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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29201
    MBM
    CHEMBL567904
    ZINC000044460288    		 3 C28 H32 N6 O4 InChI=1S/C28H32N6O4/c1-19
    -15-21-16-22(9-10-24(21)3
    8-19)30-28(32-26(36)20-7-
    6-11-29-17-20)31-23-8-2-3
    -14-34(27(23)37)18-25(35)
    33-12-4-5-13-33/h6-7,9-11
    ,15-17,23H,2-5,8,12-14,18
    H2,1H3,(H2,30,31,32,36)/t
    23-/m0/s1;
    GNYXHJVKEWBHAI-QHCPKHFHSA-N    		 Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N
    4CCCC4)C3=O)NC(=O)c5cccnc5; O=C2N(CC(=O)
    N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)
    NC(=O)c5cccnc5; Cc1cc2cc(ccc2o1)N=C(NC3C
    CCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5;
    Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)
    CC(=O)N4CCCC4)/NC(=O)c5cccnc5; Cc1oc2ccc
    (cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=
    O)NC(=O)c5cccnc5    		 N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
    29202
    MBN
    CHEMBL9113
    DB11558
    ZINC000000967534    		 20 C7 H8 InChI=1S/C7H8/c1-7-5-3-2-
    4-6-7/h2-6H,1H3;
    YXFVVABEGXRONW-UHFFFAOYSA-N    		 Cc1ccccc1; c1ccccc1C TOLUENE
    29203
    MBO
    DB03975    		 0 C7 H5 Hg O2 InChI=1S/C7H5O2.Hg/c8-7(9
    )6-4-2-1-3-5-6;/h2-5H,(H,
    8,9);;
    FVFZSVRSDNUCGG-UHFFFAOYSA-N    		 [Hg]c1ccc(C(=O)O)cc1; OC(=O)c1ccc([Hg])c
    c1; c1cc(ccc1C(=O)O)[Hg]    		 MERCURIBENZOIC ACID
    29204
    MBP
    CHEMBL272690
    DB03663
    ZINC000003814457    		 1 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-5(
    2)6(16)3-17-9-7-8(13-4-12
    -7)14-10(11)15-9/h4-5H,3H
    2,1-2H3,(H3,11,12,13,14,1
    5);
    BEXUQVHWMLPYKY-UHFFFAOYSA-N    		 O=C(C(C)C)COc1nc(nc2ncnc12)N; CC(C)C(=O)
    COc1nc(N)nc2nc[nH]c12; CC(C)C(=O)COc1c2c
    (nc[nH]2)nc(n1)N    		 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-BUTANOL
    29205
    MBQ
    DB02537
    ZINC000103549492    		 0 C20 H22 N2 O6 InChI=1S/C20H22N2O6/c1-12
    -2-4-15(5-3-12)28-11-14(6
    -7-23)22-17-9-13(8-16(21)
    20(26)27)18(24)10-19(17)2
    5/h2-7,9-10,16,22,24-25H,
    8,11,21H2,1H3,(H,26,27)/b
    14-6+/t16-/m0/s1;
    FSNBWEOGSXUNGF-CQMBDMNQSA-N    		 O=C(O)C(N)Cc2c(O)cc(O)c(N\C(=C\C=O)COc1c
    cc(cc1)C)c2; Cc1ccc(cc1)OC/C(=C\C=O)/Nc2
    cc(c(cc2O)O)C[C@@H](C(=O)O)N; Cc1ccc(OCC
    (Nc2cc(C[CH](N)C(O)=O)c(O)cc2O)=CC=O)cc1
    ; Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)
    cc2O)=C\C=O)cc1; Cc1ccc(cc1)OCC(=CC=O)Nc
    2cc(c(cc2O)O)CC(C(=O)O)N    		 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE
    29206
    MBR
    CHEMBL345248
    DB03054
    ZINC000008101061    		 57 C H Br3 InChI=1S/CHBr3/c2-1(3)4/h
    1H;
    DIKBFYAXUHHXCS-UHFFFAOYSA-N    		 C(Br)(Br)Br; BrC(Br)Br TRIBROMOMETHANE
    29207
    MBS
    DB04416
    ZINC000003581255    		 1 C20 H21 N O6 S InChI=1S/C20H21NO6S/c1-26
    -14-4-3-5-19(20(22)23)21-
    28(24,25)18-12-8-16(9-13-
    18)15-6-10-17(27-2)11-7-1
    5/h6-13,19,21H,5,14H2,1-2
    H3,(H,22,23)/t19-/m1/s1;
    QJKGJGURDPRKGW-LJQANCHMSA-N    		 COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2cc
    c(OC)cc2)C(O)=O; COCC#CC[CH](N[S](=O)(=O
    )c1ccc(cc1)c2ccc(OC)cc2)C(O)=O; COCC#CC[
    C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc
    2)OC; COCC#CCC(C(=O)O)NS(=O)(=O)c1ccc(cc
    1)c2ccc(cc2)OC; O=C(O)C(NS(=O)(=O)c2ccc(
    c1ccc(OC)cc1)cc2)CC#CCOC    		 R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID
    29208
    MBT
    CHEMBL191083
    DB08167
    ZINC000012414057    		 9 C16 H18 N3 S InChI=1S/C16H18N3S/c1-18(
    2)11-5-7-13-15(9-11)20-16
    -10-12(19(3)4)6-8-14(16)1
    7-13/h5-10H,1-4H3/q+1;
    RBTBFTRPCNLSDE-UHFFFAOYSA-N    		 CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C; [
    s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3;
    CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C    		 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM;
    METHYLENE BLUE
    29209
    MBU
    CHEMBL5190717    		 2 C30 H31 F3 N6 O InChI=1S/C30H31F3N6O/c1-4
    -38-17-25(28(36-38)30(31,
    32)33)23-14-20(16-37-12-1
    0-34-19(37)3)15-24-22(23)
    8-11-39(29(24)40)27(21-5-
    6-21)26-13-18(2)7-9-35-26
    /h7,9-10,12-15,17,21,27H,
    4-6,8,11,16H2,1-3H3/t27-/
    m0/s1;
    URNMGEJXPZLHRK-MHZLTWQESA-N    		 CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C
    H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F; CCn1
    cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H]
    (C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F; FC(F)(
    F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CC
    c21)C(c1cc(C)ccn1)C1CC1; CCn1cc(c(n1)C(F
    )(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C
    5CC5)Cn6ccnc6C; CCn1cc(c(n1)C(F)(F)F)c2c
    c(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)
    Cn6ccnc6C    		 (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    29210
    MBV
    DB04363
    ZINC000103549499    		 1 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-18(5)32(42)36-26(20)14
    -28-22(9-11-30(38)39)16(3
    )24(34-28)13-25-17(4)23(1
    0-12-31(40)41)29(35-25)15
    -27-21(8-2)19(6)33(43)37-
    27/h13-15,34H,7-12H2,1-6H
    3,(H,36,42)(H,37,43)(H,38
    ,39)(H,40,41)/b25-13-,26-
    14-,27-15-;
    OJKQMHYPQBCGFM-BMHFDQIVSA-N    		 CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)\C=C/3\C(
    =C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)CC)CCC(=O
    )O)C)C)CCC(=O)O)C; CCC1=C(C(=O)NC1=Cc2c(
    c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N
    4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C; CCC1=C(C
    )C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(
    =O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O
    )=O; CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(
    C=C4NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)
    c2CCC(O)=O    		 MESOBILIVERDIN IV ALPHA
    29211
    MBW
    CHEMBL4439259
    DB16834    		 2 C18 H20 N8 O2 InChI=1S/C18H20N8O2/c1-11
    -7-15-20-10-21-25(15)9-13
    (11)22-17-19-8-14-16(23-1
    7)26(18(27)24(14)2)12-3-5
    -28-6-4-12/h7-10,12H,3-6H
    2,1-2H3,(H,19,22,23);
    XISVSTPEXYIKJL-UHFFFAOYSA-N    		 Cc1cc2ncnn2cc1Nc3ncc4c(n3)N(C(=O)N4C)C5C
    COCC5; CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncn
    c5cc4C)ncc13    		 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
    29212
    MBX
    ZINC000299865115    		 1 C28 H34 N4 O3 S InChI=1S/C28H34N4O3S/c1-6
    -25(33)30-21-9-7-20(8-10-
    21)11-12-36-27-23(14-29)2
    2-13-28(4,5)34-17-24(22)2
    6(31-27)32-15-18(2)35-19(
    3)16-32/h6-10,18-19H,1,11
    -13,15-17H2,2-5H3,(H,30,3
    3)/t18-,19-/m0/s1;
    NFJHNJQFJCYWCB-OALUTQOASA-N    		 C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc
    4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C; C[CH
    ]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)
    cc3)c(C#N)c4CC(C)(C)OCc24; C[C@H]1CN(C[C
    @H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C
    #N)c4CC(C)(C)OCc24; CC1CN(CC(O1)C)c2c3c(
    c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3
    )(C)C    		 ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
    29213
    MBY
    CHEMBL1256031
    ZINC000064539570    		 5 C12 H15 N3 O4 S InChI=1S/C12H15N3O4S/c16-
    3-7-10(18)8(17)2-15(7)1-6
    -4-20-11-9(6)13-5-14-12(1
    1)19/h4-5,7-8,10,16-18H,1
    -3H2,(H,13,14,19)/t7-,8+,
    10-/m1/s1;
    UZJHCHSHAYEOTK-KHQFGBGNSA-N    		 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O
    )ncnc23; c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3C
    O)O)O; OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(
    O)ncnc23; c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]
    ([C@@H]([C@H]3CO)O)O; n1c(O)c2scc(c2nc1)
    CN3C(CO)C(O)C(O)C3    		 (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
    29214
    MBZ
    ZINC000058650380    		 0 C13 H17 N2 O6 P InChI=1S/C13H17N2O6P/c1-8
    -3-2-4-9-13(8)14-7-15(9)1
    2-5-10(16)11(21-12)6-20-2
    2(17,18)19/h2-4,7,10-12,1
    6H,5-6H2,1H3,(H2,17,18,19
    )/t10-,11+,12+/m0/s1;
    ZNNQATJVEJKFID-QJPTWQEYSA-N    		 Cc1cccc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP
    (=O)(O)O)O; Cc1cccc2c1ncn2C3CC(C(O3)COP(
    =O)(O)O)O; Cc1cccc2n(cnc12)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n
    2cnc1c(cccc12)C)CC3O; Cc1cccc2n(cnc12)[C
    @H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MONOPHOSPHATE
    29215
    MC
    CHEMBL295703
    ZINC000029338282    		 1 C14 H16 N4 O5 InChI=1S/C14H16N4O5/c1-4-
    8(16)13(21)7-5(3-23-14(17
    )22)9-12(20)6(15)2-18(9)1
    0(7)11(4)19/h6,12,20H,2-3
    ,15-16H2,1H3,(H2,17,22)/t
    6-,12-/m0/s1;
    XNHZZRIKMUCTHU-QTTZVWFDSA-N    		 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]
    3O)N)COC(=O)N)N; O=C1c2c(C(=O)C(N)=C1C)c
    (c3n2CC(N)C3O)COC(=O)N; CC1=C(C(=O)c2c(c
    3n(c2C1=O)CC(C3O)N)COC(=O)N)N; CC1=C(N)C
    (=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1
    =O; CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O
    )[C@@H](N)Cn3c2C1=O    		 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE;
    CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
    29216
    MC0
    ZINC000008551219    		 1 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-13,16-
    18,22,34-35H,4-9H2,1-3H3,
    (H,27,33)(H,28,36)(H,37,3
    8)(H,43,44)(H,45,46)(H2,2
    6,29,30)(H2,40,41,42)/t12
    -,13+,16+,17+,18-,22+/m0/
    s1;
    MZFOKIKEPGUZEN-IBNUZSNCSA-N    		 C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23; c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)
    (=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)N
    CCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N; CC(C(=
    O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; C[C@@H](C(=O)O)C(=O)SC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C[C@@H](C(
    O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23    		 (S)-Methylmalonyl-Coenzyme A;
    (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
    29217
    MC1    		 0 C20 H25 N3 O9 S InChI=1S/C20H27N3O9S/c1-2
    0(2)14(18(27)28)23-16(33-
    20)13(19(29)32-8-9(21)17(
    25)26)22-15(24)12-10(30-3
    )6-5-7-11(12)31-4/h5-7,9,
    13-14,16,23H,8,21H2,1-4H3
    ,(H,22,24)(H,25,26)(H,27,
    28)/p-2/t9-,13-,14-,16+/m
    0/s1;
    GFYFFUGNPVBDAK-ZHBCMPEGSA-L    		 CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O
    )c2c(cccc2OC)OC)C(=O)[O-])C; CC1([C@@H](
    N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-]
    )N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C; COc
    1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C([O-])
    =O)C(C)(C)S2)C(=O)OC[CH](N)C([O-])=O; CO
    c1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](
    C([O-])=O)C(C)(C)S2)C(=O)OC[C@H](N)C([O-
    ])=O; O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C
    (N1)C([O-])=O)(C)C)c2c(OC)cccc2OC    		 METHICILLIN ACYL-SERINE
    29218
    MC2
    CHEMBL56252
    ZINC000027738213    		 2 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c26-2
    1(15-17-7-2-1-3-8-17)23(3
    2)31-22(11-6-14-29-25(27)
    28)24(33)30-20-13-12-18-9
    -4-5-10-19(18)16-20/h1-5,
    7-10,12-13,16,21-22H,6,11
    ,14-15,26H2,(H,30,33)(H,3
    1,32)(H4,27,28,29)/t21-,2
    2-/m0/s1;
    ZNHUFUZDUQRKBB-VXKWHMMOSA-N    		 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=
    N)C(=O)Nc2ccc3ccccc3c2; N[CH](Cc1ccccc1)
    C(=O)N[CH](CCCNC(N)=N)C(=O)Nc2ccc3ccccc3
    c2; [H]N=C(N)NCCCC(C(=O)Nc1ccc2ccccc2c1)
    NC(=O)C(Cc3ccccc3)N; [H]/N=C(\N)/NCCC[C@
    @H](C(=O)Nc1ccc2ccccc2c1)NC(=O)[C@H](Cc3
    ccccc3)N; O=C(NC(C(=O)Nc2ccc1c(cccc1)c2)
    CCCNC(=[N@H])N)C(N)Cc3ccccc3    		 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
    29219
    MC3
    CHEMBL451503    		 0 C36 H72 N O8 P InChI=1S/C36H72NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-35(38)42-32-34(33-
    44-46(40,41)43-31-30-37(3
    ,4)5)45-36(39)29-27-25-23
    -21-19-17-15-13-11-9-7-2/
    h34H,6-33H2,1-5H3/t34-/m1
    /s1;
    CITHEXJVPOWHKC-UUWRZZSWSA-N    		 O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=
    O)CCCCCCCCCCCCC)CCCCCCCCCCCCC; CCCCCCCCC
    CCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C
    )(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C
    )C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=
    O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)
    CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)C
    CCCCCCCCCCCC    		 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
    29220
    MC4    		 4 C26 H41 N7 O18 P3 S InChI=1S/C26H42N7O18P3S/c
    1-13(14(2)34)25(39)55-8-7
    -28-16(35)5-6-29-23(38)20
    (37)26(3,4)10-48-54(45,46
    )51-53(43,44)47-9-15-19(5
    0-52(40,41)42)18(36)24(49
    -15)33-12-32-17-21(27)30-
    11-31-22(17)33/h11-12,15,
    18-20,24,36-37,39H,5-10H2
    ,1-4H3,(H,28,35)(H,29,38)
    (H,43,44)(H,45,46)(H2,27,
    30,31)(H2,40,41,42)/p-1/b
    25-13-/t15-,18-,19-,20+,2
    4-/m1/s1;
    HJBMSIYWKRMJGR-LURNCBTNSA-M    		 CC(=C([O-])SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)O)C(=O)C; C/C(=C(\[O-])
    /SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](
    =O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)/
    C(=O)C; CC(=O)/C(C)=C(/[O-])SCCNC(=O)CCN
    C(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CC(=O)C(C)=C([O-
    ])SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 2-METHYLACETOACETYL COA
    29221
    MC5
    ZINC000003633833    		 1 C21 H16 F N O3 S InChI=1S/C21H16FNO3S/c22-
    18-4-2-1-3-16(18)12-26-17
    -8-7-14-9-13(5-6-15(14)11
    -17)10-19-20(24)23-21(25)
    27-19/h1-9,11,19H,10,12H2
    ,(H,23,24,25)/t19-/m0/s1;
    PKWDZWYVIHVNKS-IBGZPJMESA-N    		 Fc1ccccc1COc2ccc3cc(C[CH]4SC(=O)NC4=O)cc
    c3c2; c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(
    =O)NC(=O)S4)F; Fc1ccccc1COc2ccc3cc(C[C@@
    H]4SC(=O)NC4=O)ccc3c2; Fc1ccccc1COc3ccc2
    cc(ccc2c3)CC4SC(=O)NC4=O; c1ccc(c(c1)COc
    2ccc3cc(ccc3c2)C[C@H]4C(=O)NC(=O)S4)F    		 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione;
    Netoglitazone
    29222
    MC8
    ZINC000263620626    		 0 C23 H28 N10 O13 S2 InChI=1S/C23H28N10O13S2/c
    1-23(2,19(40)41)45-30-16(
    13-9-47-20(24)28-13)18(39
    )27-10(7-34)4-26-21-31-48
    (43,46-44-21)33-22(42)32(
    6-11(36)8-35)17(29-33)12-
    3-14(37)15(38)5-25-12/h3,
    5,7,9-11,35-36,38,43H,4,6
    ,8H2,1-2H3,(H2,24,28)(H,2
    5,37)(H,26,31)(H,27,39)(H
    ,40,41)/b30-16-/t10-,11+/
    m0/s1;
    JVOPYPNERYUSGO-DXKYJFGHSA-N    		 CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN=
    C2NS(OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)
    CC(CO)O)O)C=O; CC(C)(C(=O)O)O/N=C(/c1csc
    (n1)N)\C(=O)N[C@@H](C/N=C\2/N[S@@](OO2)(
    N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)C[C@H](CO)
    O)O)C=O; CC(C)(ON=C(C(=O)N[CH](CN=C1N[S]
    (O)(OO1)N2N=C(N(C[CH](O)CO)C2=O)c3cc(O)c
    (O)cn3)C=O)c4csc(N)n4)C(O)=O; O=C(O)C(O\
    N=C(\c1nc(sc1)N)C(=O)NC(C=O)C/N=C4\OOS(O
    )(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4
    )(C)C; CC(C)(O\N=C(/C(=O)N[C@@H](CN=C1N[
    S@@](O)(OO1)N2N=C(N(C[C@@H](O)CO)C2=O)c3
    cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O    		 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid;
    MC-1
    29223
    MC9
    CHEMBL1200666
    DB02300
    ZINC000003921872    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-17(6
    -13-25(29)20-8-9-20)23-11
    -12-24-19(5-4-14-27(23,24
    )3)7-10-21-15-22(28)16-26
    (30)18(21)2/h6-7,10,13,17
    ,20,22-26,28-30H,2,4-5,8-
    9,11-12,14-16H2,1,3H3/b13
    -6+,19-7+,21-10-/t17-,22-
    ,23-,24+,25-,26+,27-/m1/s
    1;
    LWQQLNNNIPYSNX-UROSTWAQSA-N    		 C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]
    3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](
    O)C4=C; C[C@H](\C=C\[C@H](C1CC1)O)[C@H]2
    CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C
    [C@@H](C4=C)O)O)C; CC(C=CC(C1CC1)O)C2CCC
    3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C; OC4C(=C
    )/C(=C\C=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C
    )CCC23)CC(O)C4; C[CH](C=C[CH](O)C1CC1)[C
    H]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH
    ](O)C4=C    		 CALCIPOTRIOL;
    (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL;
    1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3
    29224
    MCA
    DB04045
    ZINC000008551337    		 23 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-13,16-
    18,22,34-35H,4-9H2,1-3H3,
    (H,27,33)(H,28,36)(H,37,3
    8)(H,43,44)(H,45,46)(H2,2
    6,29,30)(H2,40,41,42)/t12
    -,13-,16-,17-,18+,22-/m1/
    s1;
    MZFOKIKEPGUZEN-AGCMQPJKSA-N    		 C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23; O=C(O)C(C(=O)SCCNC(=O)CCNC(=O)C(
    O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3OP(=O)(O)O)C; C[C@H](C
    (O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23; C[C@H](C(=O)O)C(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](
    =O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c
    nc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C(=O)O)C(
    =O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O    		 METHYLMALONYL-COENZYME A
    29225
    MCB    		 0 C2 H4 O InChI=1/C2H4O/c1-2-3/h2H,
    1H3;
    IKHGUXGNUITLKF-UHFFFAOYAB    		 CC=O; O=CC METHYLENE CARBONYL GROUP
    29226
    MCD
    ZINC000195757938    		 3 C26 H42 N7 O19 P3 InChI=1S/C26H42N7O19P3/c1
    -13(25(39)40)14(34)5-4-7-
    28-16(35)6-8-29-23(38)20(
    37)26(2,3)10-49-55(46,47)
    52-54(44,45)48-9-15-19(51
    -53(41,42)43)18(36)24(50-
    15)33-12-32-17-21(27)30-1
    1-31-22(17)33/h11-13,15,1
    8-20,24,36-37H,4-10H2,1-3
    H3,(H,28,35)(H,29,38)(H,3
    9,40)(H,44,45)(H,46,47)(H
    2,27,30,31)(H2,41,42,43)/
    t13-,15+,18+,19+,20-,24+/
    m0/s1;
    NFOFXPNZJMTBQW-XSSXAYJJSA-N    		 O=C(O)C(C(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3OP(=O)(O)O)C; C[C@H](C(O)=O)C(
    =O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@
    ](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CC(C(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O)C(=O)O; C[C@@H](C(=O)CC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)
    (O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=
    O)O; C[CH](C(O)=O)C(=O)CCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23    		 METHYLMALONYL(CARBADETHIA)-COENZYME A
    29227
    MCE    		 0 C2 H5 Cl InChI=1/C2H5Cl/c1-2-3/h2H
    2,1H3;
    HRYZWHHZPQKTII-UHFFFAOYAJ    		 CCCl; ClCC CHLOROETHYL GROUP
    29228
    MCF
    CHEMBL1234234
    ZINC000043171427    		 8 C12 H18 N4 O4 S InChI=1S/C12H18N4O4S/c1-2
    1-3-7-9(18)10(19)12(20-7)
    16-5-15-8-6(17)2-13-4-14-
    11(8)16/h4-7,9-10,12,17-1
    9H,2-3H2,1H3,(H,13,14)/t6
    -,7-,9-,10-,12-/m1/s1;
    QLPPCUVJNCMYFD-SANHVUMCSA-N    		 CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O; CSC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CN
    C[C@H]3O)O)O; CSC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3[CH](O)CNC=Nc23; CSC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
    ; n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC    		 (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
    29229
    MCG
    CHEMBL257626
    DB04256
    ZINC000002559035    		 2 C10 H11 N O4 InChI=1S/C10H11NO4/c1-10(
    11,9(14)15)7-4-2-6(3-5-7)
    8(12)13/h2-5H,11H2,1H3,(H
    ,12,13)(H,14,15)/t10-/m0/
    s1;
    DNCAZYRLRMTVSF-JTQLQIEISA-N    		 C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O; CC(c1cc
    c(cc1)C(=O)O)(C(=O)O)N; C[C@@](N)(C(O)=O
    )c1ccc(cc1)C(O)=O; O=C(O)C(N)(c1ccc(C(=O
    )O)cc1)C; C[C@](c1ccc(cc1)C(=O)O)(C(=O)O
    )N    		 (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE;
    4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
    29230
    MCH
    CHEMBL44618
    DB11387
    ZINC000008214524    		 3 C H Cl3 InChI=1S/CHCl3/c2-1(3)4/h
    1H;
    HEDRZPFGACZZDS-UHFFFAOYSA-N    		 C(Cl)(Cl)Cl; ClC(Cl)Cl trichloromethane;
    Chloroform CHCl3
    29231
    MCI
    DB02706
    ZINC000263620375    		 2 C19 H19 N5 O3 S2 InChI=1S/C19H19N5O3S2/c25
    -18(14(11-28)7-6-13-4-2-1
    -3-5-13)21-17(19(26)27)16
    -9-8-15(29-16)10-24-12-20
    -22-23-24/h1-5,8-9,12,14,
    28H,6-7,10-11H2,(H,26,27)
    /t14-/m1/s1;
    DUKDFMPUZRDWLT-CQSZACIVSA-N    		 c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cn
    nn3)C(=O)O; OC(=O)C(=NC(=O)[C@@H](CS)CCc
    1ccccc1)c2sc(Cn3cnnn3)cc2; OC(=O)C(=NC(=
    O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2;
    c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)C
    n3cnnn3)C(=O)O; O=C(O)C(=N\C(=O)C(CCc1cc
    ccc1)CS)/c2sc(cc2)Cn3nnnc3    		 (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID;
    MERCAPTOCARBOXYLATE INHIBITOR
    29232
    MCJ
    ZINC000058638937    		 1 C30 H29 N3 O16 InChI=1S/C30H29N3O16/c34-
    10-16(31-25(41)13-4-1-7-1
    9(35)22(13)38)29(46)49-12
    -18(33-27(43)15-6-3-9-21(
    37)24(15)40)30(47)48-11-1
    7(28(44)45)32-26(42)14-5-
    2-8-20(36)23(14)39/h1-9,1
    6-18,34-40H,10-12H2,(H,31
    ,41)(H,32,42)(H,33,43)(H,
    44,45)/t16-,17+,18-/m0/s1;
    NTWRWGRCGVKQNS-KSZLIROESA-N    		 OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC
    (=O)c2cccc(O)c2O)C(=O)OC[CH](NC(=O)c3ccc
    c(O)c3O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC(
    CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)c2cccc
    (c2O)O)NC(=O)c3cccc(c3O)O; O=C(O)C(NC(=O
    )c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2
    O)COC(=O)C(NC(=O)c3cccc(O)c3O)CO; c1cc(c
    (c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](
    C(=O)OC[C@H](C(=O)O)NC(=O)c2cccc(c2O)O)N
    C(=O)c3cccc(c3O)O; OC[C@H](NC(=O)c1cccc(
    O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(
    =O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O    		 N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine
    29233
    MCK
    ZINC000058638940    		 1 C23 H25 N3 O13 InChI=1S/C23H25N3O13/c24-
    12(7-27)22(36)38-9-14(26-
    20(33)11-4-2-6-16(29)18(1
    1)31)23(37)39-8-13(21(34)
    35)25-19(32)10-3-1-5-15(2
    8)17(10)30/h1-6,12-14,27-
    31H,7-9,24H2,(H,25,32)(H,
    26,33)(H,34,35)/t12-,13-,
    14-/m0/s1;
    AVZOYWMPRGKOPV-IHRRRGAJSA-N    		 N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)
    C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O; c
    1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=
    O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O; c1cc(c(
    c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)
    C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O;
    O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(
    =O)c2cccc(O)c2O)COC(=O)C(N)CO; N[C@@H](C
    O)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O
    C[C@H](NC(=O)c2cccc(O)c2O)C(O)=O    		 N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine
    29234
    MCL    		 0 C9 H16 N2 O4 InChI=1S/C9H16N2O4/c1-6(8
    (12)13)11-5-3-2-4-7(10)9(
    14)15/h7H,2-5,10H2,1H3,(H
    ,12,13)(H,14,15)/b11-6+/t
    7-/m0/s1;
    JXBWDTJQFXOTMZ-KEXZDQNZSA-N    		 CC(=NCCCC[CH](N)C(O)=O)C(O)=O; CC(=NCCCC
    [C@H](N)C(O)=O)C(O)=O; C/C(=N\CCCC[C@@H]
    (C(=O)O)N)/C(=O)O; NC(CCCC\N=C(/C)C(O)=O
    )C(=O)O; CC(=NCCCCC(C(=O)O)N)C(=O)O    		 NZ-(1-CARBOXYETHYL)-LYSINE
    29235
    MCM
    CHEMBL270672
    DB08168
    ZINC000000057949    		 20 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-4-
    10(12)13-9-5-7(11)2-3-8(6
    )9/h2-5H,11H2,1H3;
    GLNDAGDHSLMOKX-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2)N; CC1=CC(=O)Oc2cc
    (N)ccc12; O=C2Oc1cc(ccc1C(=C2)C)N    		 7-AMINO-4-METHYL-CHROMEN-2-ONE;
    7-AMINO-4-METHYLCOUMARIN
    29236
    MCN
    ZINC000263620965    		 47 C19 H22 N8 O13 P2 S2 InChI=1S/C19H22N8O13P2S2/
    c20-7-1-2-27(19(31)22-7)1
    7-11(29)10(28)5(39-17)3-3
    6-41(32,33)40-42(34,35)37
    -4-6-12(43)13(44)8-16(38-
    6)24-14-9(23-8)15(30)26-1
    8(21)25-14/h1-2,5-6,10-11
    ,17,28-29,43-44H,3-4H2,(H
    ,32,33)(H,34,35)(H2,20,22
    ,31)(H3,21,24,25,26,30)/t
    5-,6-,10-,11-,17-/m1/s1;
    RBWYFPNWTRZKKZ-LOIMWUFNSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OCC3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)
    O3)S)S)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@
    H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4
    nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)
    S)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3Oc4nc5nc(N)nc(O
    )c5nc4C(=C3S)S)[CH](O)[CH]2O; O=P(O)(OCC
    1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)
    OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O    		 PTERIN CYTOSINE DINUCLEOTIDE
    29237
    MCO
    CHEMBL434965
    ZINC000000020226    		 14 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-6(5
    -14)8(11)10-4-2-3-7(10)9(
    12)13/h6-7,14H,2-5H2,1H3,
    (H,12,13)/t6-,7-/m1/s1;
    FAKRSMQSSFJEIM-RNFRBKRXSA-N    		 C[CH](CS)C(=O)N1CCC[CH]1C(O)=O; C[C@H](C
    S)C(=O)N1CCC[C@@H]1C(O)=O; OC(=O)C1CCCN1
    C(=O)C(C)CS; CC(CS)C(=O)N1CCCC1C(=O)O; C
    [C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O    		 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
    29238
    MCP
    ZINC000006468261    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-5-2-
    3-8-6(4-5)7(9)10/h5-6,8H,
    2-4H2,1H3,(H,9,10)/t5-,6-
    /m1/s1;
    UQHCHLWYGMSPJC-PHDIDXHHSA-N    		 C[CH]1CCN[CH](C1)C(O)=O; C[C@@H]1CCN[C@H
    ](C1)C(=O)O; O=C(O)C1NCCC(C)C1; CC1CCNC(
    C1)C(=O)O; C[C@@H]1CCN[C@H](C1)C(O)=O    		 2-CARBOXY-4-METHYLPIPERIDINE
    29239
    MCQ
    ZINC000584905628    		 0 C18 H25 N3 O5 S2 InChI=1S/C18H25N3O5S2/c1-
    27-8-6-13(19)17-20-15(18(
    26)21(17)10-14(24)25)16(2
    8-9-7-22)11-2-4-12(23)5-3
    -11/h2-5,13,15-16,22-23H,
    6-10,19H2,1H3,(H,24,25)/t
    13-,15-,16+/m1/s1;
    UHNJBECKZOYAMH-BMFZPTHFSA-N    		 CSCCC(C1=NC(C(=O)N1CC(=O)O)[C@H](c2ccc(c
    c2)O)SCCO)N; CSCC[C@@H](N)C1=N[C@H]([C@@
    H](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O; CSCC
    C(C1=NC(C(=O)N1CC(=O)O)C(c2ccc(cc2)O)SCC
    O)N; C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2
    ccc(O)cc2)SCCO; CSCC[CH](N)C1=N[CH]([CH]
    (SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O    		 {(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    29240
    MCR
    CHEMBL116455
    DB15429
    ZINC000004658574    		 4 C2 H4 O2 S InChI=1S/C2H4O2S/c3-2(4)1
    -5/h5H,1H2,(H,3,4);
    CWERGRDVMFNCDR-UHFFFAOYSA-N    		 C(C(=O)O)S; O=C(O)CS; OC(=O)CS SULFANYLACETIC ACID;
    MERCAPTOACETIC ACID
    29241
    MCS
    ZINC000058638942    		 0 C6 H9 N O5 S InChI=1S/C6H9NO5S/c7-3(6(
    11)12)2-13-5(10)1-4(8)9/h
    3H,1-2,7H2,(H,8,9)(H,11,1
    2)/t3-/m0/s1;
    SAKROQSNEZIDKV-VKHMYHEASA-N    		 N[C@@H](CSC(=O)CC(O)=O)C(O)=O; C([C@@H](
    C(=O)O)N)SC(=O)CC(=O)O; O=C(O)C(N)CSC(=O
    )CC(=O)O; C(C(C(=O)O)N)SC(=O)CC(=O)O; N[
    CH](CSC(=O)CC(O)=O)C(O)=O    		 MALONYL CYSTEINE
    29242
    MCT
    CHEMBL158766
    DB04120
    ZINC000013512210    		 20 C7 H8 O2 InChI=1S/C7H8O2/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    ZBCATMYQYDCTIZ-UHFFFAOYSA-N    		 Cc1ccc(c(c1)O)O; Oc1ccc(cc1O)C; Cc1ccc(O
    )c(O)c1    		 4-METHYLCATECHOL;
    4-METHYL-1,2-BENZENEDIOL
    29243
    MCU
    ZINC000077303174    		 1 C8 H14 O7 InChI=1S/C8H14O7/c1-13-5-
    3(9)4(10)7(11)15-6(5)8(12
    )14-2/h3-7,9-11H,1-2H3/t3
    -,4-,5+,6+,7-/m1/s1;
    MKGHDZIEKZPBCZ-ULQPCXBYSA-N    		 O=C(OC)C1OC(O)C(O)C(O)C1OC; CO[C@H]1[C@H
    ](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC; CO
    [CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(=O)OC;
    CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=
    O)OC)O)O)O; COC1C(C(C(OC1C(=O)OC)O)O)O    		 methyl 4-O-methyl-beta-D-glucopyranuronate;
    methyl (2S,3S,4R,5R,6R)-3-methoxy-4,5,6-tris(oxidanyl)oxane-2-carboxylate
    29244
    MCV
    CHEMBL107023
    ZINC000005889010    		 4 C16 H18 N4 O2 S InChI=1S/C16H18N4O2S/c1-2
    1-11-5-6-12(22-2)9(7-11)3
    -4-10-8-23-15-13(10)14(17
    )19-16(18)20-15/h5-8H,3-4
    H2,1-2H3,(H4,17,18,19,20);
    XJFDLPAAAIBWID-UHFFFAOYSA-N    		 COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC; C
    Oc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1; n1
    c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N    		 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
    29245
    MCW
    CHEMBL430845
    ZINC000001603220    		 0 C7 H6 O3 InChI=1S/C7H6O3/c1-10-7-4
    -5(8)2-3-6(7)9/h2-4H,1H3;
    ZJKWJHONFFKJHG-UHFFFAOYSA-N    		 COC1=CC(=O)C=CC1=O; O=C1C=CC(=O)C=C1OC 2-methoxycyclohexa-2,5-diene-1,4-dione
    29246
    MCX
    ZINC000060392889    		 1 C30 H51 N5 O5 InChI=1S/C30H51N5O5/c1-28
    (2,3)23(33-27(40)34-30(6)
    13-8-7-9-14-30)26(39)35-1
    6-18-20(29(18,4)5)21(35)2
    5(38)32-19(22(36)24(31)37
    )15-17-11-10-12-17/h17-23
    ,36H,7-16H2,1-6H3,(H2,31,
    37)(H,32,38)(H2,33,34,40)
    /t18-,19-,20-,21-,22+,23+
    /m0/s1;
    WDNKLUIQDGESNW-CSCWZEDUSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3
    (CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C;
    CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)N[C@@H](
    CC4CCC4)[C@H](C(=O)N)O)C; CC(C)(C)[CH](N
    C(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]
    2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C
    ; CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)
    N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CC
    C4)[C@@H](O)C(N)=O)C3(C)C; O=C(N3C(C(=O)
    NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC
    (=O)NC4(C)CCCCC4)C(C)(C)C    		 (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    Boceprevir derivative, bound form
    29247
    MCY
    CHEMBL1234242
    ZINC000001303441    		 2 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c1-5-
    3-13(10(16)12-9(5)11)8-2-
    6(15)7(4-14)17-8/h3,6-8,1
    4-15H,2,4H2,1H3,(H2,11,12
    ,16)/t6-,7+,8+/m0/s1;
    LUCHPKXVUGJYGU-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)
    N=C1N; CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([
    C@H](O2)CO)O; O=C1N=C(N)C(=CN1C2OC(C(O)C
    2)CO)C; CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)N=
    C1N    		 5-METHYL-2'-DEOXYCYTIDINE
    29248
    MCZ
    CHEMBL333950
    ZINC000004474617    		 1 C26 H42 O4 InChI=1S/C26H42O4/c1-17-2
    0(15-21(27)16-24(17)28)9-
    8-19-7-6-12-26(5)22(10-11
    -23(19)26)18(2)30-14-13-2
    5(3,4)29/h8-9,18,21-24,27
    -29H,1,6-7,10-16H2,2-5H3/
    b19-8+,20-9-/t18-,21+,22+
    ,23-,24-,26+/m0/s1;
    DTXXSJZBSTYZKE-ZDQKKZTESA-N    		 C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C[CH](O)C3=C; OC3C(=C)\C
    (=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12
    )CC(O)C3; CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C
    3=C)O)O)C)OCCC(C)(C)O; C[C@@H]([C@H]1CC[
    C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@
    @H](C3=C)O)O)C)OCCC(C)(C)O; C[C@H](OCCC(
    C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=
    C3/C[C@@H](O)C[C@H](O)C3=C    		 (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol;
    Maxacalcitol
    29249
    MD0    		 1 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(2
    -3-7)5(8)6(9)10/h4-5H,2-3
    ,7-8H2,1H3,(H,9,10)/t4-,5
    -/m1/s1;
    HYUPFEBCCJWDJX-RFZPGFLSSA-N    		 C[CH](CCN)[CH](N)C(O)=O; C[C@H](CCN)[C@@
    H](N)C(O)=O; CC(CCN)C(C(=O)O)N; C[C@H](C
    CN)[C@H](C(=O)O)N; O=C(O)C(N)C(CCN)C    		 5-amino-D-isoleucine
    29250
    MD1
    ZINC000195826882    		 47 C20 H26 N10 O13 P2 S2 InChI=1S/C20H26N10O13P2S2
    /c21-19-26-14-8(16(34)28-
    19)25-5(1-23-14)12(46)13(
    47)6(31)2-40-44(36,37)43-
    45(38,39)41-3-7-10(32)11(
    33)18(42-7)30-4-24-9-15(3
    0)27-20(22)29-17(9)35/h1,
    4-7,10-11,18,25,31-33,46-
    47H,2-3H2,(H,36,37)(H,38,
    39)(H3,21,26,28,34)(H3,22
    ,27,29,35)/b13-12-/t5-,6-
    ,7-,10-,11-,18-/m1/s1;
    IRGDLSAXQOKWLX-XHEYTWMPSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[P@](=O)(O)OC[C@H](/C(=C(\[C
    @H]4C=NC5=C(N4)C(=O)NC(=N5)N)/S)/S)O)O)O
    )N=C(NC2=O)N; O=C2NC(=NC=1N=CC(NC=12)C(/
    S)=C(/S)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(n4
    cnc3c4N=C(N)NC3=O)C(O)C5O)N; NC1=NC2=C(N
    [CH](C=N2)C(S)=C(S)[CH](O)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cn
    c5C(=O)NC(=Nc45)N)C(=O)N1; NC1=NC2=C(N[C
    @H](C=N2)C(\S)=C(S)/[C@H](O)CO[P](O)(=O)
    O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]
    3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1; c1nc2c
    (n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(=
    C(C4C=NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O)O)N
    =C(NC2=O)N    		 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
    29251
    MD2
    CHEMBL417844
    DB04188
    ZINC000003874176    		 4 C12 H20 N2 InChI=1S/C12H20N2/c1-3-5-
    9-13-11-7-8-12-14-10-6-4-
    2/h5-6,13-14H,1-2,7-12H2;
    IKSQCMLJDHRWOA-UHFFFAOYSA-N    		 C(=C\CNCCCCNC/C=C=C)=C; C=C=CCNCCCCNCC=C
    =C; [CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]    		 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE;
    MDL72527
    29252
    MD3
    CHEMBL2030872
    ZINC000084669901    		 1 C16 H15 N O5 S InChI=1S/C16H15NO5S/c18-1
    4(16(21)22)17-13(15(19)20
    )9-23-8-10-5-6-11-3-1-2-4
    -12(11)7-10/h1-7,13H,8-9H
    2,(H,17,18)(H,19,20)(H,21
    ,22)/t13-/m0/s1;
    TUTBXYUXRIILSH-ZDUSSCGKSA-N    		 OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)
    =O; O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc
    1)c2; c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)N
    C(=O)C(=O)O; OC(=O)[CH](CSCc1ccc2ccccc2c
    1)NC(=O)C(O)=O; c1ccc2cc(ccc2c1)CSCC(C(=
    O)O)NC(=O)C(=O)O    		 N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
    29253
    MD4
    ZINC000263620566    		 4 C16 H22 N5 InChI=1S/C16H22N5/c1-21(2
    )14-3-4-15(21)10-13(9-14)
    20-11-16(18-19-20)12-5-7-
    17-8-6-12/h5-8,11,13-15H,
    3-4,9-10H2,1-2H3/q+1/t13-
    ,14-,15+;
    IRDLJZVYUZKXLE-QKDCVEJESA-N    		 C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4c
    cncc4)C; n1nn(cc1c2ccncc2)C4CC3CCC([N+]3
    (C)C)C4; C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n
    3cc(nn3)c4ccncc4; C[N+]1(C)[CH]2CC[CH]1C
    C(C2)n3cc(nn3)c4ccncc4; C[N+]1(C2CCC1CC(
    C2)n3cc(nn3)c4ccncc4)C    		 (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
    29254
    MD5
    CHEMBL2030869
    ZINC000084653793    		 1 C12 H12 N2 O7 S InChI=1S/C12H12N2O7S/c15-
    10(12(18)19)13-9(11(16)17
    )6-22-5-7-2-1-3-8(4-7)14(
    20)21/h1-4,9H,5-6H2,(H,13
    ,15)(H,16,17)(H,18,19)/t9
    -/m0/s1;
    OBSYIMVMIJBTMQ-VIFPVBQESA-N    		 OC(=O)[CH](CSCc1cccc(c1)[N+]([O-])=O)NC(
    =O)C(O)=O; c1cc(cc(c1)[N+](=O)[O-])CSC[C
    @@H](C(=O)O)NC(=O)C(=O)O; c1cc(cc(c1)[N+
    ](=O)[O-])CSCC(C(=O)O)NC(=O)C(=O)O; O=[N
    +]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O
    )O; OC(=O)[C@H](CSCc1cccc(c1)[N+]([O-])=
    O)NC(=O)C(O)=O    		 N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
    29255
    MD6
    CHEMBL1256568
    ZINC000033978615    		 2 C8 H8 N2 O4 InChI=1S/C8H8N2O4/c11-5-2
    -1-3-9-7(5)8(14)10-4-6(12
    )13/h1-3,11H,4H2,(H,10,14
    )(H,12,13);
    IZQMRNMMPSNPJM-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncccc1O; O=C(c1ncccc1O)NC
    C(=O)O; c1cc(c(nc1)C(=O)NCC(=O)O)O    		 N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
    29256
    MD7
    CHEMBL142996
    DB08169
    ZINC000100036435    		 1 C19 H16 N2 O2 InChI=1S/C19H16N2O2/c20-1
    2-17(18(22)15-6-7-15)19(2
    3)21-16-10-8-14(9-11-16)1
    3-4-2-1-3-5-13/h1-5,8-11,
    15,22H,6-7H2,(H,21,23)/b1
    8-17-;
    CAGGGMPTWTUYHZ-ZCXUNETKSA-N    		 O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)c
    c3; c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3
    )O)C#N; c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(
    /C3CC3)\O)/C#N; OC(C1CC1)=C(C#N)C(=O)Nc2
    ccc(cc2)c3ccccc3; OC(/C1CC1)=C(/C#N)C(=O
    )Nc2ccc(cc2)c3ccccc3    		 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide;
    N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacrylamide
    29257
    MD8    		 2 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c22-1
    8(13-15-5-2-1-3-6-15)21(2
    7)24-12-4-7-19(24)20(26)2
    3-14-16-8-10-17(25)11-9-1
    6/h1-3,5-6,8-11,18-19,25H
    ,4,7,12-14,22H2,(H,23,26)
    /t18-,19+/m1/s1;
    FQTMKKZTHOHYNU-MOPGFXCFSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc
    3)O)N; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(
    =O)NCc3ccc(O)cc3; N[C@H](Cc1ccccc1)C(=O)
    N2CCC[C@H]2C(=O)NCc3ccc(O)cc3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3
    )O)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
    29258
    MD9    		 1 C30 H28 Mg N4 O4 InChI=1S/C30H30N4O4.Mg/c1
    -15-9-20-12-25-17(3)21(5-
    7-29(35)36)27(33-25)14-28
    -22(6-8-30(37)38)18(4)26(
    34-28)13-24-16(2)10-19(32
    -24)11-23(15)31-20;/h9-14
    H,5-8H2,1-4H3,(H4,31,32,3
    3,34,35,36,37,38);/q;+2/p
    -2/b19-11-,20-12-,23-11-,
    24-13-,25-12-,26-13-,27-1
    4-,28-14-;;
    WOJNEAWSXKLRSI-RWRCOHKGSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]
    36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C
    )C)CCC(=O)O; CC1=CC2=Cc3n4[Mg][N@@]5C(=C
    C1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C
    )C(=C6C)CCC(O)=O; O=C(O)CCC=1C2=Cc4c(c(c
    3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n
    34)(N5=6)N78)C)C)C)CCC(=O)O; CC1=CC2=Cc3
    n4[Mg][N]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4
    c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O    		 Magnesium deuteroporphyrin IX
    29259
    MDA    		 0 C7 H14 O4 InChI=1S/C7H14O4/c1-4-6(9
    )7(2,10)3-5(8)11-4/h4-6,8
    -10H,3H2,1-2H3/t4-,5-,6-,
    7+/m1/s1;
    YQLFLCVNXSPEKQ-GBNDHIKLSA-N    		 CC1C(C(CC(O1)O)(C)O)O; C[C@H]1O[C@@H](O)
    C[C@](C)(O)[C@@H]1O; C[C@@H]1[C@H]([C@@]
    (C[C@@H](O1)O)(C)O)O; OC1(C)C(O)C(OC(O)C
    1)C; C[CH]1O[CH](O)C[C](C)(O)[CH]1O    		 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranose;
    2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE;
    2,6-dideoxy-3-C-methyl-beta-D-ribo-hexose;
    2,6-dideoxy-3-C-methyl-D-ribo-hexose;
    2,6-dideoxy-3-C-methyl-ribo-hexose
    29260
    MDB
    CHEMBL1209866
    ZINC000034047317    		 1 C22 H34 N4 O5 InChI=1S/C22H34N4O5/c1-22
    (2,3)19(24-21(29)23-16-11
    -7-8-12-17(16)31-4)20(28)
    26(14-18(27)25-30)13-15-9
    -5-6-10-15/h7-8,11-12,15,
    19,30H,5-6,9-10,13-14H2,1
    -4H3,(H,25,27)(H2,23,24,2
    9)/t19-/m1/s1;
    SGGVRJBZDBEGBH-LJQANCHMSA-N    		 O=C(Nc1ccccc1OC)NC(C(=O)N(CC(=O)NO)CC2CC
    CC2)C(C)(C)C; CC(C)(C)C(C(=O)N(CC1CCCC1)
    CC(=O)NO)NC(=O)Nc2ccccc2OC; COc1ccccc1NC
    (=O)N[CH](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(
    C)C; COc1ccccc1NC(=O)N[C@H](C(=O)N(CC2CC
    CC2)CC(=O)NO)C(C)(C)C; CC(C)(C)[C@@H](C(
    =O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC    		 (S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
    29261
    MDC
    DB02799
    ZINC000033821404    		 4 C20 H21 N3 O5 InChI=1S/C20H21N3O5/c1-3-
    22(4-2)14-6-5-13-11-15(20
    (27)28-16(13)12-14)19(26)
    21-9-10-23-17(24)7-8-18(2
    3)25/h5-6,9-12H,3-4,7-8H2
    ,1-2H3,(H,21,26)/b10-9-;
    OJBZDUMTXGGVSP-KTKRTIGZSA-N    		 CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=
    O)C(=O)Oc2c1; O=C1N(C(=O)CC1)\C=C/NC(=O)
    C2=Cc3c(OC2=O)cc(cc3)N(CC)CC; CCN(CC)c1c
    cc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3
    =O; CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC
    3=O)C(=O)Oc2c1    		 N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
    29262
    MDD
    CHEMBL446036
    DB03057
    ZINC000005178380    		 1 C3 H4 O2 InChI=1S/C3H4O2/c4-2-1-3-
    5/h2-3H,1H2;
    WSMYVTOQOOLQHP-UHFFFAOYSA-N    		 C(C=O)C=O; O=CCC=O MALONALDEHYDE
    29263
    MDE
    DB03698
    ZINC000195849543    		 1 C33 H55 N7 O18 P3 S2 InChI=1S/C33H54N7O18P3S2/
    c1-4-5-6-8-21(62-16-14-41
    )9-7-10-24(43)63-15-13-35
    -23(42)11-12-36-31(46)28(
    45)33(2,3)18-55-61(52,53)
    58-60(50,51)54-17-22-27(5
    7-59(47,48)49)26(44)32(56
    -22)40-20-39-25-29(34)37-
    19-38-30(25)40/h7,10,14,1
    9-22,26-27,31-32,36,44,46
    H,4-6,8-9,11-13,15-18H2,1
    -3H3,(H7,34,35,37,38,42,4
    7,48,49,50,51,52,53)/p+1/
    b10-7+/t21-,22+,26+,27+,3
    1+,32+/m0/s1;
    IJSMUHMCIYOVMM-UAQBTBCQSA-O    		 CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=
    O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)[n+]2c[nH]c3c2n
    cnc3N)O)OP(=O)(O)O)O)SCC=O; CCCCCC(CC=CC
    (=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)
    OP(=O)(O)OCC1C(C(C(O1)[n+]2c[nH]c3c2ncnc
    3N)O)OP(=O)(O)O)O)SCC=O; CCCCC[CH](CC=CC
    (=O)SCCNC(=O)CCN[CH](O)C(=O)C(C)(C)CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)S
    CC=O; CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CC
    N[C@H](O)C(=O)C(C)(C)CO[P@@](O)(=O)O[P@@
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[
    P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O;
    O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O
    )C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([
    n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O    		 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
    29264
    MDF    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c1-14-9
    (13)8(10)5-2-6(11)4-7(12)
    3-5/h2-4,8,11-12H,10H2,1H
    3/t8-/m0/s1;
    RPSOEOPINVKYBT-QMMMGPOBSA-N    		 COC(=O)[C@H](c1cc(cc(c1)O)O)N; COC(=O)[C
    H](N)c1cc(O)cc(O)c1; COC(=O)[C@@H](N)c1c
    c(O)cc(O)c1; O=C(OC)C(c1cc(O)cc(O)c1)N;
    COC(=O)C(c1cc(cc(c1)O)O)N    		 META, META'-DI-HYDROXY-PHENYLALANINE
    29265
    MDG    		 0 C11 H19 N5 O11 P2 InChI=1/C11H19N5O11P2/c1-
    15-3-16(8-5(15)9(19)14-11
    (12)13-8)10-7(18)6(17)4(2
    6-10)2-25-29(23,24)27-28(
    20,21)22/h4,6-7,10,17-18H
    ,2-3H2,1H3,(H,23,24)(H2,2
    0,21,22)(H3,12,13,14,19)/
    t4-,6-,7-,10-/m1/s1/f/h14
    ,20-21,23H,12H2;
    QQODJOAVWUWVHJ-HPOUFISBDW    		 CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O
    )(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3
    )N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)
    O)O)O; CN1CN([CH]2O[CH](CO[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)
    N; CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)
    (O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O
    )C3O    		 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
    29266
    MDH
    DB04225
    ZINC000100034046    		 0 C5 H9 N O2 InChI=1S/C5H9NO2/c1-3-4(6
    -2)5(7)8/h3,6H,1-2H3,(H,7
    ,8)/b4-3-;
    XLSUHJCPPCGPHF-ARJAWSKDSA-N    		 CN\C(=C/C)C(O)=O; CC=C(C(=O)O)NC; C\C=C(
    \C(=O)O)/NC; O=C(O)C(=C/C)/NC; CNC(=CC)C
    (O)=O    		 N-METHYLDEHYDROBUTYRINE
    29267
    MDI
    CHEMBL5272595    		 3 C27 H26 F2 N4 O InChI=1S/C27H26F2N4O/c1-1
    5-9-11-19(17-10-12-18-16(
    2)31-32-22(18)14-17)20-6-
    4-8-23(24(15)20)33(3)27(3
    4)25-21(26(28)29)7-5-13-3
    0-25/h5,7,9-14,23,26H,4,6
    ,8H2,1-3H3,(H,31,32)/t23-
    /m1/s1;
    ZGVMLURVURNUQI-HSZRJFAPSA-N    		 Cc1ccc(c2c1C(CCC2)N(C)C(=O)c3c(cccn3)C(F
    )F)c4ccc5c(n[nH]c5c4)C; Cc1ccc(c2c1[C@@H
    ](CCC2)N(C)C(=O)c3c(cccn3)C(F)F)c4ccc5c(
    n[nH]c5c4)C; CN([CH]1CCCc2c(ccc(C)c12)c3
    ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F; CN
    ([C@@H]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]
    c4c3)C(=O)c5ncccc5C(F)F    		 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
    29268
    MDJ
    ZINC000058638588    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c12-
    7-1-2-13(11(16)6(7)4-14)1
    0-3-8(15)9(21-10)5-20-22(
    17,18)19/h1-2,8-10,14-15H
    ,3-5,12H2,(H2,17,18,19)/t
    8-,9+,10+/m0/s1;
    FIHVBWHWCWOFPJ-IVZWLZJFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=C(C2=O)CO)
    N)COP(=O)(O)O)O; NC1=C(CO)C(=O)N(C=C1)[C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2; NC1=C(
    CO)C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O2; C1C(C(OC1N2C=CC(=C(C2=O)C
    O)N)COP(=O)(O)O)O; O=P(O)(O)OCC2OC(N1C(=
    O)C(=C(N)C=C1)CO)CC2O    		 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one
    29269
    MDK
    ZINC000058650097    		 0 C11 H17 N2 O7 P InChI=1S/C11H17N2O7P/c1-6
    -7(12)2-3-13(11(6)15)10-4
    -8(14)9(20-10)5-19-21(16,
    17)18/h2-3,8-10,14H,4-5,1
    2H2,1H3,(H2,16,17,18)/t8-
    ,9+,10+/m0/s1;
    OHKFCCHWVFFUOJ-IVZWLZJFSA-N    		 CC1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)
    N; O=P(O)(O)OCC2OC(N1C(=O)C(=C(N)C=C1)C)
    CC2O; CC1=C(N)C=CN([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)C1=O; CC1=C(C=CN(C1=O)
    [C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N;
    CC1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(
    O)=O)O2)C1=O    		 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one
    29270
    MDL
    ZINC000003831793    		 1 C28 H29 F5 N4 O3 InChI=1S/C28H29F5N4O3/c1-
    34-22(14-17-8-3-2-4-9-17)
    26(40)37-13-7-12-23(37)25
    (39)36-21(24(38)27(29,30)
    28(31,32)33)15-18-16-35-2
    0-11-6-5-10-19(18)20/h2-6
    ,8-11,16,21-23,34-35H,7,1
    2-15H2,1H3,(H,36,39)/t21-
    ,22+,23-/m0/s1;
    WFJABZVISMTOSO-ZRBLBEILSA-N    		 CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(Cc3c[n
    H]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F; CN[C@H
    ](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
    (Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F;
    O=C(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1
    nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4; CN[C@H
    ](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
    (Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F;
    CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[
    CH](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F
    )F    		 [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
    29271
    MDN
    CHEMBL180570
    DB14078
    ZINC000008015016    		 18 C H6 O6 P2 InChI=1S/CH6O6P2/c2-8(3,4
    )1-9(5,6)7/h1H2,(H2,2,3,4
    )(H2,5,6,7);
    MBKDYNNUVRNNRF-UHFFFAOYSA-N    		 C(P(=O)(O)O)P(=O)(O)O; O[P](O)(=O)C[P](O
    )(O)=O; O=P(O)(O)CP(=O)(O)O    		 METHYLENEDIPHOSPHONIC ACID
    29272
    MDO
    ZINC000058638544    		 0 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-4(9
    )7-10-5(2)8(14)11(7)3-6(1
    2)13/h4H,2-3,9H2,1H3,(H,1
    2,13)/t4-/m0/s1;
    OVDQQXSNYCENRU-BYPYZUCNSA-N    		 C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N; C[C@H
    ](N)C1=NC(=C)C(=O)N1CC(O)=O; CC(C1=NC(=C
    )C(=O)N1CC(=O)O)N; C[CH](N)C1=NC(=C)C(=O
    )N1CC(O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=
    C    		 {2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    4-METHYLIDENE-5-ONE;
    PEPTIDE DERIVED CHROMOPHORE
    29273
    MDP
    ZINC000058650806    		 0 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(9
    (15)16)20-8-6(12(2)11(18)
    19)10(17)21-5(3-13)7(8)14
    /h4-8,10,13-14,17H,3H2,1-
    2H3,(H,15,16)(H,18,19)/t4
    -,5-,6-,7-,8-,10-/m1/s1;
    PVOFHMJNZUCTDT-MXGCPANSSA-N    		 O=C(O)C(OC1C(O)C(OC(O)C1N(C(=O)O)C)CO)C;
    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(=O)O; C[C@@H](O[C
    @H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N(
    C)C(O)=O)C(O)=O; CC(C(=O)O)OC1C(C(OC(C1O
    )CO)O)N(C)C(=O)O; C[CH](O[CH]1[CH](O)[CH
    ](CO)O[CH](O)[CH]1N(C)C(O)=O)C(O)=O    		 N-carboxyl-N-methyl-beta-muramic acid;
    N-CARBOXY-N-METHYL-MURAMIC ACID
    29274
    MDQ    		 0 C10 H16 N3 O8 P InChI=1S/C10H15N3O8P/c11-
    8-1-2-12(10(16)13(8)5-14)
    9-3-6(15)7(21-9)4-20-22(1
    7,18)19/h1-2,6-7,9,11,15H
    ,3-5H2,(H2,17,18,19)/q-1/
    p+1/t6-,7+,9+/m0/s1;
    BDBXEKDYKCTPAE-LKEWCRSYSA-O    		 NC1=[N+](C[O-])C(=O)N(C=C1)[C@H]2C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O2; C1[C@@H]([C@H
    ](O[C@H]1N2C=CC(=[N+](C2=O)C[O-])N)COP(=
    O)(O)O)O; NC1=[N+](C[O-])C(=O)N(C=C1)[CH
    ]2C[CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(O
    C1N2C=CC(=[N+](C2=O)C[O-])N)COP(=O)(O)O)
    O; O=P(O)(O)OCC2OC(N1C(=O)[N+](=C(N)C=C1
    )C[O-])CC2O    		 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phosphate)
    29275
    MDR
    CHEMBL1234254
    DB03735
    ZINC000006069212    		 6 C11 H14 N4 O3 InChI=1S/C11H14N4O3/c1-6-
    10-11(13-4-12-6)15(5-14-1
    0)9-2-7(17)8(3-16)18-9/h4
    -5,7-9,16-17H,2-3H2,1H3/t
    7-,8+,9+/m0/s1;
    SJXRKKYXNZWKDB-DJLDLDEBSA-N    		 Cc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3;
    n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)C; Cc1c2
    c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O
    ; Cc1c2c(ncn1)n(cn2)C3CC(C(O3)CO)O; Cc1n
    cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3    		 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
    29276
    MDS    		 1 C15 H24 N8 O6 S2 InChI=1S/C15H24N8O6S2/c1-
    30-3-2-7(16)14(26)22-31(2
    7,28)21-4-8-10(24)11(25)1
    5(29-8)23-6-20-9-12(17)18
    -5-19-13(9)23/h5-8,10-11,
    15,21,24-25H,2-4,16H2,1H3
    ,(H,22,26)(H2,17,18,19)/t
    7-,8?,10?,11?,15?/m0/s1;
    DAUQVCLMADDCHF-QWRDWHBNSA-N    		 CSCC[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@@H
    ]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)O)N;
    CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)
    C1O)n2cnc3c(N)ncnc23; O=C(NS(=O)(=O)NCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC; CS
    CC[CH](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O
    )n2cnc3c(N)ncnc23; CSCCC(C(=O)NS(=O)(=O)
    NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N    		 N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
    29277
    MDU
    ZINC000058649405    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-6
    -3-12(11(17)13(5-14)10(6)
    16)9-2-7(15)8(22-9)4-21-2
    3(18,19)20/h3,7-9,14-15H,
    2,4-5H2,1H3,(H2,18,19,20)
    /t7-,8+,9+/m0/s1;
    UGQLUWYICJLJKZ-DJLDLDEBSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)N(CO)C1=O; CC1=CN(C(=O)N(C1=O
    )CO)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
    ; O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)
    CO)CC2O; CC1=CN(C(=O)N(C1=O)CO)C2CC(C(O2
    )COP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2)C(=O)N(CO)C1=O    		 3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)
    29278
    MDV
    ZINC000058639176    		 0 C12 H16 N5 O8 P InChI=1S/C12H16N5O8P/c18-
    5-1-7(25-6(5)2-24-26(21,2
    2)23)16-3-13-8-9(16)14-4-
    17-10(8)15-11(19)12(17)20
    /h3-7,11-12,18-20H,1-2H2,
    (H2,21,22,23)/t5-,6+,7+,1
    1-,12-/m0/s1;
    MMGFTCXHWADSBK-BJMSXLCZSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN4C2
    =NC(C4O)O; c1nc2c(n1[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)O)O)N=CN4C2=N[C@H]([C@@H]4O
    )O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O
    )n2cnc3c2N=CN4[C@@H](O)[C@H](O)N=C34; O=
    P(O)(O)OCC4OC(n3cnc2c3N=CN1C2=NC(O)C1O)C
    C4O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2c
    nc3c2N=CN4[CH](O)[CH](O)N=C34    		 (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol
    29279
    MDW
    DB08170
    ZINC000013588276    		 1 C18 H20 N2 O7 S InChI=1S/C18H20N2O7S/c1-2
    6-12-3-5-13(6-4-12)28(24,
    25)20-8-7-11-9-15(21)16(2
    7-2)10-14(11)17(20)18(22)
    19-23/h3-6,9-10,17,21,23H
    ,7-8H2,1-2H3,(H,19,22)/t1
    7-/m1/s1;
    AYFCYVLVRYQGME-QGZVFWFLSA-N    		 COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=
    O)NO)OC)O; O=S(=O)(c1ccc(OC)cc1)N3C(c2c(
    cc(O)c(OC)c2)CC3)C(=O)NO; COc1ccc(cc1)[S
    ](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)
    NO; COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(c
    c3[C@@H]2C(=O)NO)OC)O; COc1ccc(cc1)[S](=
    O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO    		 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE;
    6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE
    29280
    MDX
    DB08171
    ZINC000002164257    		 2 C11 H22 O2 S InChI=1S/C11H22O2S/c12-11
    (13)9-7-5-3-1-2-4-6-8-10-
    14/h14H,1-10H2,(H,12,13);
    GWOLZNVIRIHJHB-UHFFFAOYSA-N    		 OC(=O)CCCCCCCCCCS; O=C(O)CCCCCCCCCCS; C(
    CCCCCS)CCCCC(=O)O    		 11-MERCAPTOUNDECANOIC ACID
    29281
    MDY
    CHEMBL483161
    DB08172
    ZINC000100036440    		 1 C18 H15 Cl N2 O3 InChI=1S/C18H15ClN2O3/c1-
    11(22)14(10-20)18(23)21-1
    6-8-7-12(9-15(16)19)13-5-
    3-4-6-17(13)24-2/h3-9,22H
    ,1-2H3,(H,21,23)/b14-11-;
    YUDQXOMZBLEWBH-KAMYIIQDSA-N    		 COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(C
    l)c2; Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2
    ccccc2OC; CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2
    ccccc2OC)O; C/C(=C(\C#N)/C(=O)Nc1ccc(cc1
    Cl)c2ccccc2OC)/O; COc1ccccc1c2ccc(NC(=O)
    C(C#N)=C(C)O)c(Cl)c2    		 (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
    29282
    MDZ
    ZINC000033836587    		 1 C15 H26 N2 O7 S InChI=1S/C15H26N2O7S/c1-7
    (2)12(14(21)22)24-15(23)1
    1(8(3)25)17-10(18)6-4-5-9
    (16)13(19)20/h7-9,11-12,2
    5H,4-6,16H2,1-3H3,(H,17,1
    8)(H,19,20)(H,21,22)/t8-,
    9+,11+,12-/m1/s1;
    SEWFXDOLNMAGTP-LLHIFLOGSA-N    		 CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](
    N)C(O)=O)[C@@H](C)S)C(O)=O; CC(C)C(C(=O)
    O)OC(=O)C(C(C)S)NC(=O)CCCC(C(=O)O)N; CC(
    C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O
    )[CH](C)S)C(O)=O; O=C(OC(C(=O)O)C(C)C)C(
    NC(=O)CCCC(C(=O)O)N)C(S)C; CC(C)[C@H](C(
    =O)O)OC(=O)[C@H]([C@@H](C)S)NC(=O)CCC[C@
    @H](C(=O)O)N    		 N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID
    29283
    ME0
    ZINC000013353753    		 0 C5 H11 N O3 S InChI=1S/C5H11NO3S/c6-4(5
    (8)9)1-2-10-3-7/h4,7H,1-3
    ,6H2,(H,8,9)/t4-/m0/s1;
    WAYHNLGKMVZKIA-BYPYZUCNSA-N    		 C(CSCO)C(C(=O)O)N; C(CSCO)[C@@H](C(=O)O)
    N; N[C@@H](CCSCO)C(O)=O; N[CH](CCSCO)C(O
    )=O; O=C(O)C(N)CCSCO    		 hydroxy-L-methionine
    29284
    ME1
    CHEMBL232566
    DB08173
    ZINC000003948690    		 1 C19 H16 Cl N3 O3 S InChI=1S/C19H16ClN3O3S/c2
    0-16-9-8-15(27-16)19(26)2
    2-11-10-21-18(25)13-4-6-1
    4(7-5-13)23-12-2-1-3-17(2
    3)24/h1-9,12H,10-11H2,(H,
    21,25)(H,22,26);
    UCKHUNHXYMAFQM-UHFFFAOYSA-N    		 Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=C
    C=CC3=O; c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2
    )Cl)N3C=CC=CC3=O; O=C(NCCNC(=O)c2ccc(N1C
    =CC=CC1=O)cc2)c3sc(Cl)cc3    		 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
    29285
    ME2
    DB03508
    ZINC000002040081    		 0 C7 H16 O3 InChI=1S/C7H16O3/c1-3-9-6
    -7-10-5-4-8-2/h3-7H2,1-2H
    3;
    CNJRPYFBORAQAU-UHFFFAOYSA-N    		 O(CCOCCOCC)C; CCOCCOCCOC 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE
    29286
    ME3    		 1 C26 H18 N3 O6 Ru InChI=1S/C17H9N3O3.C8H9O2
    .CHO.Ru/c21-7-3-4-10-9(6-
    7)11-13-12(16(22)20-17(13
    )23)8-2-1-5-18-14(8)15(11
    )19-10;1-2-10-8(9)7-5-3-4
    -6-7;1-2;/h1-6H,(H3,18,19
    ,20,21,22,23);3-6H,2H2,1H
    3;1H;/q;;;+1/p-1;
    PFOCZSJQLYFAHF-UHFFFAOYSA-M    		 CCOC(=O)C12C3[Ru]1456(C3C4C52)(n7c8ccc(c
    c8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[C
    H]#O; CCOC(=O)C1CCCC1.Oc2ccc3n([Ru])c4c5
    ncccc5c6C(=O)NC(=O)c6c4c3c2.C#[O]    		 RUTHENIUM-PYRIDOCARBAZOLE-3
    29287
    ME4
    CHEMBL398380
    ZINC000016052355    		 1 C27 H25 Cl N4 O3 InChI=1S/C27H25ClN4O3/c28
    -21-16-29-24-15-18(10-13-
    20(21)24)27(35)31-23-6-2-
    1-5-22(23)30-26(34)17-8-1
    1-19(12-9-17)32-14-4-3-7-
    25(32)33/h3-4,7-16,22-23,
    29H,1-2,5-6H2,(H,30,34)(H
    ,31,35)/t22-,23+/m0/s1;
    PMRPPULYFDNTHJ-XZOQPEGZSA-N    		 Clc1c[nH]c2cc(ccc12)C(=O)N[CH]3CCCC[CH]3
    NC(=O)c4ccc(cc4)N5C=CC=CC5=O; Clc1c[nH]c
    2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)
    c4ccc(cc4)N5C=CC=CC5=O; c1cc(ccc1C(=O)N[
    C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4C
    l)N5C=CC=CC5=O; O=C1C=CC=CN1c2ccc(cc2)C(
    =O)NC5CCCCC5NC(=O)c3ccc4c(c3)ncc4Cl; c1c
    c(ccc1C(=O)NC2CCCCC2NC(=O)c3ccc4c(c3)[nH
    ]cc4Cl)N5C=CC=CC5=O    		 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE
    29288
    ME5
    CHEMBL233992
    DB08174
    ZINC000016052356    		 1 C22 H20 Cl N3 O3 S InChI=1S/C22H20ClN3O3S/c2
    3-19-12-11-18(30-19)22(29
    )25-17-5-3-4-16(17)24-21(
    28)14-7-9-15(10-8-14)26-1
    3-2-1-6-20(26)27/h1-2,6-1
    3,16-17H,3-5H2,(H,24,28)(
    H,25,29)/t16-,17+/m0/s1;
    QCPYHSAHOYXXQK-DLBZAZTESA-N    		 c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3cc
    c(s3)Cl)N4C=CC=CC4=O; Clc1sc(cc1)C(=O)N[
    CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
    ; Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=
    O)c3ccc(cc3)N4C=CC=CC4=O; c1cc(ccc1C(=O)
    NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O;
    O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2
    )c4sc(Cl)cc4    		 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
    29289
    ME6
    ZINC000103549611    		 1 C10 H17 N3 O7 P InChI=1S/C10H16N3O7P/c1-1
    2-8(11)2-3-13(10(12)15)9-
    4-6(14)7(20-9)5-19-21(16,
    17)18/h2-3,6-7,9,11,14H,4
    -5H2,1H3,(H2,16,17,18)/p+
    1/t6-,7+,9+/m0/s1;
    SXDBYGVVLMSJDZ-LKEWCRSYSA-O    		 C[N+]1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O
    )O)N; C[N+]1=C(N)C=CN([C@H]2C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O2)C1=O; C[N+]1=C(C=CN
    (C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O
    )O)N; C[N+]1=C(N)C=CN([CH]2C[CH](O)[CH](
    CO[P](O)(O)=O)O2)C1=O    		 [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
    29290
    ME7
    ZINC000004203455    		 8 C10 H8 N2 O4 InChI=1S/C10H8N2O4/c13-7-
    1-2-8(14)11(7)5-6-12-9(15
    )3-4-10(12)16/h1-4H,5-6H2;
    PUKLCKVOVCZYKF-UHFFFAOYSA-N    		 O=C1N(C(=O)C=C1)CCN2C(=O)C=CC2=O; O=C1C=
    CC(=O)N1CCN2C(=O)C=CC2=O; C1=CC(=O)N(C1=
    O)CCN2C(=O)C=CC2=O    		 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)
    29291
    ME8
    ZINC000013536715    		 5 C15 H23 N6 O8 P S InChI=1S/C15H23N6O8PS/c1-
    31-3-2-7(16)15(24)29-30(2
    5,26)27-4-8-10(22)11(23)1
    4(28-8)21-6-20-9-12(17)18
    -5-19-13(9)21/h5-8,10-11,
    14,22-23H,2-4,16H2,1H3,(H
    ,25,26)(H2,17,18,19)/t7-,
    8+,10+,11+,14+/m0/s1;
    RZQLXQQLNKBFRX-TWBCTODHSA-N    		 CSCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CS
    CCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O)N; CSCC[C@@H](C(=O)O[P@@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)O)N; O=P(OC(=O)C(N)CCSC)(O)OCC
    3OC(n2cnc1c(ncnc12)N)C(O)C3O; CSCC[CH](N
    )C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-methylsulfanyl-butanoate;
    L-methionine-AMP;
    methionyl-adenylate
    29292
    ME9
    CHEMBL567436
    ZINC000001677060    		 4 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c15-9
    -3-4-10(16)13(9)7-1-2-8-1
    4-11(17)5-6-12(14)18/h3-6
    H,1-2,7-8H2;
    WXXSHAKLDCERGU-UHFFFAOYSA-N    		 C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O; O=C1
    C=CC(=O)N1CCCCN2C(=O)C=CC2=O    		 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
    29293
    MEA
    CHEMBL1234265
    ZINC000008466416    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-11-
    9(10(12)13)7-8-5-3-2-4-6-
    8/h2-6,9,11H,7H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    SCIFESDRCALIIM-VIFPVBQESA-N    		 CN[C@@H](Cc1ccccc1)C(=O)O; CNC(Cc1ccccc1
    )C(=O)O; CN[CH](Cc1ccccc1)C(O)=O; CN[C@@
    H](Cc1ccccc1)C(O)=O; O=C(O)C(NC)Cc1ccccc
    1    		 N-METHYLPHENYLALANINE
    29294
    MEB
    ZINC000059940055    		 15 C4 H8 InChI=1S/C4H8/c1-4(2)3/h1
    H2,2-3H3;
    VQTUBCCKSQIDNK-UHFFFAOYSA-N    		 CC(=C)C; CC(C)=C; C=C(\C)C 2-methylprop-1-ene
    29295
    MEC
    DB03919
    ZINC000002560077    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3-5-4
    (6)7-2/h3H2,1-2H3,(H,5,6);
    AEARPZNULDFPNQ-UHFFFAOYSA-N    		 O=C(OC)NCC; CCNC(=O)OC ETHYL-CARBAMIC ACID METHYL ESTER
    29296
    MED
    CHEMBL1234268
    DB02893
    ZINC000001532766    		 13 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H,7,8)/t4-/m1/s1;
    FFEARJCKVFRZRR-SCSAIBSYSA-N    		 CSCC[CH](N)C(O)=O; CSCC[C@@H](N)C(O)=O;
    CSCC[C@H](C(=O)O)N; CSCCC(C(=O)O)N; O=C(
    O)C(N)CCSC    		 D-METHIONINE
    29297
    MEE    		 6 C H4 S InChI=1S/CH4S/c1-2/h2H,1H
    3;
    LSDPWZHWYPCBBB-UHFFFAOYSA-N    		 CS; SC METHANETHIOL
    29298
    MEF
    CHEMBL1234270
    DB12676
    ZINC000004228243    		 5 C20 H23 N7 O6 InChI=1S/C20H23N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,12-13H,5-9H2,(H,23,30)
    (H,28,29)(H,32,33)(H4,21,
    22,24,25,31)/t12-,13+/m1/
    s1;
    QYNUQALWYRSVHF-OLZOCXBDSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CN
    C4=C(N3C2)C(=O)NC(=N4)N; NC1=NC2=C(N3CN(
    C[C@H]3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(=O)N1; c1cc(ccc1C(=O)N[C@@H]
    (CCC(=O)O)C(=O)O)[N@]2C[C@H]3CNC4=C(N3C2
    )C(=O)NC(=N4)N; NC1=NC2=C(N3CN(C[CH]3CN2
    )c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(
    =O)N1; O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=
    2C(=O)NC(=NC=2NC3)N)C4)CCC(=O)O    		 N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid;
    5,10-methylene,5,6,7,8-tetrahydrofolate
    29299
    MEG
    CHEMBL38885
    DB01898
    ZINC000001672628    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-3(2-
    4(8)9)5(7)6(10)11/h3,5H,2
    ,7H2,1H3,(H,8,9)(H,10,11)
    /t3-,5-/m0/s1;
    FHJNAFIJPFGZRI-UCORVYFPSA-N    		 C[CH](CC(O)=O)[CH](N)C(O)=O; CC(CC(=O)O)
    C(C(=O)O)N; C[C@@H](CC(=O)O)[C@@H](C(=O)
    O)N; O=C(O)C(N)C(CC(=O)O)C; C[C@@H](CC(O
    )=O)[C@H](N)C(O)=O    		 (2S,3S)-2-azanyl-3-methyl-pentanedioic acid;
    (3S)-3-methyl-L-glutamic acid
    29300
    MEI
    DB08175
    ZINC000002244163    		 1 C16 H28 O3 InChI=1S/C16H28O3/c1-13(1
    0-7-11-16(3,4)19-5)8-6-9-
    14(2)12-15(17)18/h6,9,12-
    13H,7-8,10-11H2,1-5H3,(H,
    17,18)/b9-6+,14-12+/t13-/
    m1/s1;
    MNYBEULOKRVZKY-ATCPXPEISA-N    		 C[C@@H](CCCC(C)(C)OC)C\C=C\C(=C\C(=O)O)\
    C; CC(CCCC(C)(C)OC)CC=CC(=CC(=O)O)C; COC
    (C)(C)CCC[C@H](C)C\C=C\C(C)=C\C(O)=O; CO
    C(C)(C)CCC[CH](C)CC=CC(C)=CC(O)=O; O=C(O
    )\C=C(\C=C\CC(CCCC(OC)(C)C)C)C    		 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID;
    METOPRENIC ACID
    29301
    MEJ
    CHEMBL3092537
    ZINC000017322922    		 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-13
    (14-7-3-2-4-8-14)20-18(23
    )12-11-17-21-16-10-6-5-9-
    15(16)19(24)22-17/h2-10,1
    3H,11-12H2,1H3,(H,20,23)(
    H,21,22,24)/t13-/m0/s1;
    QIHBWVVVRYYYRO-ZDUSSCGKSA-N    		 C[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=
    O)N2; CC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(
    =O)N2; C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N
    1)c3ccccc3; O=C(NC(c1ccccc1)C)CCC3=Nc2c(
    cccc2)C(=O)N3; C[CH](NC(=O)CCC1=Nc2ccccc
    2C(=O)N1)c3ccccc3    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
    29302
    MEK
    CHEMBL464238
    ZINC000039148487    		 1 C18 H18 F3 I N2 O5 InChI=1S/C18H18F3IN2O5/c1
    9-13-8-11(22)1-2-14(13)23
    -17-12(18(27)24-29-6-4-26
    )7-10(9-28-5-3-25)15(20)1
    6(17)21/h1-2,7-8,23,25-26
    H,3-6,9H2,(H,24,27);
    PVBOBALIHWFPSS-UHFFFAOYSA-N    		 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O
    )NOCCO; OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)
    cc2F)c(F)c1F; O=C(NOCCO)c1c(c(F)c(F)c(c1
    )COCCO)Nc2ccc(I)cc2F    		 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
    29303
    MEL
    CHEMBL266349
    DB13616
    ZINC000003809827    		 3 C22 H31 N5 O4 InChI=1S/C22H31N5O4/c23-2
    0(24)16-8-6-14(7-9-16)12-
    26-21(30)17-10-11-27(17)2
    2(31)19(25-13-18(28)29)15
    -4-2-1-3-5-15/h6-9,15,17,
    19,25H,1-5,10-13H2,(H3,23
    ,24)(H,26,30)(H,28,29)/t1
    7-,19+/m0/s1;
    DKWNMCUOEDMMIN-PKOBYXMFSA-N    		 NC(=N)c1ccc(CNC(=O)[CH]2CCN2C(=O)[CH](NC
    C(O)=O)C3CCCCC3)cc1; O=C(NCc1ccc(C(=[N@H
    ])N)cc1)C3N(C(=O)C(NCC(=O)O)C2CCCCC2)CC3
    ; c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)
    NCC(=O)O)C(=N)N; c1cc(ccc1CNC(=O)[C@@H]2
    CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)O)C(=N)N
    ; NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@
    H](NCC(O)=O)C3CCCCC3)cc1    		 [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID;
    MELAGATRAN (ASTRA-ZENECA)
    29304
    MEM
    CHEMBL127
    DB00760
    ZINC000003808779    		 1 C17 H25 N3 O5 S InChI=1S/C17H25N3O5S/c1-7
    -12-11(8(2)21)16(23)20(12
    )13(17(24)25)14(7)26-9-5-
    10(18-6-9)15(22)19(3)4/h7
    -12,18,21H,5-6H2,1-4H3,(H
    ,24,25)/t7-,8-,9+,10+,11-
    ,12-/m1/s1;
    DMJNNHOOLUXYBV-PQTSNVLCSA-N    		 CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)
    C(=O)O)C(C)O; C[CH](O)[CH]1[CH]2[CH](C)C
    (=C(N2C1=O)C(O)=O)S[CH]3CN[CH](C3)C(=O)N
    (C)C; O=C(N(C)C)C3NCC(SC2=C(C(=O)O)N1C(=
    O)C(C(O)C)C1C2C)C3; C[C@@H]1[C@@H]2[C@H]
    (C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)
    C)C(=O)O)[C@@H](C)O; C[C@@H](O)[C@@H]1[C
    @H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3
    CN[C@@H](C3)C(=O)N(C)C    		 (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;
    Meropenem (closed form)
    29305
    MEN
    ZINC000001566730    		 2 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c1-7-4
    (8)2-3(6)5(9)10/h3H,2,6H2
    ,1H3,(H,7,8)(H,9,10)/t3-/
    m0/s1;
    CFRMVEKWKKDNAH-VKHMYHEASA-N    		 CNC(=O)C[C@H](N)C(O)=O; CNC(=O)C[C@@H](C
    (=O)O)N; CNC(=O)CC(C(=O)O)N; O=C(NC)CC(N
    )C(=O)O; CNC(=O)C[CH](N)C(O)=O    		 N-METHYL ASPARAGINE
    29306
    MEO    		 0 O2 ;
    		 O.O OXYGENS BOUND TO MET SD
    29307
    MEP    		 0 C12 H19 N2 O8 P InChI=1/C12H19N2O8P/c1-6-
    4-14(12(16)13-10(6)15)11-
    9(20-3)7(2)8(22-11)5-21-2
    3(17,18)19/h4,7-9,11H,5H2
    ,1-3H3,(H,13,15,16)(H2,17
    ,18,19)/t7-,8-,9-,11-/m1/
    s1/f/h13,17-18H;
    MCXXETKRWYMFCI-VGJOWVILDN    		 C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=
    O)NC2=O)C)COP(=O)(O)O; O=C1NC(=O)N(C=C1C
    )C2OC(C(C2OC)C)COP(=O)(O)O; CC1C(OC(C1OC
    )N2C=C(C(=O)NC2=O)C)COP(=O)(O)O; CO[CH]1
    [CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)
    C(=O)NC2=O; CO[C@@H]1[C@H](C)[C@@H](CO[P
    ](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O    		 PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
    29308
    MEQ
    DB03473
    ZINC000001529600    		 3 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-8-5
    (9)3-2-4(7)6(10)11/h4H,2-
    3,7H2,1H3,(H,8,9)(H,10,11
    )/t4-/m0/s1;
    ONXPDKGXOOORHB-BYPYZUCNSA-N    		 CNC(=O)CC[C@@H](C(=O)O)N; O=C(O)C(N)CCC(
    =O)NC; CNC(=O)CC[CH](N)C(O)=O; CNC(=O)CC
    C(C(=O)O)N; CNC(=O)CC[C@H](N)C(O)=O    		 N5-METHYLGLUTAMINE
    29309
    MER
    ZINC000103547705    		 44 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
    3,18-19,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2+,13-/m1/s1;
    DYQHXZPAIVAJRU-HTXLXMOSSA-N    		 CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C
    (C=O)C(C)O; C[CH](O)[CH](C=O)[CH]1NC(=C(
    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]1NC(=C(S[C@
    @H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)
    =O; O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(
    N2)C(C=O)C(O)C)C; C[C@@H]1[C@@H](NC(=C1S
    [C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@H]
    (C=O)[C@@H](C)O    		 (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid;
    Meropenem, bound form
    29310
    MES
    CHEMBL1234276
    DB03814
    ZINC000001583444    		 0 C6 H13 N O4 S InChI=1S/C6H13NO4S/c8-12(
    9,10)6-3-7-1-4-11-5-2-7/h
    1-6H2,(H,8,9,10);
    SXGZJKUKBWWHRA-UHFFFAOYSA-N    		 [O-][S](=O)(=O)CC[NH+]1CCOCC1; C1COCC[NH
    +]1CCS(=O)(=O)[O-]; [O-]S(=O)(=O)CC[NH+]
    1CCOCC1    		 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
    29311
    MET
    CHEMBL42336
    DB00134
    ZINC000001532529    		 328 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H,7,8)/t4-/m0/s1;
    FFEARJCKVFRZRR-BYPYZUCNSA-N    		 CSCC[CH](N)C(O)=O; CSCCC(C(=O)O)N; CSCC[
    C@H](N)C(O)=O; CSCC[C@@H](C(=O)O)N; O=C(
    O)C(N)CCSC    		 METHIONINE
    29312
    MEU
    CHEMBL1193103
    ZINC000034781692    		 2 C3 H7 N O2 InChI=1S/C3H7NO2/c1-6-3(5
    )2-4/h2,4H2,1H3;
    KQSSATDQUYCRGS-UHFFFAOYSA-N    		 COC(=O)CN; O=C(OC)CN O-METHYL-GLYCINE
    29313
    MEV    		 16 C6 H11 O4 InChI=1S/C6H12O4/c1-6(10,
    2-3-7)4-5(8)9/h7,10H,2-4H
    2,1H3,(H,8,9)/p-1/t6-/m1/
    s1;
    KJTLQQUUPVSXIM-ZCFIWIBFSA-M    		 CC(CCO)(CC(=O)[O-])O; C[C@@](O)(CCO)CC([
    O-])=O; O=C([O-])CC(O)(C)CCO; C[C@@](CCO
    )(CC(=O)[O-])O; C[C](O)(CCO)CC([O-])=O    		 (R)-MEVALONATE
    29314
    MEW
    CHEMBL395092
    ZINC000008793749    		 7 C9 H8 N2 O InChI=1S/C9H8N2O/c1-6-10-
    8-5-3-2-4-7(8)9(12)11-6/h
    2-5H,1H3,(H,10,11,12);
    FIEYHAAMDAPVCH-UHFFFAOYSA-N    		 CC1=Nc2ccccc2C(=O)N1; O=C1c2ccccc2N=C(N1
    )C    		 2-methylquinazolin-4(3H)-one
    29315
    MEX
    CHEMBL1802335
    ZINC000072107392    		 1 C13 H10 N2 O3 InChI=1S/C13H10N2O3/c16-8
    -5-6-11(12(17)7-8)15-10-4
    -2-1-3-9(10)14-13(15)18/h
    1-7,16-17H,(H,14,18);
    VCZFDVVMKKLXAN-UHFFFAOYSA-N    		 c1ccc2c(c1)NC(=O)N2c3ccc(cc3O)O; Oc1ccc(
    N2C(=O)Nc3ccccc23)c(O)c1; O=C2Nc1ccccc1N
    2c3ccc(O)cc3O    		 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one
    29316
    MEY
    CHEMBL1801578
    ZINC000072108066    		 1 C24 H18 Cl N3 O5 S InChI=1S/C24H18ClN3O5S/c2
    5-17-11-20(22(30)12-21(17
    )29)28-19-9-8-14(10-18(19
    )27-24(28)31)13-26-34(32,
    33)23-7-3-5-15-4-1-2-6-16
    (15)23/h1-12,26,29-30H,13
    H2,(H,27,31);
    VUQDPFXQYOUHGL-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2S(=O)(=O)NCc3ccc4c(c3)NC
    (=O)N4c5cc(c(cc5O)O)Cl; O=S(=O)(c2c1cccc
    c1ccc2)NCc3cc4c(cc3)N(C(=O)N4)c5cc(Cl)c(
    O)cc5O; Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[
    S](=O)(=O)c4cccc5ccccc45)ccc23    		 N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide
    29317
    MEZ
    ZINC000004501410    		 9 C5 H6 O4 InChI=1S/C5H6O4/c1-3(5(8)
    9)2-4(6)7/h2H,1H3,(H,6,7)
    (H,8,9)/b3-2+;
    HNEGQIOMVPPMNR-NSCUHMNNSA-N    		 CC(=CC(=O)O)C(=O)O; O=C(O)\C=C(\C(=O)O)C
    ; CC(=C\C(O)=O)/C(O)=O; CC(=CC(O)=O)C(O)
    =O; C/C(=C\C(=O)O)/C(=O)O    		 (2E)-2-METHYLBUT-2-ENEDIOIC ACID;
    MESACONIC ACID;
    MESACONATE
    29318
    MF0    		 1 C14 H14 Cl N3 O InChI=1S/C14H14ClN3O/c1-9
    -3-4-16-8-13(9)18-14(19)1
    0(2)11-5-12(15)7-17-6-11/
    h3-8,10H,1-2H3,(H,18,19)/
    t10-/m1/s1;
    SEFKQYGCOOMXHK-SNVBAGLBSA-N    		 Cc1ccncc1NC(=O)[C@H](C)c2cc(cnc2)Cl; Cc1
    ccncc1NC(=O)C(C)c2cc(cnc2)Cl; C[C@@H](C(
    =O)Nc1cnccc1C)c2cncc(Cl)c2; C[CH](C(=O)N
    c1cnccc1C)c2cncc(Cl)c2; O=C(Nc1cnccc1C)C
    (C)c1cc(Cl)cnc1    		 (2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)propanamide
    29319
    MF1    		 1 C29 H47 O4 P InChI=1S/C29H47O4P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-19-25-33-29(34(3
    0,31)32)28-24-20-22-26-21
    -17-18-23-27(26)28/h17-18
    ,20-24,29H,2-16,19,25H2,1
    H3,(H2,30,31,32)/t29-/m0/
    s1;
    IIAOXWLLPSQBBO-LJAQVGFWSA-N    		 CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2c1cccc2)
    P(=O)(O)O; CCCCCCCCCCCCCCCCCCOC(P(O)(O)=
    O)c1cccc2c1cccc2; CCCCCCCCCCCCCCCCCCOC(c
    1cccc2c1cccc2)P(=O)(O)O; CCCCCCCCCCCCCCC
    CCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O; CC
    CCCCCCCCCCCCCCCCO[CH](c1cccc2ccccc12)[P]
    (O)(O)=O    		 [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
    29320
    MF2
    DB04021
    ZINC000012504100    		 1 C15 H30 N2 O2 InChI=1S/C15H30N2O2/c1-14
    -11-17(12-15(2)19-14)10-8
    -6-4-3-5-7-9-16-13-18/h13
    -15H,3-12H2,1-2H3,(H,16,1
    8)/t14-,15+;
    UXVBAZRPAJEAHR-GASCZTMLSA-N    		 O=CNCCCCCCCCN1CC(OC(C)C1)C; CC1CN(CC(O1)
    C)CCCCCCCCNC=O; C[C@@H]1CN(CCCCCCCCNC=O)
    C[C@H](C)O1; C[C@@H]1CN(C[C@@H](O1)C)CCC
    CCCCCNC=O; C[CH]1CN(CCCCCCCCNC=O)C[CH](C
    )O1    		 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE;
    MF268
    29321
    MF3
    DB03799
    ZINC000001698833    		 2 C5 H8 F3 N O2 S InChI=1S/C5H8F3NO2S/c6-5(
    7,8)12-2-1-3(9)4(10)11/h3
    H,1-2,9H2,(H,10,11)/t3-/m
    0/s1;
    YLJLTSVBCXYTQK-VKHMYHEASA-N    		 C(CSC(F)(F)F)[C@@H](C(=O)O)N; C(CSC(F)(F
    )F)C(C(=O)O)N; FC(F)(F)SCCC(N)C(=O)O; N[
    CH](CCSC(F)(F)F)C(O)=O; N[C@@H](CCSC(F)(
    F)F)C(O)=O    		 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID;
    TRIFLUOROMETHIONINE
    29322
    MF4    		 43 F4 Mg InChI=1S/4FH.Mg/h4*1H;/q;
    ;;;+2/p-4;
    XVYWAXYEHHUKQW-UHFFFAOYSA-J    		 F[Mg--](F)(F)F; F[Mg-2](F)(F)F TETRAFLUOROMAGNESATE(2-);
    MAGNESIUMTETRAFLUORIDE
    29323
    MF5
    ZINC000095920605    		 1 C14 H10 F5 N2 O InChI=1S/C14H10F5N2O/c1-2
    1-5-3-2-4-8(21)6-20-22-7-
    9-10(15)12(17)14(19)13(18
    )11(9)16/h2-6H,7H2,1H3/q+
    1/b20-6+;
    HYLZTSPDSFFOSU-CGOBSMCZSA-N    		 C[n+]1ccccc1C=NOCc2c(c(c(c(c2F)F)F)F)F;
    C[n+]1ccccc1/C=N/OCc2c(c(c(c(c2F)F)F)F)F
    ; C[n+]1ccccc1C=NOCc2c(F)c(F)c(F)c(F)c2F
    ; Fc1c(F)c(F)c(F)c(F)c1CO\N=C\c2[n+](ccc
    c2)C; C[n+]1ccccc1/C=N/OCc2c(F)c(F)c(F)c
    (F)c2F    		 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine;
    methyl2-(pentafluorobenzyloxyimino)pyridinium
    29324
    MF6    		 13 C15 H21 N5 O13 P2 InChI=1S/C15H21N5O13P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11-9(22)6(30-14)
    2-29-35(26,27)33-34(24,25
    )28-1-5-8(21)10(23)15(31-
    5)32-11/h3-6,8-11,14-15,2
    1-23H,1-2H2,(H,24,25)(H,2
    6,27)(H2,16,17,18)/t5-,6-
    ,8-,9-,10-,11-,14-,15+/m1
    /s1;
    FWMYLCHFFTZWAN-ZQSHOCFMSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(OP(
    =O)(OCC5C(C(C(O5)O4)O)O)O)O)O)N; Nc1ncnc
    2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[P](O)(
    =O)OC[CH]5O[CH](O[CH]3[CH]4O)[CH](O)[CH]
    5O; Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(
    O)OCC3OC(OC1C2O)C(O)C3O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O
    P(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)O4)
    O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    @H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@
    H](O[C@@H]3[C@@H]4O)[C@H](O)[C@@H]5O    		 (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione;
    1'-2' gcADPR
    29325
    MF7
    ZINC000263621238    		 0 C11 H18 N5 O8 P InChI=1S/C11H18N5O8P/c1-1
    6(4-17)8-9(14-11(12)15-10
    (8)19)13-7-2-5(18)6(24-7)
    3-23-25(20,21)22/h4-7,18H
    ,2-3H2,1H3,(H2,20,21,22)(
    H4,12,13,14,15,19)/t5-,6+
    ,7+/m0/s1;
    XUOKFUXZTMGJBY-RRKCRQDMSA-N    		 O=CN(c1c(nc(nc1O)N)NC2OC(C(O)C2)COP(=O)(
    O)O)C; CN(C=O)c1c(O)nc(N)nc1N[CH]2C[CH](
    O)[CH](CO[P](O)(O)=O)O2; CN(C=O)c1c(O)nc
    (N)nc1N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2; CN(C=O)c1c(nc(nc1O)N)NC2CC(C(O2)C
    OP(=O)(O)O)O; CN(C=O)c1c(nc(nc1O)N)N[C@H
    ]2C[C@@H]([C@H](O2)COP(=O)(O)O)O    		 N-{2-amino-5-[formyl(methyl)amino]-6-hydroxypyrimidin-4-yl}-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    29326
    MF8
    CHEMBL1431
    DB00331
    ZINC000012859773    		 4 C4 H11 N5 InChI=1S/C4H11N5/c1-9(2)4
    (7)8-3(5)6/h1-2H3,(H5,5,6
    ,7,8);
    XZWYZXLIPXDOLR-UHFFFAOYSA-N    		 CN(C)C(=N)NC(=N)N; [H]/N=C(/N)\N/C(=N\[H
    ])/N(C)C; CN(C)C(=N)NC(N)=N    		 Metformin;
    N,N-Dimethylimidodicarbonimidic diamide
    29327
    MF9
    ZINC000005211284    		 1 C10 H11 Cl O2 S InChI=1S/C10H11ClO2S/c1-7
    (6-10(12)13)14-9-4-2-8(11
    )3-5-9/h2-5,7H,6H2,1H3,(H
    ,12,13)/t7-/m0/s1;
    DSCJEDOCSCNYAI-ZETCQYMHSA-N    		 C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1; C[CH](CC(
    O)=O)Sc1ccc(Cl)cc1; Clc1ccc(SC(C)CC(=O)O
    )cc1; CC(CC(=O)O)Sc1ccc(cc1)Cl; C[C@@H](
    CC(=O)O)Sc1ccc(cc1)Cl    		 (3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
    29328
    MFA    		 0 C7 H14 O5 InChI=1/C7H14O5/c1-3-4(8)
    5(9)6(10)7(11-2)12-3/h3-1
    0H,1-2H3/t3-,4+,5+,6-,7+/
    m0/s1;
    OHWCAVRRXKJCRB-CXNFULCWBA    		 CC1C(C(C(C(O1)OC)O)O)O; C[C@H]1[C@H]([C@
    H]([C@@H]([C@@H](O1)OC)O)O)O; OC1C(O)C(O
    )C(OC1OC)C; CO[CH]1O[CH](C)[CH](O)[CH](O
    )[CH]1O; CO[C@@H]1O[C@@H](C)[C@@H](O)[C@
    @H](O)[C@@H]1O    		 ALPHA-L-1-METHYL-FUCOSE
    29329
    MFB
    CHEMBL1234283
    DB03194
    ZINC000004283898    		 17 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(10)7(11-2)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7-
    /m0/s1;
    OHWCAVRRXKJCRB-XUVCUMPTSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC)O)
    O)O; CC1C(C(C(C(O1)OC)O)O)O; OC1C(O)C(O)
    C(OC1OC)C; CO[CH]1O[CH](C)[CH](O)[CH](O)
    [CH]1O; CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H
    ](O)[C@@H]1O    		 methyl beta-L-fucopyranoside;
    BETA-L-METHYL-FUCOSE;
    methyl 6-deoxy-beta-L-galactopyranoside;
    methyl beta-L-fucoside;
    methyl L-fucoside;
    methyl fucoside
    29330
    MFC
    ZINC000058638366    		 0 C15 H16 F N3 O5 InChI=1S/C15H16FN3O5/c1-7
    (20)13(17)14-18-10(15(24)
    19(14)6-12(22)23)5-8-2-3-
    11(21)9(16)4-8/h2-5,7,13,
    20-21H,6,17H2,1H3,(H,22,2
    3)/b10-5-/t7-,13+/m1/s1;
    QLZXNQSTTQYOCH-QHUHAOFSSA-N    		 C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)F)O)/
    C(=O)N1CC(=O)O)N)O; C[CH](O)[CH](N)C1=NC
    (=Cc2ccc(O)c(F)c2)C(=O)N1CC(O)=O; C[C@@H
    ](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(F)c2)C(=
    O)N1CC(O)=O; CC(C(C1=NC(=Cc2ccc(c(c2)F)O
    )C(=O)N1CC(=O)O)N)O; Fc1c(O)ccc(c1)\C=C2
    /N=C(N(C2=O)CC(=O)O)C(N)C(O)C    		 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5-DIHYDRO-IMIDAZOL-4-ONE
    29331
    MFD
    DB01850    		 0 C20 H29 N O3 InChI=1S/C20H29NO3/c1-14(
    10-11-18(21)16(3)20(22)23
    )12-15(2)19(24-4)13-17-8-
    6-5-7-9-17/h5-12,15-16,18
    -19H,13,21H2,1-4H3,(H,22,
    23)/b11-10+,14-12+/t15-,1
    6+,18+,19-/m1/s1;
    HJVCHYDYCYBBQX-AWKNMOFVSA-N    		 CO[C@H](Cc1ccccc1)[C@H](C)\C=C(C)\C=C\[C
    @H](N)[C@H](C)C(O)=O; O=C(O)C(C)C(N)/C=C
    /C(=C/C(C(OC)Cc1ccccc1)C)C; CO[CH](Cc1cc
    ccc1)[CH](C)C=C(C)C=C[CH](N)[CH](C)C(O)=
    O; CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccccc
    1)OC; C[C@H](\C=C(/C)\C=C\[C@@H]([C@H](C
    )C(=O)O)N)[C@@H](Cc1ccccc1)OC    		 (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYLDECA-4,6-DIENOIC ACID
    29332
    MFE
    CHEMBL117554
    ZINC000013476433    		 1 C15 H12 Cl N3 InChI=1S/C15H12ClN3/c16-1
    2-7-5-11(6-8-12)9-17-15-1
    3-3-1-2-4-14(13)18-10-19-
    15/h1-8,10H,9H2,(H,17,18,
    19);
    BTRLSAYDVSPYCS-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl; Clc1cc
    c(CNc2ncnc3ccccc23)cc1    		 ~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
    29333
    MFF    		 1 C29 H48 N2 O5 InChI=1S/C29H48N2O5/c1-7-
    9-27-22(5)26(33)18-28(36-
    27)25(31)11-8-10-19(2)14-
    21(4)15-20(3)12-13-24(32)
    16-23(30)17-29(34)35-6/h7
    -13,15,21-28,32-33H,14,16
    -18,30-31H2,1-6H3/b9-7+,1
    1-8+,13-12+,19-10+,20-15-
    /t21-,22+,23+,24+,25+,26-
    ,27+,28+/m1/s1;
    PLLUXUKFSITXBR-MOCDELMQSA-N    		 COC(=O)C[C@@H](N)C[C@@H](O)\C=C\C(C)=C/[
    C@H](C)CC(/C)=C/C=C/[C@H](N)[C@@H]1C[C@@
    H](O)[C@H](C)[C@@H](O1)/C=C/C; CC=CC1C(C
    (CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(
    =O)OC)N)O)N)O)C; COC(=O)C[CH](N)C[CH](O)
    C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[
    CH](O)[CH](C)[CH](O1)C=CC; C/C=C/[C@H]1[
    C@H]([C@@H](C[C@H](O1)[C@H](/C=C/C=C(\C)
    /C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](C
    C(=O)OC)N)O)N)O)C    		 methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
    29334
    MFG
    DB08176    		 2 C11 H12 F N InChI=1S/C11H12FN/c1-9(8-
    13)2-3-10-4-6-11(12)7-5-1
    0/h4-8,13H,1-3H2/b13-8+;
    CFVUPEQWSFCCFT-MDWZMJQESA-N    		 Fc1ccc(cc1)CCC(=C)/C=[N@H]; [H]N=CC(=C)C
    Cc1ccc(cc1)F; Fc1ccc(CCC(=C)C=N)cc1; [H]
    /N=C/C(=C)CCc1ccc(cc1)F    		 (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE
    29335
    MFH    		 0 C10 H14 N2 O3 InChI=1S/C10H14N2O3/c11-8
    (6-12-10(14)15)5-7-1-3-9(
    13)4-2-7/h1-4,8,12-13H,5-
    6,11H2,(H,14,15)/t8-/m0/s
    1;
    MAFLUNGZGRQAEK-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](CNC(=O)O)N)O; N[CH](CNC
    (O)=O)Cc1ccc(O)cc1; c1cc(ccc1CC(CNC(=O)O
    )N)O; N[C@H](CNC(O)=O)Cc1ccc(O)cc1    		 [(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
    29336
    MFJ    		 1 C23 H29 O4 P InChI=1S/C23H29O4P/c1-2-3
    -4-5-6-7-8-9-10-13-19-27-
    23(28(24,25)26)22-18-14-1
    6-20-15-11-12-17-21(20)22
    /h4-5,8-18,23H,2-3,6-7,19
    H2,1H3,(H2,24,25,26)/b5-4
    -,9-8-,13-10+/t23-/m1/s1;
    NQBCLJOVYMZXNE-MNTXUOLASA-N    		 CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=O)(O
    )O; CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c
    1cccc2)P(=O)(O)O; CCCC=CCCC=CC=CCO[CH](c
    1cccc2ccccc12)[P](O)(O)=O; CCC\C=C/CC\C=
    C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=
    O; c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=
    C\CCC)P(=O)(O)O    		 [(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
    29337
    MFK
    ZINC000096014554    		 10 C31 H54 N7 O17 P3 S InChI=1S/C31H54N7O17P3S/c
    1-4-5-6-7-8-9-10-11-22(40
    )59-15-14-33-21(39)12-13-
    34-29(43)26(42)31(2,3)17-
    52-58(49,50)55-57(47,48)5
    1-16-20-25(54-56(44,45)46
    )24(41)30(53-20)38-19-37-
    23-27(32)35-18-36-28(23)3
    8/h18-20,24-26,30,41-42H,
    4-17H2,1-3H3,(H,33,39)(H,
    34,43)(H,47,48)(H,49,50)(
    H2,32,35,36)(H2,44,45,46)
    /t20-,24-,25-,26+,30-/m1/
    s1;
    CNKJPHSEFDPYDB-HSJNEKGZSA-N    		 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)O; CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2
    cnc3c(N)ncnc23; CCCCCCCCCC(=O)SCCNC(=O)C
    CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O
    )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCC
    C; CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O    		 decanoyl-CoA
    29338
    MFL    		 2 C25 H37 N5 O7 InChI=1S/C25H37N5O7/c1-25
    (2,3)37-24(36)29-16-6-5-1
    1-30(23(16)35)18(12-14-7-
    8-14)21(33)28-17(19(31)22
    (34)26-4)13-15-9-10-27-20
    (15)32/h5-6,11,14-15,17-1
    9,31H,7-10,12-13H2,1-4H3,
    (H,26,34)(H,27,32)(H,28,3
    3)(H,29,36)/t15-,17-,18-,
    19+/m0/s1;
    GYAZATSRBWQIIG-DSLXNQLJSA-N    		 CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[
    CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O
    ; CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)
    C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O; CC(C)(C)
    OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O;
    CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC
    (=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)
    C)C3=O    		 tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate;
    MG-100 inhibitor (covalently bound to protein)
    29339
    MFM
    CHEMBL593602
    DB08177
    ZINC000002240008    		 2 C17 H12 Cl N O4 S2 InChI=1S/C17H12ClNO4S2/c1
    8-11-3-1-10(2-4-11)13-6-5
    -12(23-13)9-14-16(22)19(1
    7(24)25-14)8-7-15(20)21/h
    1-6,9H,7-8H2,(H,20,21)/b1
    4-9+;
    YZLFZFALAZYTCI-NTEUORMPSA-N    		 OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)c
    c3)/C1=O; c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)
    N(C(=S)S3)CCC(=O)O)Cl; c1cc(ccc1c2ccc(o2
    )C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl; OC(=O)C
    CN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O;
    S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(C
    l)cc2)cc3    		 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
    29340
    MFN    		 23 C35 H44 N4 O16 InChI=1S/C35H44N4O16/c40-
    19-36-16-23-15-21(18-55-2
    3)17-54-22-3-1-20(2-4-22)
    13-14-37-28(41)10-7-26(34
    (50)51)39-30(43)11-8-27(3
    5(52)53)38-29(42)9-5-24(3
    2(46)47)25(33(48)49)6-12-
    31(44)45/h1-4,15,18-19,24
    -27H,5-14,16-17H2,(H,36,4
    0)(H,37,41)(H,38,42)(H,39
    ,43)(H,44,45)(H,46,47)(H,
    48,49)(H,50,51)(H,52,53)/
    t24?,25?,26-,27+/m1/s1;
    RGBIJPWAWLXPOC-XRVZLLLRSA-N    		 O=C(O)C(CCC(=O)O)C(C(=O)O)CCC(=O)NC(C(=O
    )O)CCC(=O)NC(C(=O)O)CCC(=O)NCCc2ccc(OCc1
    cc(oc1)CNC=O)cc2; c1cc(ccc1CCNC(=O)CCC(C
    (=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(CCC(=
    O)O)C(=O)O)C(=O)O)OCc2cc(oc2)CNC=O; c1cc
    (ccc1CCNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@@
    H](C(=O)O)NC(=O)CC[C@H]([C@H](CCC(=O)O)C
    (=O)O)C(=O)O)OCc2cc(oc2)CNC=O; OC(=O)CCC
    ([CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)N
    CCc1ccc(OCc2coc(CNC=O)c2)cc1)C(O)=O)C(O)
    =O)C(O)=O)C(O)=O; OC(=O)CCC([C@@H](CCC(=
    O)N[C@@H](CCC(=O)N[C@H](CCC(=O)NCCc1ccc(
    OCc2coc(CNC=O)c2)cc1)C(O)=O)C(O)=O)C(O)=
    O)C(O)=O    		 N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE
    29341
    MFO
    ZINC000584905623    		 0 C22 H23 N6 O8 P InChI=1S/C22H23N6O8P/c1-1
    1(29)27(14-7-6-12-4-2-3-5
    -13(12)8-14)22-24-18-19(2
    5-21(23)26-20(18)31)28(22
    )17-9-15(30)16(36-17)10-3
    5-37(32,33)34/h2-8,15-17,
    30H,9-10H2,1H3,(H2,32,33,
    34)(H3,23,25,26,31)/t15-,
    16+,17+/m0/s1;
    AEEKNUIQRYLODW-GVDBMIGSSA-N    		 CC(=O)N(c1ccc2ccccc2c1)c3nc4c(n3C5CC(C(O
    5)COP(=O)(O)O)O)NC(=NC4=O)N; CC(=O)N(c1c
    cc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[C@H]5C
    [C@H](O)[C@@H](CO[P](O)(O)=O)O5; CC(=O)N
    (c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[CH
    ]5C[CH](O)[CH](CO[P](O)(O)=O)O5; CC(=O)N
    (c1ccc2ccccc2c1)c3nc4c(n3[C@H]5C[C@@H]([
    C@H](O5)COP(=O)(O)O)O)NC(=NC4=O)N    		 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    29342
    MFP
    ZINC000001487879    		 1 C24 H27 Br N6 O2 InChI=1S/C24H27BrN6O2/c1-
    17-4-9-22(21(25)12-17)31(
    11-10-26)24-13-23(27-16-2
    8-24)29-18-5-7-20(8-6-18)
    33-15-19(32)14-30(2)3/h4-
    9,12-13,16,19,32H,11,14-1
    5H2,1-3H3,(H,27,28,29)/t1
    9-/m1/s1;
    UUISESFNPSRBFN-LJQANCHMSA-N    		 CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N
    )c3ccc(C)cc3Br)cc1; Cc1ccc(c(c1)Br)N(CC#
    N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O; CN(
    C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc
    c(C)cc3Br)cc1; Cc1ccc(c(c1)Br)N(CC#N)c2c
    c(ncn2)Nc3ccc(cc3)OC[C@@H](CN(C)C)O; Brc
    1cc(ccc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2
    )c3)CC#N)C    		 ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
    29343
    MFQ
    ZINC000003581437    		 1 C24 H27 Br N6 O2 InChI=1S/C24H27BrN6O2/c1-
    17-4-9-22(21(25)12-17)31(
    11-10-26)24-13-23(27-16-2
    8-24)29-18-5-7-20(8-6-18)
    33-15-19(32)14-30(2)3/h4-
    9,12-13,16,19,32H,11,14-1
    5H2,1-3H3,(H,27,28,29)/t1
    9-/m0/s1;
    UUISESFNPSRBFN-IBGZPJMESA-N    		 Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(c
    c3)OC[C@H](CN(C)C)O; CN(C)C[C@H](O)COc1c
    cc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1;
    Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(c
    c3)OCC(CN(C)C)O; CN(C)C[CH](O)COc1ccc(Nc
    2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1; Brc1c
    c(ccc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c
    3)CC#N)C    		 ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
    29344
    MFR
    CHEMBL270686
    DB08178
    ZINC000016052675    		 4 C12 H11 N5 O InChI=1S/C12H11N5O/c1-18-
    9-3-5-14-11-10(9)7(6-16-1
    1)8-2-4-15-12(13)17-8/h2-
    6H,1H3,(H,14,16)(H2,13,15
    ,17);
    GGEWEQJWGGJUHO-UHFFFAOYSA-N    		 COc1ccnc2c1c(c[nH]2)c3ccnc(n3)N; COc1ccn
    c2[nH]cc(c3ccnc(N)n3)c12; n1ccc(OC)c2c1n
    cc2c3nc(ncc3)N    		 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
    29345
    MFT
    ZINC000058638554    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -4-13(11(16)12(2)10(6)15)
    9-3-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,3,5H2,
    1-2H3,(H2,17,18,19)/t7-,8
    +,9+/m0/s1;
    NTZJWSXYZFTRBM-DJLDLDEBSA-N    		 CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2; CN1C(=O)N(C=C(C)C1=
    O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; CC
    1=CN(C(=O)N(C1=O)C)C2CC(C(O2)COP(=O)(O)O
    )O; CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([
    C@H](O2)COP(=O)(O)O)O; O=P(O)(O)OCC2OC(N
    1C(=O)N(C(=O)C(=C1)C)C)CC2O    		 3-methylthymidine 5'-(dihydrogen phosphate)
    29346
    MFU
    CHEMBL1234282
    DB03879
    ZINC000002509839    		 193 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(10)7(11-2)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7+
    /m0/s1;
    OHWCAVRRXKJCRB-CXNFULCWSA-N    		 CC1C(C(C(C(O1)OC)O)O)O; C[C@H]1[C@H]([C@
    H]([C@@H]([C@@H](O1)OC)O)O)O; OC1C(O)C(O
    )C(OC1OC)C; CO[CH]1O[CH](C)[CH](O)[CH](O
    )[CH]1O; CO[C@@H]1O[C@@H](C)[C@@H](O)[C@
    @H](O)[C@@H]1O    		 methyl alpha-L-fucopyranoside;
    ALPHA-L-METHYL-FUCOSE;
    methyl 6-deoxy-alpha-L-galactopyranoside;
    methyl alpha-L-fucoside;
    methyl L-fucoside;
    methyl fucoside
    29347
    MFV    		 0 C16 H19 N3 O5 InChI=1S/C16H19N3O5/c1-8-
    5-10(3-4-12(8)21)6-11-16(
    24)19(7-13(22)23)15(18-11
    )14(17)9(2)20/h3-6,9,14,2
    0-21H,7,17H2,1-2H3,(H,22,
    23)/b11-6-/t9-,14+/m1/s1;
    ZMLILWZLIXQOMW-WOKDAPTFSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(C)c2)C(
    =O)N1CC(O)=O; Cc1cc(ccc1O)C=C2C(=O)N(C(=
    N2)C(C(C)O)N)CC(=O)O; C[C@@H](O)[C@H](N)
    C1=N\C(=C/c2ccc(O)c(C)c2)C(=O)N1CC(O)=O;
    NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(
    C)c(cc2)O; Cc1cc(ccc1O)/C=C\2/C(=O)N(C(=
    N2)[C@H]([C@@H](C)O)N)CC(=O)O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    29348
    MFW
    CHEMBL18620
    ZINC000000895304    		 2 C5 H8 O InChI=1S/C5H8O/c6-5-3-1-2
    -4-5/h1-4H2;
    BGTOWKSIORTVQH-UHFFFAOYSA-N    		 C1CCC(=O)C1; O=C1CCCC1 cyclopentanone
    29349
    MFX
    CHEMBL32
    DB00218
    ZINC000003826253    		 7 C21 H24 F N3 O4 InChI=1S/C21H24FN3O4/c1-2
    9-20-17-13(19(26)14(21(27
    )28)9-25(17)12-4-5-12)7-1
    5(22)18(20)24-8-11-3-2-6-
    23-16(11)10-24/h7,9,11-12
    ,16,23H,2-6,8,10H2,1H3,(H
    ,27,28)/t11-,16+/m0/s1;
    FABPRXSRWADJSP-MEDUHNTESA-N    		 COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=
    O)C(=CN(C5CC5)c14)C(O)=O; COc1c(N2C[CH]3
    CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)
    C(O)=O; Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c
    2N4CC3CCCNC3C4)C5CC5; COc1c2c(cc(c1N3CC4
    CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O; COc1
    c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)
    C(=CN2C5CC5)C(=O)O    		 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
    moxifloxacin
    29350
    MFY
    ZINC000083381965    		 1 C9 H12 Cl N O3 S InChI=1S/C9H12ClNO3S/c10-
    9-3-1-8(2-4-9)7-11-5-6-15
    (12,13)14/h1-4,11H,5-7H2,
    (H,12,13,14);
    LPASPBAPDABFEL-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNCc1ccc(Cl)cc1; Clc1ccc(cc
    1)CNCCS(=O)(=O)O; c1cc(ccc1CNCCS(=O)(=O)
    O)Cl    		 2-[(4-chlorobenzyl)amino]ethanesulfonic acid
    29351
    MFZ
    ZINC000263621124    		 2 C11 H7 Cl2 N O InChI=1S/C11H7Cl2NO/c12-8
    -3-4-9(13)11-10(8)7(6-14-
    11)2-1-5-15/h3-4,6,14-15H
    ,5H2;
    VIZAOCOKGQUJRZ-UHFFFAOYSA-N    		 c1cc(c2c(c1Cl)c(c[nH]2)C#CCO)Cl; OCC#Cc1
    c[nH]c2c(Cl)ccc(Cl)c12    		 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol
    29352
    MG
    DB01378    		 51817 Mg InChI=1S/Mg/q+2;
    JLVVSXFLKOJNIY-UHFFFAOYSA-N    		 [Mg+2]; [Mg++] MAGNESIUM ION
    29353
    MG0
    CHEMBL3114000
    ZINC000098209174    		 2 C18 H18 F6 N4 O3 S InChI=1S/C18H18F6N4O3S/c1
    9-17(20,21)16(29,18(22,23
    )24)12-1-3-13(4-2-12)27-7
    -9-28(10-8-27)32(30,31)14
    -5-6-15(25)26-11-14/h1-6,
    11,29H,7-10H2,(H2,25,26);
    KSFOBWMWXKUTRU-UHFFFAOYSA-N    		 c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC
    2)S(=O)(=O)c3ccc(nc3)N; Nc1ccc(cn1)[S](=
    O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)
    C(F)(F)F; O=S(=O)(c1ccc(nc1)N)N3CCN(c2cc
    c(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3    		 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;
    AMG-5980
    29354
    MG1
    ZINC000058638555    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-10(18)8-9(14-11(15)12)1
    6(4-13-8)7-2-5(17)6(23-7)
    3-22-24(19,20)21/h4-7,17H
    ,2-3H2,1H3,(H2,12,14)(H2,
    19,20,21)/t5-,6+,7+/m0/s1;
    GQIQEQNQLGRCMV-RRKCRQDMSA-N    		 CN1C(=O)c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)O)N=C1N; CN1C(=Nc2n(cnc2C1=
    O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
    )N; O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3)CO
    P(=O)(O)O; CN1C(=O)c2c(n(cn2)C3CC(C(O3)C
    OP(=O)(O)O)O)N=C1N; CN1C(=Nc2n(cnc2C1=O)
    [CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N    		 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
    29355
    MG2    		 1 C16 H18 F3 N3 O3 S InChI=1S/C16H18F3N3O3S/c1
    7-16(18,19)11-3-1-2-4-13(
    11)26(24,25)10-7-12(21-8-
    10)14(23)22-15(9-20)5-6-1
    5/h1-4,9-10,12,20-21H,5-8
    H2,(H,22,23)/b20-9+/t10-,
    12+/m1/s1;
    WIKZXNNJWQPKLI-FGAGOUGJSA-N    		 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2)S
    (=O)(=O)c3ccccc3C(F)(F)F; FC(F)(F)c1cccc
    c1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(
    CC3)C=N; c1ccc(c(c1)C(F)(F)F)S(=O)(=O)C2
    CC(NC2)C(=O)NC3(CC3)C=N; FC(F)(F)c1ccccc
    1[S](=O)(=O)[CH]2CN[CH](C2)C(=O)NC3(CC3)
    C=N; O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)
    c2ccccc2C(F)(F)F)C3    		 (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
    29356
    MG3    		 2 C36 H44 Cl2 N8 O3 S InChI=1S/C36H44Cl2N8O3S/c
    1-46-31(18-23-20-42-28-10
    -3-2-9-24(23)28)34(48)44-
    21-25-26(37)13-14-27(38)3
    2(25)50-35-22(8-7-17-41-3
    5)19-43-29(12-6-16-40)33(
    47)45-30(36(46)49)11-4-5-
    15-39/h2-3,7-10,13-14,17,
    20,29-31,42-43H,4-6,11-12
    ,15-16,18-19,21,39-40H2,1
    H3,(H,44,48)(H,45,47)/t29
    -,30-,31-/m0/s1;
    GBONSZKSVKTWGU-CHQNGUEUSA-N    		 CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=
    O)NC(C1=O)CCCCN)CCCN)Cl)Cl)Cc4c[nH]c5c4c
    ccc5; Clc1ccc(Cl)c2CNC(=O)C(Cc3c[NH]c4cc
    ccc43)N(C)C(=O)C(CCCCN)NC(=O)C(NCc3cccnc
    3Sc12)CCCN; CN1[C@H](C(=O)NCc2c(ccc(c2Sc
    3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)
    CCCN)Cl)Cl)Cc4c[nH]c5c4cccc5; CN1[C@@H](
    Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c
    4Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCC
    CN)C1=O; CN1[CH](Cc2c[nH]c3ccccc23)C(=O)
    NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[CH](CCCN)C
    (=O)N[CH](CCCCN)C1=O    		 (7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
    29357
    MG5
    ZINC000098209175    		 1 C15 H25 N O11 S InChI=1S/C15H25NO11S/c1-4
    -9(17)25-12-8(7-23-28(16,
    21)22)24-15(20)14(27-11(1
    9)6-3)13(12)26-10(18)5-2/
    h8,12-15,20H,4-7H2,1-3H3,
    (H2,16,21,22)/t8-,12-,13+
    ,14-,15-/m1/s1;
    TUQHVAPJYYJQSN-VIPIRZDLSA-N    		 CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O
    )[CH](OC(=O)CC)[CH]1OC(=O)CC; CCC(=O)O[C
    @H]1[C@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H]
    (OC(=O)CC)[C@@H]1OC(=O)CC; CCC(=O)OC1C(O
    C(C(C1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N;
    CCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]
    1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N; O=S(=
    O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)C1OC(=
    O)CC)N    		 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-glucose
    29358
    MG7
    CHEMBL1234293
    DB03493
    ZINC000018130229    		 7 C11 H16 N5 O5 InChI=1S/C11H15N5O5/c1-15
    -3-16(8-5(15)9(20)14-11(1
    2)13-8)10-7(19)6(18)4(2-1
    7)21-10/h3-4,6-7,10,17-19
    H,2H2,1H3,(H2-,12,13,14,2
    0)/p+1/t4-,6-,7-,10-/m1/s
    1;
    OGHAROSJZRTIOK-KQYNXXCUSA-O    		 C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3N
    =C(N)NC(=O)c13; C[n+]1cn([C@@H]2O[C@H](C
    O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13; C[
    n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CO)O)O; O=C1c2[n+](cn(c2N=
    C(N)N1)C3OC(C(O)C3O)CO)C; C[n+]1cn(c2c1C
    (=O)NC(=N2)N)C3C(C(C(O3)CO)O)O    		 7-METHYLGUANOSINE
    29359
    MG8    		 4 C15 H31 N O6 InChI=1S/C15H31NO6/c1-3-4
    -5-6-7-8-13(20)16(2)9-11(
    18)14(21)15(22)12(19)10-1
    7/h11-12,14-15,17-19,21-2
    2H,3-10H2,1-2H3;
    SBWGZAXBCCNRTM-UHFFFAOYSA-N    		 CCCCCCCC(=O)N(C)C[C@@H]([C@@H]([C@@H]([C
    @@H](CO)O)O)O)O; CCCCCCCC(=O)N(C)CC(O)C(
    O)C(O)C(O)CO; O=C(N(C)CC(O)C(O)C(O)C(O)C
    O)CCCCCCC; CCCCCCCC(=O)N(C)CC(C(C(C(CO)O
    )O)O)O    		 N-OCTANOYL-N-METHYLGLUCAMINE;
    MEGA 8;
    N-(D-GLUCITYL)-N-METHYLOCTANAMIDE
    29360
    MG9
    CHEMBL3114185    		 2 C21 H20 F6 N4 O3 S InChI=1S/C21H20F6N4O3S/c1
    -2-3-16-13-30(35(33,34)17
    -8-9-18(28)29-12-17)10-11
    -31(16)15-6-4-14(5-7-15)1
    9(32,20(22,23)24)21(25,26
    )27/h4-9,12,16,32H,10-11,
    13H2,1H3,(H2,28,29)/t16-/
    m0/s1;
    SIFKNECWLVONIH-INIZCTEOSA-N    		 CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)
    C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3; O=S(=O)
    (c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(
    C(F)(F)F)C(F)(F)F)CC3; CC#CC1CN(CCN1c2cc
    c(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3
    ccc(nc3)N; CC#C[C@H]1CN(CCN1c2ccc(cc2)C(
    C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)
    N; CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(
    F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3    		 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol;
    AMG-3969
    29361
    MGA    		 0 C7 H14 O6 InChI=1/C7H14O6/c1-12-7-6
    (11)5(10)4(9)3(2-8)13-7/h
    3-11H,2H2,1H3/t3-,4+,5+,6
    -,7-/m1/s1;
    HOVAGTYPODGVJG-VOQCIKJUBJ    		 OC1C(O)C(O)C(OC1OC)CO; CO[C@H]1[C@@H]([C
    @H]([C@H]([C@H](O1)CO)O)O)O; CO[CH]1O[CH
    ](CO)[CH](O)[CH](O)[CH]1O; CO[C@@H]1O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]1O; COC1C(C(C
    (C(O1)CO)O)O)O    		 BETA-METHYL-D-GALACTOSIDE
    29362
    MGB
    CHEMBL216913
    DB12967
    ZINC000004557060    		 2 C5 H12 N8 InChI=1S/C5H12N8/c1-3(11-
    13-5(8)9)2-10-12-4(6)7/h2
    H,1H3,(H4,6,7,12)(H4,8,9,
    13)/b10-2+,11-3+;
    MXWHMTNPTTVWDM-NXOFHUPFSA-N    		 N(/NC(=[N@H])N)=C\C(=N\NC(=[N@H])N)C; [H
    ]/N=C(\N)/N/N=C/C(=NNC(=N)N)C; CC(/C=N/N
    C(N)=N)=N\NC(N)=N; CC(C=NNC(N)=N)=NNC(N)
    =N; [H]N=C(N)NN=CC(=NNC(=N)N)C    		 METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
    29363
    MGC
    ZINC000005883988    		 14 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(12
    )10-6-8(14)7(13)5(3-11)16
    -9(6)15-2/h5-9,11,13-14H,
    3H2,1-2H3,(H,10,12)/t5-,6
    -,7+,8-,9+/m1/s1;
    ZEVOCXOZYFLVKN-ZEBDFXRSSA-N    		 CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1
    NC(C)=O; CO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO)C
    ; CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H
    ]1OC)CO)O)O; CC(=O)NC1C(C(C(OC1OC)CO)O)O    		 methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside;
    ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE;
    methyl 2-acetamido-2-deoxy-alpha-D-galactoside;
    methyl 2-acetamido-2-deoxy-D-galactoside;
    methyl 2-acetamido-2-deoxy-galactoside
    29364
    MGD
    ZINC000195757106    		 388 C20 H26 N10 O13 P2 S2 InChI=1S/C20H26N10O13P2S2
    /c21-19-26-13-7(15(33)28-
    19)24-6-12(47)11(46)5(41-
    17(6)25-13)2-40-45(37,38)
    43-44(35,36)39-1-4-9(31)1
    0(32)18(42-4)30-3-23-8-14
    (30)27-20(22)29-16(8)34/h
    3-6,9-10,17-18,24,31-32,4
    6-47H,1-2H2,(H,35,36)(H,3
    7,38)(H3,22,27,29,34)(H4,
    21,25,26,28,33)/t4-,5-,6+
    ,9-,10-,17-,18-/m1/s1;
    VQAGYJCYOLHZDH-ILXWUORBSA-N    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)
    n5cnc6C(=O)NC(=Nc56)N)C(=C3S)S)C(=O)N1;
    c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    CC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S)
    S)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O
    )(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(
    N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N; O=
    C1C=2NC3C(S)=C(S)C(OC3NC=2N=C(N)N1)COP(=
    O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O
    )C(O)C6O; NC1=NC2=C(N[C@@H]3[C@H](N2)O[C
    @H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O
    [C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc
    56)N)C(=C3S)S)C(=O)N1    		 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE;
    MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE
    29365
    MGE
    DB04735
    ZINC000053683624    		 0 C38 H72 O10 InChI=1S/C38H72O10/c1-3-5
    -7-9-11-13-15-16-17-19-21
    -23-25-27-34(41)47-31(30-
    46-38-37(44)36(43)35(42)3
    2(28-39)48-38)29-45-33(40
    )26-24-22-20-18-14-12-10-
    8-6-4-2/h31-32,35-39,42-4
    4H,3-30H2,1-2H3/t31-,32+,
    35+,36+,37+,38-/m1/s1;
    FIJGNIAJTZSERN-DQQGJSMTSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@H
    ]([C@H]([C@H]([C@@H](O1)CO)O)O)O)COC(=O)
    CCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC(COC
    1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC
    ; O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C
    (O)C(O)C1O)CO)CCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H
    ](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
    ; CCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH]
    (CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCC
    CCCC    		 (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE;
    MONOGALACTOSYL-DIACYLGLYCEROL
    29366
    MGF    		 47 F3 Mg InChI=1S/3FH.Mg/h3*1H;/q;
    ;;+2/p-3;
    GJOMWUHGUQLOAC-UHFFFAOYSA-K    		 F[Mg-](F)F TRIFLUOROMAGNESATE
    29367
    MGG    		 0 C9 H17 N4 O5 InChI=1S/C9H16N4O5/c10-9(
    11)12-3-1-2-5(8(17)18)13-
    6(14)4-7(15)16/h5H,1-4H2,
    (H,13,14)(H,15,16)(H,17,1
    8)(H4,10,11,12)/p+1/t5-/m
    1/s1;
    OBXDDNPKMORRHB-RXMQYKEDSA-O    		 C(CC(C(=O)O)NC(=O)CC(=O)O)CNC(=[NH2+])N;
    C(C[C@H](C(=O)O)NC(=O)CC(=O)O)CNC(=[NH2
    +])N; O=C(NC(C(=O)O)CCCNC(=[NH2+])\N)CC(
    =O)O; NC(=[NH2+])NCCC[CH](NC(=O)CC(O)=O)
    C(O)=O; NC(=[NH2+])NCCC[C@@H](NC(=O)CC(O
    )=O)C(O)=O    		 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID;
    D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION
    29368
    MGH
    ZINC000095921294    		 2 C20 H24 N4 O6 InChI=1S/C20H24N4O6/c1-30
    -20(29)16(9-15-10-21-13-2
    2-15)23-17(25)11-24(12-19
    (27)28)18(26)8-7-14-5-3-2
    -4-6-14/h2-6,10,13,16H,7-
    9,11-12H2,1H3,(H,21,22)(H
    ,23,25)(H,27,28)/t16-/m1/
    s1;
    FTBNIEVYMZAOPN-MRXNPFEDSA-N    		 COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)
    =O)C(=O)CCc2ccccc2; COC(=O)[C@@H](Cc1c[n
    H]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2;
    COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O
    )C(=O)CCc2ccccc2; COC(=O)C(Cc1c[nH]cn1)N
    C(=O)CN(CC(=O)O)C(=O)CCc2ccccc2; O=C(O)C
    N(C(=O)CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2nc
    nc2    		 methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate;
    (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl ester
    29369
    MGI
    CHEMBL1234300
    DB08179
    ZINC000036430941    		 4 C16 H16 O6 InChI=1S/C16H16O6/c1-8-4-
    12(18)15(19)13(5-8)22-10-
    6-9(2)14(11(17)7-10)16(20
    )21-3/h4-7,17-19H,1-3H3;
    BLXSEOJIXHWXQJ-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)
    O; O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C
    ; COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O    		 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate;
    methyl-gerfelin
    29370
    MGJ
    CHEMBL3235416
    ZINC000095921402    		 2 C20 H27 N5 O4 InChI=1S/C20H27N5O4/c1-21
    -20(29)17(10-16-11-22-14-
    23-16)24-18(26)12-25(13-1
    9(27)28)9-5-8-15-6-3-2-4-
    7-15/h2-4,6-7,11,14,17H,5
    ,8-10,12-13H2,1H3,(H,21,2
    9)(H,22,23)(H,24,26)(H,27
    ,28)/t17-/m0/s1;
    QEPAXTJXHXPFJN-KRWDZBQOSA-N    		 CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCC
    c2ccccc2)CC(=O)O; CNC(=O)[CH](Cc1c[nH]cn
    1)NC(=O)CN(CCCc2ccccc2)CC(O)=O; CNC(=O)[
    C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC
    (O)=O; CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCC
    c2ccccc2)CC(=O)O; O=C(O)CN(CCCc1ccccc1)C
    C(=O)NC(C(=O)NC)Cc2ncnc2    		 N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide;
    [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid
    29371
    MGK
    CHEMBL3235414
    ZINC000095921297    		 2 C20 H26 N4 O5 InChI=1S/C20H26N4O5/c1-29
    -20(28)17(10-16-11-21-14-
    22-16)23-18(25)12-24(13-1
    9(26)27)9-5-8-15-6-3-2-4-
    7-15/h2-4,6-7,11,14,17H,5
    ,8-10,12-13H2,1H3,(H,21,2
    2)(H,23,25)(H,26,27)/t17-
    /m0/s1;
    OLFNGPVNZBLJOR-KRWDZBQOSA-N    		 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2cc
    ccc2)CC(O)=O; COC(=O)[C@H](Cc1[nH]cnc1)N
    C(=O)CN(CCCc2ccccc2)CC(O)=O; O=C(O)CN(CC
    Cc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2; COC
    (=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)C
    C(=O)O; COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C
    [N@](CCCc2ccccc2)CC(=O)O    		 methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate;
    ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester
    29372
    MGL
    CHEMBL132186
    DB01642
    ZINC000004262103    		 14 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6-,7-/m1/s1;
    HOVAGTYPODGVJG-XUUWZHRGSA-N    		 OC1C(O)C(O)C(OC1OC)CO; CO[C@H]1[C@@H]([C
    @H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH]1O[C
    H](CO)[CH](O)[CH](O)[CH]1O; CO[C@@H]1O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]1O; COC1C(C
    (C(C(O1)CO)O)O)O    		 methyl beta-D-glucopyranoside;
    O1-METHYL-GLUCOSE;
    methyl beta-D-glucoside;
    methyl D-glucoside;
    methyl glucoside
    29373
    MGM
    CHEMBL71360
    DB08180    		 65 C19 H37 N O7 P2 InChI=1S/C19H37NO7P2/c1-1
    7(2)9-6-10-18(3)11-7-12-1
    9(4)13-8-14-20(5)15-16-26
    -29(24,25)27-28(21,22)23/
    h9,11,13H,6-8,10,12,14-16
    H2,1-5H3,(H,24,25)(H2,21,
    22,23)/b18-11+,19-13+;
    OEMBPHBKZPOPBN-NWLVNBMCSA-N    		 CN(CCO[P@@](O)(=O)O[P](O)(O)=O)CC/C=C(C)
    /CC\C=C(/C)CCC=C(C)C; CC(=CCC/C(=C/CC/C(
    =C/CCN(C)CCO[P@](=O)(O)OP(=O)(O)O)/C)/C)
    C; CC(=CCCC(=CCCC(=CCCN(C)CCOP(=O)(O)OP(
    =O)(O)O)C)C)C; CN(CCO[P](O)(=O)O[P](O)(O
    )=O)CCC=C(C)CCC=C(C)CCC=C(C)C; O=P(OP(=O
    )(OCCN(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
    )O)(O)O    		 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE;
    3-AZAGERANYLGERANYL DIPHOSPHATE
    29374
    MGN
    ZINC000001675043    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-6(8
    ,5(10)11)3-2-4(7)9/h2-3,8
    H2,1H3,(H2,7,9)(H,10,11)/
    t6-/m0/s1;
    YLTNWAQTQJRBKR-LURJTMIESA-N    		 C[C@](N)(CCC(N)=O)C(O)=O; C[C](N)(CCC(N)
    =O)C(O)=O; C[C@](CCC(=O)N)(C(=O)O)N; CC(
    CCC(=O)N)(C(=O)O)N; O=C(N)CCC(N)(C(=O)O)
    C    		 2-METHYL-GLUTAMINE
    29375
    MGO
    ZINC000016052587    		 8 C12 H20 N4 O14 P3 InChI=1S/C12H19N4O14P3/c1
    -15-4-16(5-2-7(13)14-11(1
    9)8(5)15)12-10(18)9(17)6(
    28-12)3-27-32(23,24)30-33
    (25,26)29-31(20,21)22/h2,
    4,6,9-10,12,17-18H,3H2,1H
    3,(H6-,13,14,19,20,21,22,
    23,24,25,26)/p+1/t6-,9-,1
    0-,12-/m1/s1;
    LPHBJZOLBGBNJF-XYHAGOFUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=C2)N)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C[n+]1c
    n([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]2O)c3C=C(N)NC(=O)c13
    ; C[n+]1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O
    [P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
    )c3C=C(N)NC(=O)c13; O=P(O)(O)OP(=O)(O)OP
    (=O)(O)OCC3OC(n1c[n+](c2c1C=C(N)NC2=O)C)
    C(O)C3O; C[n+]1cn(c2c1C(=O)NC(=C2)N)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[
    P@@](=O)(O)OP(=O)(O)O)O)O    		 [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE
    29376
    MGP
    CHEMBL1234303
    DB02716
    ZINC000015601432    		 78 C11 H19 N5 O14 P3 InChI=1S/C11H18N5O14P3/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    28-10)2-27-32(23,24)30-33
    (25,26)29-31(20,21)22/h3-
    4,6-7,10,17-18H,2H2,1H3,(
    H6-,12,13,14,19,20,21,22,
    23,24,25,26)/p+1/t4-,6-,7
    -,10-/m1/s1;
    DKVRNHPCAOHRSI-KQYNXXCUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)
    (O)OP(=O)(O)O)O)O; C[n+]1cn([C@@H]2O[C@H
    ](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)
    [C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13; C[n+
    ]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP
    (=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N
    )NC1=O)C)C(O)C3O; C[n+]1cn([CH]2O[CH](CO
    [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O
    )[CH]2O)c3N=C(N)NC(=O)c13    		 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
    29377
    MGQ
    CHEMBL1234304
    ZINC000016052588    		 2 C17 H21 N5 O8 P InChI=1S/C17H20N5O8P/c18-
    17-19-14-11(15(25)20-17)2
    1(6-9-4-2-1-3-5-9)8-22(14
    )16-13(24)12(23)10(30-16)
    7-29-31(26,27)28/h1-5,8,1
    0,12-13,16,23-24H,6-7H2,(
    H4-,18,19,20,25,26,27,28)
    /p+1/t10-,12-,13-,16-/m1/
    s1;
    WMKJRKYLDWLLPS-XNIJJKJLSA-O    		 O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)CO
    P(=O)(O)O)Cc4ccccc4; c1ccc(cc1)C[n+]2cn(
    c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C
    @H](O4)COP(=O)(O)O)O)O; c1ccc(cc1)C[n+]2
    cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(
    O)O)O)O; NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O
    )N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    4O; NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[
    C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]4O    		 7-BENZYL GUANINE MONOPHOSPHATE
    29378
    MGR
    CHEMBL1181633
    DB03895
    ZINC000003953819    		 16 C23 H25 N2 InChI=1S/C23H25N2/c1-24(2
    )21-14-10-19(11-15-21)23(
    18-8-6-5-7-9-18)20-12-16-
    22(17-13-20)25(3)4/h5-17H
    ,1-4H3/q+1;
    VFCNQNZNPKRXIT-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=
    [N+](C)C; CN(C)c1ccc(cc1)C(=C2C=CC(=[N+]
    (C)C)C=C2)c3ccccc3; C(=C1\C=C/C(=[N+](/C
    )C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3    		 MALACHITE GREEN
    29379
    MGS
    ZINC000006490928    		 1 C12 H23 N O7 InChI=1S/C12H23NO7/c1-6-8
    (13-11(17)7(15)4-5-14)9(1
    6)10(18-2)12(19-3)20-6/h6
    -10,12,14-16H,4-5H2,1-3H3
    ,(H,13,17)/t6-,7-,8-,9+,1
    0+,12+/m1/s1;
    NGGZJRAGGXAXNO-DZXYHILESA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)
    OC)O)NC(=O)[C@@H](CCO)O; CO[C@H]1O[C@H](
    C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H
    ]1OC; O=C(NC1C(OC(OC)C(OC)C1O)C)C(O)CCO;
    CO[CH]1O[CH](C)[CH](NC(=O)[CH](O)CCO)[C
    H](O)[CH]1OC; CC1C(C(C(C(O1)OC)OC)O)NC(=
    O)C(CCO)O    		 methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside;
    1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-ALPHA-D-MANNOPYRANOSIDE;
    methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannoside;
    methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-D-mannoside;
    methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-mannoside
    29380
    MGT
    CHEMBL1234306
    DB03358
    ZINC000036753028    		 65 C11 H20 N5 O14 P3 InChI=1S/C11H20N5O14P3/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    28-10)2-27-32(23,24)30-33
    (25,26)29-31(20,21)22/h4,
    6-7,10,17-18H,2-3H2,1H3,(
    H,23,24)(H,25,26)(H2,20,2
    1,22)(H3,12,13,14,19)/t4-
    ,6-,7-,10-/m1/s1;
    BUJQMJUTTBGELS-KQYNXXCUSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N
    =C(N)NC(=O)C=2N(C1)C)C(O)C3O; CN1CN(C2=C
    1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O)O)O; CN1CN([C@@H]2O[C@H]
    (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N; CN
    1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N
    3)N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O
    )(O)OP(=O)(O)O)O)O    		 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
    29381
    MGV
    ZINC000016052589    		 2 C17 H20 F N5 O8 P InChI=1S/C17H19FN5O8P/c18
    -9-3-1-8(2-4-9)5-22-7-23(
    14-11(22)15(26)21-17(19)2
    0-14)16-13(25)12(24)10(31
    -16)6-30-32(27,28)29/h1-4
    ,7,10,12-13,16,24-25H,5-6
    H2,(H4-,19,20,21,26,27,28
    ,29)/p+1/t10-,12-,13-,16-
    /m1/s1;
    VLABRVWLURSKLS-XNIJJKJLSA-O    		 c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H
    ]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
    )F; Fc1ccc(cc1)C[n+]3c2c(N=C(N)NC2=O)n(c
    3)C4OC(C(O)C4O)COP(=O)(O)O; c1cc(ccc1C[n
    +]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=
    O)(O)O)O)O)F; NC1=Nc2n(c[n+](Cc3ccc(F)cc
    3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]4O; NC1=Nc2n(c[n+](Cc3ccc(F)cc3)
    c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]4O    		 P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE
    29382
    MGW
    CHEMBL3235413
    ZINC000095921295    		 2 C19 H24 N4 O5 InChI=1S/C19H24N4O5/c1-28
    -19(27)16(9-15-10-20-13-2
    1-15)22-17(24)11-23(12-18
    (25)26)8-7-14-5-3-2-4-6-1
    4/h2-6,10,13,16H,7-9,11-1
    2H2,1H3,(H,20,21)(H,22,24
    )(H,25,26)/t16-/m0/s1;
    GGPUXIJTYUPCEL-INIZCTEOSA-N    		 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2
    )CC(=O)O; COC(=O)[CH](Cc1[nH]cnc1)NC(=O)
    CN(CCc2ccccc2)CC(O)=O; COC(=O)[C@H](Cc1c
    nc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O;
    COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2c
    cccc2)CC(O)=O; O=C(O)CN(CCc1ccccc1)CC(=O
    )NC(C(=O)OC)Cc2cncn2    		 methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate;
    ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester
    29383
    MGX
    ZINC000004658576    		 8 C2 H7 N3 InChI=1S/C2H7N3/c1-5-2(3)
    4/h1H3,(H4,3,4,5);
    CHJJGSNFBQVOTG-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC; CNC(N)=N; [N@H]=C(N)NC;
    [H]N=C(N)NC    		 1-METHYLGUANIDINE
    29384
    MGY    		 0 C3 H7 N O2 InChI=1/C3H7NO2/c1-4-2-3(
    5)6/h4H,2H2,1H3,(H,5,6)/f
    /h5H;
    FSYKKLYZXJSNPZ-JSWHHWTPCS    		 O=C(O)CNC; CNCC(O)=O; CNCC(=O)O N-METHYLGLYCINE
    29385
    MGZ
    CHEMBL3341939
    ZINC000038846715    		 1 C15 H10 Cl F3 O3 InChI=1S/C15H10ClF3O3/c16
    -11-6-4-9(5-7-11)13(14(20
    )21)22-12-3-1-2-10(8-12)1
    5(17,18)19/h1-8,13H,(H,20
    ,21)/t13-/m1/s1;
    DDTQLPXXNHLBAB-CYBMUJFWSA-N    		 OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl
    )cc2; OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2c
    cc(Cl)cc2; Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)
    (F)F)C(=O)O; c1cc(cc(c1)OC(c2ccc(cc2)Cl)
    C(=O)O)C(F)(F)F; c1cc(cc(c1)O[C@H](c2ccc
    (cc2)Cl)C(=O)O)C(F)(F)F    		 (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
    Metaglidasen
    29386
    MH0    		 23 C34 H36 Fe N4 O4 InChI=1S/C34H36N4O4.Fe/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H,39,40)(H,41,42);/b2
    5-13-,26-13-,27-14-,28-15
    -,29-14-,30-15-,31-16-,32
    -16-;;
    CKMCSMAXNUVLQI-RGGAHWMASA-N    		 [Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8
    N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C
    7C)CCC(O)=O)C(=C6C)CC; CCC1=C(C2=CC3=[N]
    4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6
    C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)
    O)C; O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=
    C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N
    =78)CCC(=O)O)C)C)CC)C)CC)C    		 Mesoheme
    29387
    MH1    		 0 C7 H11 N3 O2 InChI=1/C7H11N3O2/c1-10-3
    -5(9-4-10)2-6(8)7(11)12/h
    3-4,6H,2,8H2,1H3,(H,11,12
    )/t6-/m0/s1/f/h11H;
    BRMWTNUJHUMWMS-LBISWHJPDF    		 Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C(
    O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1
    cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn
    (c1)C    		 1-methyl-L-histidine
    29388
    MH2    		 0 H Mn O InChI=1S/Mn.H2O/h;1H2/q+3
    ;/p-1;
    COIFCHMDWGZDDC-UHFFFAOYSA-M    		 O[Mn++]; [Mn+2]O; O[Mn+2] MANGANESE ION, 1 HYDROXYL COORDINATED;
    [MN(OH)]+
    29389
    MH3    		 0 H Mn O InChI=1/Mn.H2O/h;1H2/q+4;
    /p-1/fMn.HO/h;1h/qm;-1/rH
    MnO/c1-2/h2H/q+3;
    FBMMUXAGOGMREU-FEEMQOGHCD    		 O[Mn+3]; [Mn+3]O MANGANESE ION, 1 HYDROXYL COORDINATED;
    [MN(OH)]2+
    29390
    MH4
    CHEMBL1169805
    ZINC000053226666    		 1 C29 H33 N9 O InChI=1S/C29H33N9O/c1-19-
    16-20(10-11-30-19)17-31-2
    8(39)26-24-9-4-21-18-32-2
    9(34-25(21)27(24)37(3)35-
    26)33-22-5-7-23(8-6-22)38
    -14-12-36(2)13-15-38/h5-8
    ,10-11,16,18H,4,9,12-15,1
    7H2,1-3H3,(H,31,39)(H,32,
    33,34);
    BMPXFYMECYEYOL-UHFFFAOYSA-N    		 Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(
    n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3; CN1CCN(CC
    1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NC
    c6ccnc(C)c6)cc2; O=C(NCc1ccnc(c1)C)c4nn(
    c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)
    C    		 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    29391
    MH5
    ZINC000000502908    		 2 C13 H13 N O2 S InChI=1S/C13H13NO2S/c1-9-
    5-6-12(17-9)8-14-11-4-2-3
    -10(7-11)13(15)16/h2-7,14
    H,8H2,1H3,(H,15,16);
    PMNTXRWWXFDZFS-UHFFFAOYSA-N    		 Cc1sc(CNc2cccc(c2)C(O)=O)cc1; Cc1ccc(s1)
    CNc2cccc(c2)C(=O)O    		 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
    29392
    MH6    		 5 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(1-5
    )3(6)7/h4-5H,1H2,(H,6,7)/
    b4-2+;
    MUHXUPVPXJXCGV-DUXPYHPUSA-N    		 [H]/N=C(\CO)/C(=O)O; OCC(=N)C(O)=O; C(C(
    =N)C(=O)O)O; O=C(O)C(=[N@H])CO    		 3-hydroxy-2-iminopropanoic acid
    29393
    MH7
    CHEMBL3093760    		 1 C20 H35 N5 O2 InChI=1S/C20H35N5O2/c1-4-
    6-12-21-20-22-14-17(19(27
    )25(3)13-7-5-2)18(24-20)2
    3-15-8-10-16(26)11-9-15/h
    14-16,26H,4-13H2,1-3H3,(H
    2,21,22,23,24)/t15-,16-;
    XUYGOTAWDBTFJQ-WKILWMFISA-N    		 O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C
    ; CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH
    ](O)CC2)n1; CCCCNc1ncc(C(=O)N(C)CCCC)c(N
    [C@@H]2CC[C@@H](O)CC2)n1; CCCCNc1ncc(c(n
    1)NC2CCC(CC2)O)C(=O)N(C)CCCC    		 N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
    29394
    MH8
    ZINC000034887184    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-3-4-
    5-6-8(2,9)7(10)11/h3H,1,4
    -6,9H2,2H3,(H,10,11)/t8-/
    m0/s1;
    AERCCJGORROTKW-QMMMGPOBSA-N    		 O=C(O)C(N)(CCC/C=C)C; C[C](N)(CCCC=C)C(O
    )=O; CC(CCCC=C)(C(=O)O)N; C[C@](N)(CCCC=
    C)C(O)=O; C[C@](CCCC=C)(C(=O)O)N    		 (2S)-2-amino-2-methylhept-6-enoic acid
    29395
    MH9
    ZINC000002023009    		 0 C12 H20 O2 InChI=1S/C12H20O2/c1-2-3-
    4-5-6-7-8-9-10-11-12(13)1
    4/h8-11H,2-7H2,1H3,(H,13,
    14)/b9-8+,11-10+;
    HQSBWLQFLLMPKC-BNFZFUHLSA-N    		 CCCCCCCC=CC=CC(O)=O; CCCCCCCC=CC=CC(=O)O
    ; CCCCCCC/C=C/C=C/C(=O)O; O=C(O)\C=C\C=C
    \CCCCCCC; CCCCCCC/C=C/C=C/C(O)=O    		 (2E,4E)-DODECA-2,4-DIENOIC ACID
    29396
    MHA
    DB02810
    ZINC000002545127    		 37 C6 H10 N2 O5 InChI=1S/C6H10N2O5/c7-4(9
    )1-8(2-5(10)11)3-6(12)13/
    h1-3H2,(H2,7,9)(H,10,11)(
    H,12,13);
    QZTKDVCDBIDYMD-UHFFFAOYSA-N    		 NC(=O)CN(CC(O)=O)CC(O)=O; C(C(=O)N)N(CC(
    =O)O)CC(=O)O; O=C(O)CN(CC(=O)N)CC(=O)O    		 (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID;
    N-(2-ACETAMIDO)IMINODIACETIC ACID
    29397
    MHB
    DB08181
    ZINC000006522023    		 2 C14 H12 N2 O3 InChI=1S/C14H12N2O3/c1-9-
    8-10(6-7-13(9)17)15-16-12
    -5-3-2-4-11(12)14(18)19/h
    2-8,17H,1H3,(H,18,19)/b16
    -15+;
    SBSCJWJICRGLIV-FOCLMDBBSA-N    		 Cc1cc(ccc1O)N=Nc2ccccc2C(=O)O; Cc1cc(ccc
    1O)N=Nc2ccccc2C(O)=O; O=C(O)c2ccccc2/N=N
    /c1ccc(O)c(c1)C; Cc1cc(ccc1O)/N=N/c2cccc
    c2C(=O)O    		 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    29398
    MHC
    DB03372
    ZINC000005889667    		 1 C14 H16 N2 O S InChI=1S/C14H16N2OS/c17-1
    4(6-8-18)16-7-5-11-10-3-1
    -2-4-12(10)15-13(11)9-16/
    h1-4,15,18H,5-9H2;
    UGWLHSPOMCORRH-UHFFFAOYSA-N    		 O=C(N3CCc2c1ccccc1nc2C3)CCS; SCCC(=O)N1C
    Cc2c(C1)[nH]c3ccccc23; c1ccc2c(c1)c3c([n
    H]2)CN(CC3)C(=O)CCS    		 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
    29399
    MHD
    ZINC000103549803    		 2 C9 H9 N O InChI=1S/C9H9NO/c1-10-6-9
    (11)7-4-2-3-5-8(7)10/h2-6
    ,11H,1H3;
    CGLJIJABFUYKIL-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)O; Oc2c1ccccc1n(c2)C; Cn
    1cc(O)c2ccccc12    		 1-methyl-1H-indol-3-ol
    29400
    MHE
    ZINC000058649700    		 0 C8 H14 O3 InChI=1S/C8H14O3/c1-8(2,3
    )5-4-6(9)7(10)11/h4-5H2,1
    -3H3,(H,10,11);
    XOBCNMHHIDUDSZ-UHFFFAOYSA-N    		 CC(C)(C)CCC(=O)C(=O)O; CC(C)(C)CCC(=O)C(
    O)=O; O=C(C(=O)O)CCC(C)(C)C    		 5,5-dimethyl-2-oxohexanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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