		 Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1; c1cc(cc
    (c1)SCC2CCC(=O)NC2=O)N; Nc1cccc(SC[CH]2C
    CC(=O)NC2=O)c1; c1cc(cc(c1)SC[C@H]2CCC(=
    O)NC2=O)N    		 (3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione
    33939
    MW7
    ZINC000000162323    		 3 C9 H8 O2 InChI=1S/C9H8O2/c1-2-7-3-
    5-8(6-4-7)9(10)11/h2-6H,1
    H2,(H,10,11);
    IRQWEODKXLDORP-UHFFFAOYSA-N    		 C=Cc1ccc(cc1)C(=O)O; OC(=O)c1ccc(C=C)cc1
    ; C=[C@H]c1ccc(cc1)C(O)=O    		 4-ethenylbenzoic acid
    33940
    MW8    		 6 C27 H25 Br N4 O2 InChI=1S/C27H25BrN4O2/c28
    -21-6-4-20(5-7-21)25-12-1
    3-26(34-25)27(33)32(19-22
    -3-1-2-14-30-22)24-10-8-2
    3(9-11-24)31-17-15-29-16-
    18-31/h1-14,29H,15-19H2;
    PCNCJMARSZPFSS-UHFFFAOYSA-N    		 Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4
    ccc(cc4)N5CCNCC5; c1ccnc(c1)CN(c2ccc(cc2
    )N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br    		 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
    33941
    MW9
    ZINC000032838482    		 102 C42 H81 O10 P InChI=1S/C42H81O10P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-41(45)49
    -37-40(38-51-53(47,48)50-
    36-39(44)35-43)52-42(46)3
    4-32-30-28-26-24-22-20-18
    -16-14-12-10-8-6-4-2/h18,
    20,39-40,43-44H,3-17,19,2
    1-38H2,1-2H3,(H,47,48)/b2
    0-18-/t39-,40+/m0/s1;
    ZEFGRNLJASLRBZ-QIJYXWHJSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(
    CO)O)OC(=O)CCCCCCCC=CCCCCCCCC; O=C(OC(CO
    P(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCC
    C)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(
    =O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)O
    C(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)
    OC(=O)CCCCCCC/C=C\CCCCCCCC    		 (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate;
    1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)
    33942
    MWA
    CHEMBL4468918    		 1 C13 H16 Cl F N2 O3 S InChI=1S/C13H16ClFN2O3S/c
    1-21(19,20)17-6-2-3-9(8-1
    7)13(18)16-10-4-5-11(14)1
    2(15)7-10/h4-5,7,9H,2-3,6
    ,8H2,1H3,(H,16,18)/t9-/m0
    /s1;
    GRRLMNOEYDEZJF-VIFPVBQESA-N    		 C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)
    c(F)c2; c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)cc
    c(c(c2)F)Cl; CS(=O)(=O)N1CCC[C@@H](C1)C(
    =O)Nc2ccc(c(c2)F)Cl; C[S](=O)(=O)N1CCC[C
    @@H](C1)C(=O)Nc2ccc(Cl)c(F)c2; CS(=O)(=O
    )N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl    		 (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
    33943
    MWB
    CHEMBL242102
    ZINC000013836783    		 0 C18 H21 N7 InChI=1S/C18H21N7/c1-5-15
    (24-17-19-9-10-20-17)6-2-
    13(1)23-14-3-7-16(8-4-14)
    25-18-21-11-12-22-18/h1-8
    ,23H,9-12H2,(H2,19,20,24)
    (H2,21,22,25);
    AJWTXSLKVJNYAB-UHFFFAOYSA-N    		 C1CN=C(N1)Nc2ccc(Nc3ccc(NC4=NCCN4)cc3)cc
    2; N4=C(Nc3ccc(Nc2ccc(NC1=NCCN1)cc2)cc3)
    NCC4; c1cc(ccc1Nc2ccc(cc2)NC3=NCCN3)NC4=
    NCCN4    		 N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine;
    CD27
    33944
    MWC    		 2 C6 H9 N O4 InChI=1S/C6H9NO4/c1-5-2-3
    -6(11-5)4-10-7(8)9/h2-3,8
    -9H,4H2,1H3;
    SOQIEJLVISKOKS-UHFFFAOYSA-N    		 Cc1ccc(o1)CON(O)O; Cc1oc(CON(O)O)cc1; ON
    (O)OCc1ccc(C)o1    		 dihydroxy[(5-methylfuran-2-yl)methoxy]amine
    33945
    MWD
    CHEMBL4463907    		 1 C16 H21 Cl F N3 O2 InChI=1S/C16H21ClFN3O2/c1
    -2-7-19-16(23)21-8-3-4-11
    (10-21)15(22)20-12-5-6-13
    (17)14(18)9-12/h5-6,9,11H
    ,2-4,7-8,10H2,1H3,(H,19,2
    3)(H,20,22)/t11-/m0/s1;
    YXSFKFUFRNSJGC-NSHDSACASA-N    		 CCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F
    )c2; O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2
    )F)Cl; CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2c
    cc(c(c2)F)Cl; CCCNC(=O)N1CCC[C@@H](C1)C(
    =O)Nc2ccc(Cl)c(F)c2; CCCNC(=O)N1CCCC(C1)
    C(=O)Nc2ccc(c(c2)F)Cl    		 (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
    33946
    MWF    		 1 C18 H19 F2 N5 O4 InChI=1S/C18H19F2N5O4/c1-
    9(16(21)26)22-10-2-3-11-1
    3(6-10)28-5-4-24-7-14(23-
    17(11)24)25-12(15(19)20)8
    -29-18(25)27/h2-3,6-7,9,1
    2,15,22H,4-5,8H2,1H3,(H2,
    21,26)/t9-,12+/m1/s1;
    SGEUNORSOZVTOL-SKDRFNHKSA-N    		 C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=
    O)C(F)F)c1)C(N)=O; C[C@H](C(=O)N)Nc1ccc-
    2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F
    ; CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4
    C(COC4=O)C(F)F; C[C@@H](Nc1ccc2c(OCCn3cc
    (nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O    		 (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide;
    Inavolisib
    33947
    MWG    		 1 C10 H18 F2 O7 P2 InChI=1S/C10H18F2O7P2/c1-
    3-10(2,6-4-5-9(7-11)8-12)
    18-21(16,17)19-20(13,14)1
    5/h3,5H,1,4,6-8H2,2H3,(H,
    16,17)(H2,13,14,15)/t10-/
    m0/s1;
    POYBZGMZDXIMIL-JTQLQIEISA-N    		 C[C@](CCC=C(CF)CF)(O[P](O)(=O)O[P](O)(O)
    =O)C=C; C[C@@](CCC=C(CF)CF)(C=C)OP(=O)(O
    )OP(=O)(O)O; C=C/C(C)(CC\C=C(/CF)CF)OP(=
    O)(O)OP(O)(O)=O; CC(CCC=C(CF)CF)(C=C)OP(
    =O)(O)OP(=O)(O)O; C[C](CCC=C(CF)CF)(O[P]
    (O)(=O)O[P](O)(O)=O)C=C    		 (3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
    33948
    MWH
    CHEMBL5822566    		 1 C42 H39 Cl N6 O7 S InChI=1S/C42H39ClN6O7S/c4
    3-36-5-2-1-4-34(36)38-6-3
    -19-48(38)31-10-7-28(8-11
    -31)29-9-13-35(40(23-29)5
    6-32-22-30-15-18-44-41(30
    )46-26-32)42(50)47-57(53,
    54)33-12-14-37(39(24-33)4
    9(51)52)45-25-27-16-20-55
    -21-17-27/h1-2,4-5,7-15,1
    8,22-24,26-27,38,45H,3,6,
    16-17,19-21,25H2,(H,44,46
    )(H,47,50)/t38-/m0/s1;
    SMXXGDKPPGHBSW-LHEWISCISA-N    		 c1ccc(c(c1)[C@@H]2CCCN2c3ccc(cc3)c4ccc(c
    (c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7c
    cc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl; [O-]
    [N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)N
    C(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc
    6)N7CCC[C@H]7c8ccccc8Cl; [O-][N+](=O)c1c
    c(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(
    cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[CH]
    7c8ccccc8Cl; c1ccc(c(c1)C2CCCN2c3ccc(cc3
    )c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O
    )(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)
    Cl    		 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    33949
    MWI
    CHEMBL356301
    DB20872
    ZINC000003812598    		 4 C23 H32 N4 O4 InChI=1S/C23H32N4O4/c1-26
    -14-18-12-17(2-3-19(18)25
    -20(23(26)31)13-21(28)29)
    22(30)27-10-6-16(7-11-27)
    15-4-8-24-9-5-15/h2-3,12,
    15-16,20,24-25H,4-11,13-1
    4H2,1H3,(H,28,29)/t20-/m0
    /s1;
    PYZOVVQJTLOHDG-FQEVSTJZSA-N    		 CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3C
    CC(CC3)C4CCNCC4; CN1Cc2cc(ccc2NC(C1=O)CC
    (=O)O)C(=O)N3CCC(CC3)C4CCNCC4; CN1Cc2cc(
    ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)
    C4CCNCC4; O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)
    Cc2c1)N1CCC(CC1)C1CCNCC1; CN1Cc2cc(ccc2N
    [C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNC
    C4    		 Lotrafiban;
    [(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
    33950
    MWJ
    CHEMBL224022
    ZINC000000054688    		 8 C7 H7 Br O InChI=1S/C7H7BrO/c1-5-4-6
    (8)2-3-7(5)9/h2-4,9H,1H3;
    IWJGMJHAIUBWKT-UHFFFAOYSA-N    		 c1cc(cc(C)c1O)Br; Cc1cc(ccc1O)Br; Cc1cc(
    Br)ccc1O    		 4-bromo-2-methylphenol
    33951
    MWL
    CHEMBL4632881
    ZINC000043197356    		 2 C23 H21 N7 InChI=1S/C23H21N7/c1-2-5-
    19(6-3-1)22-20(18-7-11-24
    -12-8-18)17-21(27-28-22)2
    9-13-15-30(16-14-29)23-25
    -9-4-10-26-23/h1-12,17H,1
    3-16H2;
    OAXXZZBGZDNSGE-UHFFFAOYSA-N    		 C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5
    ncccn5; n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c
    3ccncc3)c4)CC5; c1ccc(cc1)c2c(cc(nn2)N3C
    CN(CC3)c4ncccn4)c5ccncc5    		 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
    33952
    MWM
    CHEMBL224550
    ZINC000000389593    		 2 C7 H7 F O InChI=1S/C7H7FO/c1-5-4-6(
    8)2-3-7(5)9/h2-4,9H,1H3;
    GKQDDKKGDIVDAG-UHFFFAOYSA-N    		 Cc1cc(F)ccc1O; Cc1c(O)ccc(c1)F; Cc1cc(cc
    c1O)F    		 4-fluoro-2-methylphenol
    33953
    MWN    		 1 C10 H8 Br N O4 InChI=1S/C10H8BrNO4/c1-16
    -10(15)6-3-4(11)2-5-7(6)1
    2-9(14)8(5)13/h2-3,8,13H,
    1H3,(H,12,14)/t8-/m1/s1;
    CLECANRFNXEJLT-MRVPVSSYSA-N    		 COC(=O)c1cc(Br)cc2[CH](O)C(=O)Nc12; COC(
    =O)c1cc(cc2c1NC(=O)[C@@H]2O)Br; COC(=O)c
    1cc(cc2c1NC(=O)C2O)Br; O=C(OC)c1cc(Br)cc
    2c1NC(=O)C2O; COC(=O)c1cc(Br)cc2[C@@H](O
    )C(=O)Nc12    		 methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
    33954
    MWO    		 4 C15 H26 N4 O3 InChI=1S/C15H26N4O3/c20-1
    5(21)11-19-7-5-18(6-8-19)
    10-13-9-14(17-22-13)12-1-
    3-16-4-2-12/h12-13,16H,1-
    11H2,(H,20,21)/t13-/m0/s1;
    MFCBVLDAOOBZRT-ZDUSSCGKSA-N    		 C1CNCCC1C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)
    O; O=C(O)CN1CCN(CC1)CC1CC(=NO1)C1CCNCC1;
    OC(=O)CN1CCN(CC1)C[C@@H]2CC(=NO2)C3CCNC
    C3; C1CNCCC1C2=NOC(C2)CN3CCN(CC3)CC(=O)O
    ; OC(=O)CN1CCN(CC1)C[CH]2CC(=NO2)C3CCNCC
    3    		 (4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
    33955
    MWP
    ZINC000000162015    		 5 C8 H7 N O2 S InChI=1S/C8H7NO2S/c9-7-2-
    1-6-3-4-12(10,11)8(6)5-7/
    h1-5H,9H2;
    KRUCRVZSHWOMHC-UHFFFAOYSA-N    		 O=S2(=O)c1cc(ccc1C=C2)N; c1cc2c(cc1N)S(=
    O)(=O)C=C2; Nc1ccc2C=C[S](=O)(=O)c2c1    		 1-benzothiophen-6-amine 1,1-dioxide;
    6-amino-benzothiophene-1,1-dione
    33956
    MWQ
    CHEMBL84253
    ZINC000091688852    		 1 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-6(10
    )2-1-5-3-7-4-8-5/h3-4H,1-
    2H2,(H,7,8)(H,9,10);
    ZCKYOWGFRHAZIQ-UHFFFAOYSA-N    		 OC(=O)CCc1[nH]cnc1; c1c([nH]cn1)CCC(=O)O 3-(1~{H}-imidazol-5-yl)propanoic acid
    33957
    MWR    		 1 C18 H14 Cl N O3 InChI=1S/C18H14ClNO3/c19-
    16-7-6-13(12-20-9-8-14(21
    )11-18(20)22)10-17(16)23-
    15-4-2-1-3-5-15/h1-11,21H
    ,12H2;
    LXDAHZFNSUJXEJ-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1ccccc1)CN1C=CC(O)=CC1=O; c
    1ccc(cc1)Oc2cc(ccc2Cl)CN3C=CC(=CC3=O)O;
    OC1=CC(=O)N(Cc2ccc(Cl)c(Oc3ccccc3)c2)C=C
    1    		 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one
    33958
    MWS    		 1 C21 H24 O6 InChI=1S/C21H24O6/c1-13(4
    -6-18(22)21(2,3)24)8-10-2
    6-20-14-5-7-19(23)27-17(1
    4)12-16-15(20)9-11-25-16/
    h5,7-9,11-12,18,22,24H,4,
    6,10H2,1-3H3/b13-8-/t18-/
    m0/s1;
    IXZUPBUEKFXTSD-ZHJQRIIBSA-N    		 [C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)
    CCC(C(C)(C)O)O; C\C(CC[C@H](O)C(C)(C)O)=
    C\COc1c2ccoc2cc3OC(=O)C=Cc13; CC(=CCOc1c
    2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O; C/
    C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H
    ](C(C)(C)O)O; CC(CC[CH](O)C(C)(C)O)=CCOc
    1c2ccoc2cc3OC(=O)C=Cc13    		 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    33959
    MWT
    CHEMBL5315479    		 1 C29 H36 N7 O2 S InChI=1S/C29H35N7O2S/c1-3
    4-25(9-5-6-14-30)20-36(33
    -34)24-12-13-26(27(19-24)
    38-18-17-35-16-15-31-29(3
    5)37)28-32-23(21-39-28)11
    -10-22-7-3-2-4-8-22/h2-4,
    7-8,12-13,19-21H,5-6,9-11
    ,14-18,30H2,1H3/p+1;
    OPGOAZPEMDHEOI-UHFFFAOYSA-O    		 C[n+]1c(cn(n1)c2ccc(c(c2)OCCN3CCNC3=O)c4
    nc(cs4)CCc5ccccc5)CCCCN; C[n+]1nn(cc1CCC
    CN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccc
    cc5)n4    		 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
    33960
    MWU
    CHEMBL2426254
    ZINC000034027328    		 3 C8 H8 N2 O InChI=1S/C8H8N2O/c1-2-8(1
    1)10-7-5-3-4-6-9-7/h2-6H,
    1H2,(H,9,10,11);
    ZUKUBTGXSHTDHA-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccccn1 ~{N}-pyridin-2-ylprop-2-enamide
    33961
    MWV
    CHEMBL45816
    DB01388
    ZINC000003782486    		 2 C29 H38 F N3 O3 InChI=1S/C29H38FN3O3/c1-2
    0(2)28-23-12-11-22(30)18-
    21(23)13-14-29(28,36-27(3
    4)19-35-4)15-17-33(3)16-7
    -10-26-31-24-8-5-6-9-25(2
    4)32-26/h5-6,8-9,11-12,18
    ,20,28H,7,10,13-17,19H2,1
    -4H3,(H,31,32)/t28-,29-/m
    0/s1;
    HBNPJJILLOYFJU-VMPREFPWSA-N    		 CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3
    [nH]c4ccccc4n3)OC(=O)COC)F; COCC(OC1(C(c
    2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cc
    cc3)n4)=O; CC(C)C1c2ccc(cc2CCC1(CCN(C)CC
    Cc3[nH]c4ccccc4n3)OC(=O)COC)F; COCC(=O)O
    [C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)
    ccc4[CH]1C(C)C; COCC(=O)O[C@]1(CCN(C)CCC
    c2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C
    )C    		 (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
    33962
    MWW    		 1 C30 H38 N6 O S InChI=1S/C30H38N6OS/c31-1
    6-5-4-8-25-21-36(35-34-25
    )27-11-12-28(29(20-27)37-
    19-15-24-13-17-32-18-14-2
    4)30-33-26(22-38-30)10-9-
    23-6-2-1-3-7-23/h1-3,6-7,
    11-12,20-22,24,32H,4-5,8-
    10,13-19,31H2;
    YMQYETVMOWEEHG-UHFFFAOYSA-N    		 NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4s
    cc(CCc5ccccc5)n4; c1ccc(cc1)CCc2csc(n2)c
    3ccc(cc3OCCC4CCNCC4)n5cc(nn5)CCCCN    		 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
    33963
    MWX
    CHEMBL3085474
    DB06472    		 8 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c21-1
    9(22)14-3-1-12(2-4-14)13-
    5-7-17(8-6-13)27-11-16-9-
    15(10-18(24)25)20(26)23-1
    6/h1-8,15-16H,9-11H2,(H3,
    21,22)(H,23,26)(H,24,25)/
    t15-,16-/m0/s1;
    IKZACQMAVUIGPY-HOTGVXAUSA-N    		 N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O
    )C(=O)N1; [H]/N=C(\c1ccc(cc1)c2ccc(cc2)O
    C[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N; c1cc(
    ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=
    N)N; NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](
    CC(O)=O)C(=O)N3)cc2; NC(=N)c1ccc(cc1)c2c
    cc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2    		 Fradafiban;
    [(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
    33964
    MWY
    CHEMBL2103760
    DB20304
    ZINC000004214902    		 9 C24 H38 N4 O4 S InChI=1S/C24H38N4O4S/c1-6
    -22(4)11-16(32-17(30)12-3
    3-21-26-20(25)27-28-21)23
    (5)13(2)7-9-24(14(3)19(22
    )31)10-8-15(29)18(23)24/h
    13-14,16,18-19,31H,6-12H2
    ,1-5H3,(H3,25,26,27,28)/t
    13-,14+,16-,18+,19+,22-,2
    3+,24+/m1/s1;
    FMHQJXGMLMSMLC-WBUYAQKGSA-N    		 CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]
    3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[
    CH]1O; CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1
    O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C; CC[C@@]
    1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(
    =O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc
    ([nH]n4)N)C; CCC3(C)CC(OC(CSc1nnc(N)n1)=
    O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C; CC[C@]
    1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(
    C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H]
    (C)[C@@H]1O    		 (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
    33965
    MWZ
    CHEMBL5315925    		 1 C31 H41 N6 O S InChI=1S/C31H41N6OS/c1-36
    -28(9-5-6-17-32)22-37(35-
    36)27-12-13-29(30(21-27)3
    8-20-16-25-14-18-33-19-15
    -25)31-34-26(23-39-31)11-
    10-24-7-3-2-4-8-24/h2-4,7
    -8,12-13,21-23,25,33H,5-6
    ,9-11,14-20,32H2,1H3/q+1;
    HGXOIGOGRBONFR-UHFFFAOYSA-N    		 C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2
    )c4scc(CCc5ccccc5)n4; C[n+]1c(cn(n1)c2cc
    c(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)C
    CCCN    		 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
    33966
    MX0    		 5 C13 H16 N2 O8 InChI=1S/C13H16N2O8/c1-5-
    4-23-12-13(22-3,14-8(16)6
    (2)9(17)18)11(21)15(12)7(
    5)10(19)20/h6,12H,4H2,1-3
    H3,(H,14,16)(H,17,18)(H,1
    9,20)/t6-,12-,13+/m1/s1;
    YBMCFSXASNJPNA-SMOQUIODSA-N    		 CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC
    1)C(=O)O; O=C1N2C(=C(C)COC2C1(OC)NC(=O)C
    (C)C(=O)O)C(=O)O; CO[C]1(NC(=O)[CH](C)C(
    O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C; CO[C@]
    1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C
    1=O)C(O)=O)C; CC1=C(N2[C@@H]([C@@](C2=O)
    (NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O    		 (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    33967
    MX1
    ZINC000012504486    		 6 C18 H18 N2 O10 InChI=1S/C18H18N2O10/c1-8
    -7-30-16(19-12(8)15(25)26
    )18(29-2,17(27)28)20-13(2
    2)11(14(23)24)9-3-5-10(21
    )6-4-9/h3-6,11,16,21H,1,7
    H2,2H3,(H,20,22)(H,23,24)
    (H,25,26)(H,27,28)/t11-,1
    6-,18-/m1/s1;
    ZTOQXKUYWZBJLG-XNAIMREJSA-N    		 CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)
    O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O; O=C(O
    )C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(
    \C(=C)CO2)C(=O)O; COC(C1N=C(C(=C)CO1)C(=
    O)O)(C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O;
    CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH
    ]2OCC(=C)C(=N2)C(O)=O)C(O)=O; CO[C@](NC(
    =O)[C@H](C(O)=O)c1ccc(O)cc1)([C@H]2OCC(=
    C)C(=N2)C(O)=O)C(O)=O    		 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID;
    MOXALACTAM (HYDROLYZED)
    33968
    MX3
    ZINC000058650025    		 0 C14 H19 N3 O4 InChI=1S/C14H19N3O4/c1-16
    (9-11-5-3-2-4-6-11)12(18)
    7-8-13(19)17(15)10-14(20)
    21/h2-6H,7-10,15H2,1H3,(H
    ,20,21);
    WPWZLRZWAPNRKX-UHFFFAOYSA-N    		 CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O; CN
    (Cc1ccccc1)C(=O)CCC(=O)N(CC(=O)O)N; O=C(
    O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C    		 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID;
    AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
    33969
    MX4
    ZINC000058650027    		 0 C13 H16 N2 O5 InChI=1S/C13H16N2O5/c14-1
    5(8-12(17)18)11(16)6-7-13
    (19)20-9-10-4-2-1-3-5-10/
    h1-5H,6-9,14H2,(H,17,18);
    SRDUWAQDKBDRDT-UHFFFAOYSA-N    		 NN(CC(O)=O)C(=O)CCC(=O)OCc1ccccc1; O=C(O
    )CN(N)C(=O)CCC(=O)OCc1ccccc1; c1ccc(cc1)
    COC(=O)CCC(=O)N(CC(=O)O)N    		 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
    33970
    MX5
    ZINC000058650028    		 0 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c16-1
    8(10-15(21)22)14(20)8-7-1
    3(19)17-9-3-5-11-4-1-2-6-
    12(11)17/h1-2,4,6H,3,5,7-
    10,16H2,(H,21,22);
    YSHCCGXJNYTHDM-UHFFFAOYSA-N    		 NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12; O
    =C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2; c1
    ccc2c(c1)CCCN2C(=O)CCC(=O)N(CC(=O)O)N    		 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID;
    {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID
    33971
    MX7
    ZINC000085556566    		 1 C39 H73 O8 P InChI=1S/C39H73O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h17-20,37H,3-16,21-3
    6H2,1-2H3,(H2,42,43,44)/b
    19-17-,20-18-/t37-/m1/s1;
    MHUWZNTUIIFHAS-DSSVUWSHSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    C(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC\C=C/CC
    CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CC
    CCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(
    =O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=C
    CCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@
    H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
    C; O=C(OC(COP(=O)(O)O)COC(=O)CCCCCCC\C=C
    /CCCCCCCC)CCCCCCC\C=C/CCCCCCCC    		 (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate;
    dioleoyl-phosphatidic acid
    33972
    MX8
    CHEMBL4795671    		 1 C18 H28 N2 O4 InChI=1S/C18H28N2O4/c1-4-
    5-6-7-12-24-15-10-8-14(9-
    11-15)17(21)19-16(13(2)3)
    18(22)20-23/h8-11,13,16,2
    3H,4-7,12H2,1-3H3,(H,19,2
    1)(H,20,22)/t16-/m0/s1;
    GUGHZGUQZCBZHP-INIZCTEOSA-N    		 CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NO;
    CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O
    )NO; CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C
    (=O)NO    		 4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
    33973
    MX9    		 1 C17 H15 N O4 InChI=1S/C17H15NO4/c1-10-
    4-2-5-11(8-10)9-22-17(21)
    13-7-3-6-12-14(13)18-16(2
    0)15(12)19/h2-8,15,19H,9H
    2,1H3,(H,18,20)/t15-/m1/s
    1;
    BWTXNZHOZOMCDB-OAHLLOKOSA-N    		 Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)C3O; Cc
    1cccc(c1)COC(=O)c2cccc3c2NC(=O)[C@@H]3O;
    Cc1cccc(c1)COC(=O)c1cccc2c1NC(=O)C2O; C
    c1cccc(COC(=O)c2cccc3[CH](O)C(=O)Nc23)c1
    ; Cc1cccc(COC(=O)c2cccc3[C@@H](O)C(=O)Nc
    23)c1    		 (3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
    33974
    MXA
    CHEMBL7492
    DB03695
    ZINC000000000640    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-9-
    11(6-10-7-12(23-2)4-5-13(
    10)24-3)8-20-16-14(9)15(1
    8)21-17(19)22-16/h4-5,7-8
    H,6H2,1-3H3,(H4,18,19,20,
    21,22);
    VJXSSYDSOJBUAV-UHFFFAOYSA-N    		 n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC;
    COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1;
    Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC    		 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
    33975
    MXB    		 1 C18 H21 N7 O2 InChI=1S/C18H21N7O2/c1-14
    -19-8-10-24(14)12-16-13-2
    5(23-22-16)9-7-17(21-18(2
    6)11-20-27)15-5-3-2-4-6-1
    5/h2-6,8,10-11,13,17,27H,
    7,9,12H2,1H3,(H,21,26)/b2
    0-11+/t17-/m1/s1;
    ZMAXDRHDDCRKQC-MLHZQLSASA-N    		 Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3
    )nn2; Cc1nccn1Cc2cn(nn2)CC[C@H](c3ccccc3
    )NC(=O)/C=N/O; Cc1nccn1Cc2cn(nn2)CCC(c3c
    cccc3)NC(=O)C=NO; Cc1nccn1Cc2cn(CC[C@@H]
    (NC(=O)\C=N\O)c3ccccc3)nn2    		 (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide;
    (2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
    33976
    MXC
    ZINC000058650896    		 2 C16 H18 N4 O8 S InChI=1S/C16H18N4O8S/c1-1
    6(29(26)27,7-28-15(18)25)
    11(14(23)24)19-13-9(6-21)
    5-10-4-8(12(17)22)2-3-20(
    10)13/h2-6,11,19H,7H2,1H3
    ,(H2,17,22)(H2,18,25)(H,2
    3,24)(H,26,27)/t11-,16-/m
    0/s1;
    WVRCRSIVCWLCEG-ZBEGNZNMSA-N    		 CC(COC(=O)N)(C(C(=O)O)Nc1c(cc2n1ccc(c2)C
    (=O)N)C=O)S(=O)O; C[C@](COC(=O)N)([C@H](
    C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)[S@](
    =O)O; O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc
    1cc(ccn12)C(=O)N)C=O)N; C[C](COC(N)=O)([
    CH](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S]
    (O)=O; C[C@](COC(N)=O)([C@@H](Nc1n2ccc(c
    c2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O    		 (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid
    33977
    MXD
    CHEMBL802
    DB00350
    ZINC000000001735    		 3 C9 H15 N5 O InChI=1S/C9H15N5O/c10-7-6
    -8(12-9(11)14(7)15)13-4-2
    -1-3-5-13/h6H,1-5,10H2,(H
    2,11,12);
    ZFMITUMMTDLWHR-UHFFFAOYSA-N    		 c1c([n+](c(nc1N2CCCCC2)N)[O-])N; Nc1cc(n
    c(N)[n+]1[O-])N2CCCCC2; [O-][n+]1c(nc(cc
    1N)N2CCCCC2)N    		 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE;
    MINOXIDIL
    33978
    MXE
    CHEMBL444144
    DB02806
    ZINC000001591817    		 38 C3 H8 O2 InChI=1S/C3H8O2/c1-5-3-2-
    4/h4H,2-3H2,1H3;
    XNWFRZJHXBZDAG-UHFFFAOYSA-N    		 COCCO; OCCOC 2-METHOXYETHANOL
    33979
    MXF
    ZINC000058650143    		 2 C17 H22 N4 O7 S InChI=1S/C17H22N4O7S/c1-1
    7(29(26)27,10-28-16(25)19
    -6-5-18)13(15(23)24)20-14
    -11(9-22)8-12-4-2-3-7-21(
    12)14/h2-4,7-9,13,20H,5-6
    ,10,18H2,1H3,(H,19,25)(H,
    23,24)(H,26,27)/t13-,17-/
    m0/s1;
    UGXGYKKZKHIUJW-GUYCJALGSA-N    		 CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2
    )C=O)S(=O)O; C[C](COC(=O)NCCN)([CH](Nc1n
    2ccccc2cc1C=O)C(O)=O)[S](O)=O; C[C@](COC
    (=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=
    O)[S](O)=O; C[C@](COC(=O)NCCN)([C@H](C(=
    O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O; O=C(O
    )C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=
    O)NCCN    		 (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid;
    penam sulfone SA3-53, open form
    33980
    MXG
    ZINC000015853296    		 2 C24 H36 N6 O9 S InChI=1S/C24H36N6O9S/c1-1
    2-11-40-22(30-19(12)24(38
    )39)17(10-31)29-21(35)15(
    6-4-5-9-25)27-18(33)8-7-1
    6(23(36)37)28-20(34)13(2)
    26-14(3)32/h10,13,15-17,2
    2H,1,4-9,11,25H2,2-3H3,(H
    ,26,32)(H,27,33)(H,28,34)
    (H,29,35)(H,36,37)(H,38,3
    9)/t13-,15-,16+,17+,22+/m
    0/s1;
    BZBLEHRBZDVRSG-JKCYHXNASA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN
    )C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=
    O)O)C(=O)O)NC(=O)C; CC(C(=O)NC(CCC(=O)NC
    (CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O
    )C(=O)O)NC(=O)C; O=C(NC(C(=O)NC(C(=O)O)C
    CC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=
    O)O)CCCCN)C)C; C[CH](NC(C)=O)C(=O)N[CH](
    CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1S
    CC(=C)C(=N1)C(O)=O)C(O)=O; C[C@H](NC(C)=
    O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)
    N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O
    )=O    		 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
    33981
    MXH
    CHEMBL5206845    		 2 C33 H41 F N6 O5 S InChI=1S/C33H41FN6O5S/c1-
    33(2,3)38-32(43)37-26-12-
    14-40(15-13-26)31(42)29(1
    7-21-6-4-8-24(16-21)30(35
    )36)39-46(44,45)27-9-5-7-
    22(18-27)23-10-11-25(20-4
    1)28(34)19-23/h4-11,16,18
    -19,26,29,39,41H,12-15,17
    ,20H2,1-3H3,(H3,35,36)(H2
    ,37,38,43)/t29-/m0/s1;
    FQLCVDCDDCIBQS-LJAQVGFWSA-N    		 CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)C(Cc2cccc(
    c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4
    )F)CO; CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@
    H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(
    c3)c4ccc(CO)c(F)c4; [H]/N=C(/c1cccc(c1)C
    [C@@H](C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)NS
    (=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO)\N; CC
    (C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc
    (c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(C
    O)c(F)c4    		 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea;
    (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide
    33982
    MXI
    CHEMBL2030513
    ZINC000084757694    		 6 C23 H24 N4 O InChI=1S/C23H24N4O/c1-23(
    2,3)22-26-20(21(27-22)17-
    9-10-25-19(24)13-17)16-6-
    5-15-12-18(28-4)8-7-14(15
    )11-16/h5-13H,1-4H3,(H2,2
    4,25)(H,26,27);
    KTHRIEHJGYTJED-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4
    )C(C)(C)C; CC(C)(C)c1[nH]c(c(n1)c2ccc3cc
    (ccc3c2)OC)c4ccnc(c4)N    		 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE
    33983
    MXJ
    CHEMBL4475795    		 1 C16 H22 Cl F N4 O2 InChI=1S/C16H22ClFN4O2/c1
    -2-5-20-16(24)22-8-10(6-1
    1(19)9-22)15(23)21-12-3-4
    -13(17)14(18)7-12/h3-4,7,
    10-11H,2,5-6,8-9,19H2,1H3
    ,(H,20,24)(H,21,23)/t10-,
    11+/m0/s1;
    HYGODLCYAHQHCD-WDEREUQCSA-N    		 CCCNC(=O)N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CC(C
    2)N; CCCNC(=O)N1CC(CC(C1)N)C(=O)Nc2ccc(c
    (c2)F)Cl; CCCNC(=O)N1C[C@H](N)C[C@@H](C1
    )C(=O)Nc2ccc(Cl)c(F)c2; CCCNC(=O)N1C[CH]
    (N)C[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2; CCCNC
    (=O)N1C[C@H](C[C@H](C1)N)C(=O)Nc2ccc(c(c
    2)F)Cl    		 (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
    33984
    MXK    		 1 C18 H21 N7 O2 InChI=1S/C18H21N7O2/c1-14
    -19-8-10-24(14)12-16-13-2
    5(23-22-16)9-7-17(21-18(2
    6)11-20-27)15-5-3-2-4-6-1
    5/h2-6,8,10-11,13,17,27H,
    7,9,12H2,1H3,(H,21,26)/b2
    0-11+/t17-/m0/s1;
    ZMAXDRHDDCRKQC-PBGVMVHZSA-N    		 Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3
    )nn2; Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O
    )c3ccccc3)nn2; Cc1nccn1Cc2cn(nn2)CCC(c3c
    cccc3)NC(=O)C=NO; Cc1nccn1Cc2cn(nn2)CC[C
    @@H](c3ccccc3)NC(=O)/C=N/O    		 (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e;
    2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
    33985
    MXL
    CHEMBL519374
    DB04342
    ZINC000003831157    		 0 C20 H20 N6 O9 S InChI=1S/C20H20N6O9S/c1-2
    5-19(22-23-24-25)36-8-10-
    7-35-18-20(34-2,17(33)26(
    18)13(10)16(31)32)21-14(2
    8)12(15(29)30)9-3-5-11(27
    )6-4-9/h3-6,12,18,27H,7-8
    H2,1-2H3,(H,21,28)(H,29,3
    0)(H,31,32)/t12-,18-,20+/
    m1/s1;
    JWCSIUVGFCSJCK-LIUKBUMOSA-N    		 Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC
    (=O)[C@@H](c4ccc(cc4)O)C(=O)O)OC)OC2)C(=
    O)O; Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)
    C(c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O; O=C2
    N1C(=C(COC1C2(OC)NC(=O)C(c3ccc(O)cc3)C(=
    O)O)CSc4nnnn4C)C(=O)O; CO[C]1(NC(=O)[CH]
    (C(O)=O)c2ccc(O)cc2)[CH]3OCC(=C(N3C1=O)C
    (O)=O)CSc4nnnn4C; CO[C@]1(NC(=O)[C@H](C(
    O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O
    )=O)CSc4nnnn4C    		 MOXALACTAM;
    7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
    33986
    MXM
    CHEMBL599
    DB00814
    ZINC000013129998    		 6 C14 H13 N3 O4 S2 InChI=1S/C14H13N3O4S2/c1-
    8-7-15-14(22-8)16-13(19)1
    1-12(18)9-5-3-4-6-10(9)23
    (20,21)17(11)2/h3-7,18H,1
    -2H3,(H,15,16,19);
    ZRVUJXDFFKFLMG-UHFFFAOYSA-N    		 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(
    C)cn3; O=C(Nc1ncc(s1)C)C3=C(O)c2ccccc2S(
    =O)(=O)N3C; Cc1cnc(s1)NC(=O)C2=C(c3ccccc
    3S(=O)(=O)N2C)O    		 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide;
    Meloxicam
    33987
    MXN
    ZINC000008100870    		 24 C8 H7 N O InChI=1S/C8H7NO/c9-6-8(10
    )7-4-2-1-3-5-7/h1-5,8,10H
    /t8-/m0/s1;
    NNICRUQPODTGRU-QMMMGPOBSA-N    		 O[CH](C#N)c1ccccc1; O[C@@H](C#N)c1ccccc1
    ; c1ccc(cc1)C(C#N)O; N#CC(O)c1ccccc1; c1
    ccc(cc1)[C@H](C#N)O    		 (2R)-hydroxy(phenyl)ethanenitrile;
    (R)-mandelonitrile
    33988
    MXO    		 1 C18 H20 N6 O3 S InChI=1S/C18H20N6O3S/c1-2
    8(26,27)22-15-4-2-14(3-5-
    15)12-18(25)24-10-8-23(9-
    11-24)17-7-6-16(13-19)20-
    21-17/h2-7,22H,8-12H2,1H3;
    LHSUDPHLKGVUSJ-UHFFFAOYSA-N    		 O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1c
    cc(C#N)nn1; C[S](=O)(=O)Nc1ccc(CC(=O)N2C
    CN(CC2)c3ccc(nn3)C#N)cc1; CS(=O)(=O)Nc1c
    cc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N    		 N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
    33989
    MXP
    CHEMBL184023
    DB08226
    ZINC000028382402    		 4 C23 H31 N O6 InChI=1S/C23H31NO6/c1-5-6
    -10-16(2)12-13-17(3)21(26
    )20-19(25)15-18(30-22(20)
    27)11-8-7-9-14-24-23(28)2
    9-4/h9,12-15,25H,5-8,10-1
    1H2,1-4H3,(H,24,28)/b14-9
    +,16-12+,17-13+;
    QBIHIGNYQFSBGW-NOTXRLOZSA-N    		 CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)CCCC=C
    NC(=O)OC)O)C; CCCCC(C)=CC=C(C)C(=O)C1=C(
    O)C=C(CCCC=CNC(=O)OC)OC1=O; CCCC/C(C)=C/
    C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)
    OC1=O; CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(O
    C1=O)CCC\C=C\NC(=O)OC)O)/C; O=C(C1=C(O)C
    =C(OC1=O)CCC\C=C\NC(=O)OC)\C(=C\C=C(/C)C
    CCC)C    		 Myxopyronin B;
    methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
    33990
    MXQ    		 20 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c17-5
    -1-2-11-3-4-13-12-6-10(7-
    15-8-12)9-16(13)14(11)18/
    h3-4,10,12,15,17H,1-2,5-9
    H2/t10-,12+/m0/s1;
    JXEXVCIRYVIYEW-CMPLNLGQSA-N    		 C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO; C1[C@H]
    2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO; OCCCC
    1=CC=C2[CH]3CNC[CH](C3)CN2C1=O; OCCCC1=C
    C=C2[C@H]3CNC[C@H](C3)CN2C1=O    		 (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
    33991
    MXR
    ZINC000098209193    		 5 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2-,13-,15+/m1/s1;
    UUIYVKJXUXGPKB-DKLFCYGSSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; O=C(O)C2=NC(C(C2SC1CC(C(=O)N
    (C)C)NC1)C)C(C=O)C(O)C; C[CH](O)[CH](C=O
    )[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)
    C)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C=O)[C
    @@H]1N=C([C@@H](S[C@@H]2CN[C@H](C2)C(=O)
    N(C)C)[C@@H]1C)C(O)=O; C[C@H]1[C@@H](C(=
    N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H
    ]2C[C@@H](NC2)C(=O)N(C)C    		 (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    meropenem bound form (tautomerism)
    33992
    MXS
    ZINC000058650899    		 1 C16 H19 N3 O7 S InChI=1S/C16H19N3O7S/c1-1
    6(2,27(24)25)12(14(21)22)
    18-13-9(8-20)6-11-7-10(4-
    5-19(11)13)17-15(23)26-3/
    h4-8,12,18H,1-3H3,(H,17,2
    3)(H,21,22)(H,24,25)/t12-
    /m0/s1;
    NSEWARQIMLZRTO-LBPRGKRZSA-N    		 COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](
    O)=O)c(C=O)cc2c1; COC(=O)Nc1ccn2c(N[C@@H
    ](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1;
    O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(
    S(=O)O)(C)C; CC(C)(C(C(=O)O)Nc1c(cc2n1cc
    c(c2)NC(=O)OC)C=O)S(=O)O; CC(C)([C@H](C(
    =O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](
    =O)O    		 (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid
    33993
    MXT
    DB08227
    ZINC000005762138    		 2 C13 H22 N2 O3 InChI=1S/C13H22N2O3/c1-12
    (2)7-9(8-13(3,4)15(12)18)
    14-10(16)5-6-11(14)17/h9,
    18H,5-8H2,1-4H3;
    ZHMZILPINCAHPK-UHFFFAOYSA-N    		 CC1(CC(CC(N1O)(C)C)N2C(=O)CCC2=O)C; CC1(
    C)CC(CC(C)(C)N1O)N2C(=O)CCC2=O; O=C1N(C(
    =O)CC1)C2CC(N(O)C(C)(C)C2)(C)C    		 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE
    33994
    MXU    		 4 C24 H35 N5 O7 InChI=1S/C24H35N5O7/c1-24
    (2,3)36-23(35)28-15-5-4-1
    0-29(22(15)34)17(11-13-6-
    7-13)21(33)27-16(18(30)19
    (25)31)12-14-8-9-26-20(14
    )32/h4-5,10,13-14,16-18,3
    0H,6-9,11-12H2,1-3H3,(H2,
    25,31)(H,26,32)(H,27,33)(
    H,28,35)/t14-,16-,17-,18+
    /m0/s1;
    WNCHATFCLSCVLN-LEUOFYLZSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O;
    CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C
    (=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N
    )=O)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C
    (CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O; C
    C(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=
    O)N)O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
    33995
    MXV
    CHEMBL5415595    		 2 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-28
    -11-9-15-16(6-5-7-18(15)2
    8)24-26-17-8-10-25-21(22(
    17)27-24)14-12-19(29-2)23
    (31-4)20(13-14)30-3/h5-13
    H,1-4H3,(H,26,27);
    LCQATVJMJZBCON-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cc
    cc5n(C)ccc45; Cn1ccc2c1cccc2c3[nH]c4ccnc
    (c4n3)c5cc(c(c(c5)OC)OC)OC    		 2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine
    33996
    MXW    		 1 C17 H20 Cl N5 O3 S InChI=1S/C17H20ClN5O3S/c1
    -27(25,26)21-14-4-2-13(3-
    5-14)12-17(24)23-10-8-22(
    9-11-23)16-7-6-15(18)19-2
    0-16/h2-7,21H,8-12H2,1H3;
    KYRURGWSFRSKIC-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3c
    cc(nn3)Cl; C[S](=O)(=O)Nc1ccc(CC(=O)N2CC
    N(CC2)c3ccc(Cl)nn3)cc1; O=C(Cc1ccc(NS(C)
    (=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1    		 N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
    33997
    MXX
    CHEMBL490867
    DB08228
    ZINC000001423886    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-7
    -11(15)14(2)13-10(17-4)6-
    5-9(16-3)12(8)13/h5-7H,1-
    4H3;
    FTGZPMFPUDKJBX-UHFFFAOYSA-N    		 COc1ccc(OC)c2C(=CC(=O)N(C)c12)C; O=C2C=C
    (c1c(OC)ccc(OC)c1N2C)C; CC1=CC(=O)N(c2c1
    c(ccc2OC)OC)C    		 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    33998
    MXY
    DB03863    		 0 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(11-2)7(10)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7-
    /m0/s1;
    YLAMTMNJXPWCQN-XUVCUMPTSA-N    		 O(C)C1C(O)C(O)C(OC1O)C; C[C@H]1[C@H]([C@
    H]([C@@H]([C@H](O1)O)OC)O)O; CO[C@@H]1[C
    @@H](O)O[C@@H](C)[C@@H](O)[C@H]1O; CC1C(
    C(C(C(O1)O)OC)O)O; CO[CH]1[CH](O)O[CH](C
    )[CH](O)[CH]1O    		 2-O-methyl-beta-L-fucopyranose;
    2-O-METHYL FUCOSE;
    2-O-methyl-beta-L-fucose;
    2-O-methyl-L-fucose;
    2-O-methyl-fucose
    33999
    MXZ
    DB04515    		 0 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(11-2)7(10)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7+
    /m0/s1;
    YLAMTMNJXPWCQN-CXNFULCWSA-N    		 O(C)C1C(O)C(O)C(OC1O)C; CO[C@@H]1[C@H](O
    )O[C@@H](C)[C@@H](O)[C@H]1O; CC1C(C(C(C(
    O1)O)OC)O)O; C[C@H]1[C@H]([C@H]([C@@H]([
    C@@H](O1)O)OC)O)O; CO[CH]1[CH](O)O[CH](C
    )[CH](O)[CH]1O    		 2-O-methyl-alpha-L-fucopyranose;
    6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE;
    2-O-methyl-alpha-L-fucose;
    2-O-methyl-L-fucose;
    2-O-methyl-fucose
    34000
    MY0
    ZINC000098209194    		 0 C6 H10 N2 O6 InChI=1S/C6H10N2O6/c7-8(2
    -5(11)12)4(10)1-3(9)6(13)
    14/h3,9H,1-2,7H2,(H,11,12
    )(H,13,14)/t3-/m0/s1;
    HVEULRKNJMQVQC-VKHMYHEASA-N    		 C(C(C(=O)O)O)C(=O)N(CC(=O)O)N; O=C(N(N)C
    C(=O)O)CC(O)C(=O)O; C([C@@H](C(=O)O)O)C(
    =O)N(CC(=O)O)N; NN(CC(O)=O)C(=O)C[C@H](O
    )C(O)=O; NN(CC(O)=O)C(=O)C[CH](O)C(O)=O    		 (2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobutanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).