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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
    28801
    MOY
    CHEMBL522806
    DB08198
    ZINC000034778317    		 2 C19 H18 N2 O2 S InChI=1S/C19H18N2O2S/c1-1
    2-16(18(23)13-7-4-3-5-8-1
    3)17(20-19(24)21(12)2)14-
    9-6-10-15(22)11-14/h3-11,
    17,22H,1-2H3,(H,20,24)/t1
    7-/m1/s1;
    JGBBILLMZPWNFU-QGZVFWFLSA-N    		 CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)C(=O)c
    3ccccc3; S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C
    (=O)c3ccccc3; CC1=C(C(NC(=S)N1C)c2cccc(c
    2)O)C(=O)c3ccccc3; CN1C(=C([CH](NC1=S)c2
    cccc(O)c2)C(=O)c3ccccc3)C; CN1C(=C([C@H]
    (NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C    		 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
    28802
    MOZ    		 0 C4 H7 N O3 InChI=1S/C4H7NO3/c1-2(6)3
    (5)4(7)8/h6H,5H2,1H3,(H,7
    ,8)/b3-2-;
    VACMTKGMNYPSRC-IHWYPQMZSA-N    		 CC(/O)=C(/N)C(O)=O; O=C(O)C(=C(\O)C)\N;
    CC(=C(C(=O)O)N)O; CC(O)=C(N)C(O)=O; C/C(
    =C(\C(=O)O)/N)/O    		 (2Z)-2-amino-3-hydroxybut-2-enoic acid
    28803
    MP0
    ZINC000079597942    		 0 C17 H34 N2 O2 InChI=1S/C17H34N2O2/c1-12
    (2)9-14(17(21)19-3)11-16(
    20)15(18)10-13-7-5-4-6-8-
    13/h12-16,20H,4-11,18H2,1
    -3H3,(H,19,21)/t14-,15+,1
    6+/m1/s1;
    HLSCEMJKGWRYMU-PMPSAXMXSA-N    		 CNC(=O)[CH](CC(C)C)C[CH](O)[CH](N)CC1CCC
    CC1; CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H]
    (N)CC1CCCCC1; O=C(NC)C(CC(C)C)CC(O)C(N)C
    C1CCCCC1; CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=
    O)NC; CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC
    1)N)O)C(=O)NC    		 (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
    28804
    MP1
    DB02188    		 1 C35 H39 Cu N4 O4 InChI=1S/C35H40N4O4.Cu/c1
    -8-22-18(3)28-17-33-23(9-
    2)21(6)32(39(33)7)16-27-2
    0(5)25(11-13-35(42)43)31(
    38-27)15-30-24(10-12-34(4
    0)41)19(4)26(36-30)14-29(
    22)37-28;/h14-17H,8-13H2,
    1-7H3,(H3,36,37,38,40,41,
    42,43);/q;+1/p-1/b26-14-,
    27-16-,28-17-,29-14-,30-1
    5-,31-15-,32-16-,33-17-;;
    CTVHSHALRXJQNK-ZHZUXMKXSA-M    		 CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C
    =C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(
    =C7C)CCC(=O)O)C)C)CC)C; CCC1=C(C2=CC3=C(
    C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]
    6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C
    )C)CC)C; CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=
    C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(
    =C4C)CCC(O)=O)c(C)c3CC; CCC1=C(C)C2=Cc3n
    (C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C
    5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC    		 N-METHYLMESOPORPHYRIN CONTAINING COPPER
    28805
    MP2
    DB08199
    ZINC000024777153    		 2 C13 H16 N2 O5 S InChI=1S/C13H16N2O5S/c16-
    11(17)6-14-12(18)10(8-21)
    15-13(19)20-7-9-4-2-1-3-5
    -9/h1-5,10,21H,6-8H2,(H,1
    4,18)(H,15,19)(H,16,17)/t
    10-/m0/s1;
    DHTSUHYTYUXMOL-JTQLQIEISA-N    		 c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O; O=
    C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS; c1ccc(
    cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O; OC(
    =O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1; OC(=
    O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1    		 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE;
    N-CARBOBENZOXY-CYSTEINYL-GLYCINE
    28806
    MP3    		 0 C3 H7 O7 P InChI=1/C3H7O7P/c4-2(3(5)
    6)1-10-11(7,8)9/h2,4H,1H2
    ,(H,5,6)(H2,7,8,9)/t2-/m1
    /s1/f/h5,7-8H;
    OSJPPGNTCRNQQC-SFISFHFCDB    		 C(C(C(=O)O)O)OP(=O)(O)O; O[C@H](CO[P](O)
    (O)=O)C(O)=O; C([C@H](C(=O)O)O)OP(=O)(O)
    O; O[CH](CO[P](O)(O)=O)C(O)=O; O=P(O)(O)
    OCC(O)C(=O)O    		 3-PHOSPHOGLYCERIC ACID
    28807
    MP4    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c1-4-6(
    11)2-5(3-7(4)12)8(10)9(13
    )14/h2-3,8,11-12H,10H2,1H
    3,(H,13,14)/t8-/m0/s1;
    SWLKZHMYZFDCGZ-QMMMGPOBSA-N    		 O=C(O)C(c1cc(O)c(c(O)c1)C)N; Cc1c(cc(cc1
    O)[C@@H](C(=O)O)N)O; Cc1c(O)cc(cc1O)[CH]
    (N)C(O)=O; Cc1c(cc(cc1O)C(C(=O)O)N)O; Cc
    1c(O)cc(cc1O)[C@H](N)C(O)=O    		 (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
    28808
    MP5    		 3 C6 H10 N3 O4 P InChI=1S/C6H10N3O4P/c1-4-
    8-2-5(6(7)9-4)3-13-14(10,
    11)12/h2H,3H2,1H3,(H2,7,8
    ,9)(H2,10,11,12);
    PKYFHKIYHBRTPI-UHFFFAOYSA-N    		 Cc1ncc(c(n1)N)COP(=O)(O)O; Cc1ncc(CO[P](
    O)(O)=O)c(N)n1; O=P(O)(O)OCc1cnc(nc1N)C    		 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE
    28809
    MP6
    ZINC000058650751    		 2 C26 H29 N5 O InChI=1S/C26H29N5O/c1-15(
    26(2,3)4)30-24-20-10-9-17
    (19-13-28-29-14-19)11-21(
    20)22-23(31-24)18(12-27-2
    5(22)32)8-7-16-5-6-16/h8-
    16H,5-7H2,1-4H3,(H,28,29)
    (H,30,31)/b18-8+/t15-/m1/
    s1;
    LURVNNDHOKNBEC-RIEVCORGSA-N    		 C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(cc
    c14)c5c[nH]nc5)C(C)(C)C; C[C@H](C(C)(C)C
    )Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c
    5c[nH]nc5; C[C@@H](Nc1nc2\C(=C\CC3CC3)C=
    NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C;
    O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)c
    c3c45)NC(C)C(C)(C)C; CC(C(C)(C)C)Nc1c2cc
    c(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc
    5    		 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one
    28810
    MP7
    CHEMBL1234429
    ZINC000058660574    		 3 C28 H22 F2 N4 O4 InChI=1S/C28H22F2N4O4/c29
    -21-10-8-17(13-22(21)30)1
    5-34-12-4-7-20(27(34)36)2
    6(35)31-25(18-5-2-1-3-6-1
    8)16-38-19-9-11-23-24(14-
    19)33-28(37)32-23/h1-14,2
    5H,15-16H2,(H,31,35)(H2,3
    2,33,37)/t25-/m0/s1;
    GCWCGSPBENFEPE-VWLOTQADSA-N    		 O=C5Nc4ccc(OCC(c1ccccc1)NC(=O)C2=CC=CN(C
    2=O)Cc3cc(F)c(F)cc3)cc4N5; Fc1ccc(CN2C=C
    C=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5c
    cccc5)C2=O)cc1F; c1ccc(cc1)C(COc2ccc3c(c
    2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(
    c5)F)F; c1ccc(cc1)[C@H](COc2ccc3c(c2)NC(
    =O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F)
    F; Fc1ccc(CN2C=CC=C(C(=O)N[CH](COc3ccc4N
    C(=O)Nc4c3)c5ccccc5)C2=O)cc1F    		 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
    28811
    MP8
    ZINC000001605762    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-4-2-
    5(6(8)9)7-3-4/h4-5,7H,2-3
    H2,1H3,(H,8,9)/t4-,5+/m1/
    s1;
    KKJQZEWNZXRJFG-UHNVWZDZSA-N    		 C[C@@H]1C[C@H](NC1)C(=O)O; CC1CC(NC1)C(=
    O)O; O=C(O)C1NCC(C)C1; C[CH]1CN[CH](C1)C
    (O)=O; C[C@H]1CN[C@@H](C1)C(O)=O    		 (4R)-4-methyl-L-proline
    28812
    MP9
    ZINC000016052344    		 1 C14 H14 N6 O4 InChI=1S/C14H14N6O4/c15-1
    0(14(22)23)6-9-11(24-18-1
    3(9)21)12-16-19-20(17-12)
    7-8-4-2-1-3-5-8/h1-5,10H,
    6-7,15H2,(H,18,21)(H,22,2
    3)/t10-/m0/s1;
    ZNMNDDBPIVAUGG-JTQLQIEISA-N    		 c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](
    C(=O)O)N; O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)
    Cc3ccccc3; c1ccc(cc1)Cn2nc(nn2)c3c(c(no3
    )O)CC(C(=O)O)N; N[CH](Cc1c(O)noc1c2nnn(C
    c3ccccc3)n2)C(O)=O; N[C@@H](Cc1c(O)noc1c
    2nnn(Cc3ccccc3)n2)C(O)=O    		 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISOXAZOLYL]-PROPIONIC ACID;
    3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL]-L-ALANINE;
    2-BN-TET-AMPA
    28813
    MPA
    DB08200
    ZINC000005973163    		 1 C16 H33 O3 P InChI=1S/C16H33O3P/c1-5-6
    -7-8-11-20(17,18)19-16-12
    -14(4)9-10-15(16)13(2)3/h
    13-16H,5-12H2,1-4H3,(H,17
    ,18)/t14-,15+,16-/m1/s1;
    WAVIZOVSJOXCKT-OWCLPIDISA-N    		 CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C; CCCCCC[
    P@](=O)(O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)
    C; CCCCCC[P@@](O)(=O)O[C@@H]1C[C@H](C)CC
    [C@H]1C(C)C; CCCCCC[P](O)(=O)O[CH]1C[CH]
    (C)CC[CH]1C(C)C; O=P(OC1CC(CCC1C(C)C)C)(
    O)CCCCCC    		 (1R)-MENTHYL HEXYL PHOSPHONATE GROUP
    28814
    MPB
    CHEMBL325372
    DB14212
    ZINC000000001712    		 7 C8 H8 O3 InChI=1S/C8H8O3/c1-11-8(1
    0)6-2-4-7(9)5-3-6/h2-5,9H
    ,1H3;
    LXCFILQKKLGQFO-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)O; O=C(OC)c1ccc(O)cc1;
    COC(=O)c1ccc(O)cc1    		 4-HYDROXY-BENZOIC ACID METHYL ESTER
    28815
    MPC
    DB08201
    ZINC000005973164    		 1 C16 H33 O3 P InChI=1S/C16H33O3P/c1-5-6
    -7-8-11-20(17,18)19-16-12
    -14(4)9-10-15(16)13(2)3/h
    13-16H,5-12H2,1-4H3,(H,17
    ,18)/t14-,15+,16-/m0/s1;
    WAVIZOVSJOXCKT-XHSDSOJGSA-N    		 CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C; CCCCCC[
    P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C
    )C; CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]
    1C(C)C; O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC;
    CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]
    1C(C)C)C    		 (1S)-MENTHYL HEXYL PHOSPHONATE GROUP
    28816
    MPD
    DB03564
    ZINC000000388075    		 0 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)4
    -6(2,3)8/h5,7-8H,4H2,1-3H
    3/t5-/m0/s1;
    SVTBMSDMJJWYQN-YFKPBYRVSA-N    		 C[C@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C@
    @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C
    )CC(O)(C)C    		 (4S)-2-METHYL-2,4-PENTANEDIOL
    28817
    MPE
    DB03455
    ZINC000005889662    		 1 C12 H14 N2 O3 S InChI=1S/C12H14N2O3S/c15-
    12(16)11(14-17-5-6-18)9-7
    -13-10-4-2-1-3-8(9)10/h1-
    4,7,11,13-14,18H,5-6H2,(H
    ,15,16)/t11-/m1/s1;
    FJAWIBGKKKXXAL-LLVKDONJSA-N    		 c1ccc2c(c1)c(c[nH]2)[C@H](C(=O)O)NOCCS;
    c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS; OC(=
    O)[CH](NOCCS)c1c[nH]c2ccccc12; O=C(O)C(c
    2c1ccccc1nc2)NOCCS; OC(=O)[C@H](NOCCS)c1
    c[nH]c2ccccc12    		 (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
    28818
    MPG
    DB03831
    ZINC000064436846    		 142 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-25-21(24)20
    (23)19-22/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-/t
    20-/m1/s1;
    JPJYKWFFJCWMPK-GDCKJWNLSA-N    		 CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO; C
    CCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O; C
    CCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO; CCCCC
    CCCC=CCCCCCCCCOC(=O)C(CO)O    		 [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
    28819
    MPH
    DB02151    		 2 C4 H12 N O3 P S InChI=1S/C4H12NO3PS/c1-10
    -3-2-4(5)9(6,7)8/h4H,2-3,
    5H2,1H3,(H2,6,7,8)/t4-/m1
    /s1;
    XKCSXHUCPYVQIW-SCSAIBSYSA-N    		 CSCCC(N)P(=O)(O)O; CSCC[C@H](N)P(=O)(O)O
    ; CSCC[CH](N)[P](O)(O)=O; CSCC[C@H](N)[P
    ](O)(O)=O; O=P(O)(O)C(N)CCSC    		 (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID;
    METHIONINE PHOSPHONATE
    28820
    MPI    		 1 C7 H7 N2 InChI=1S/C7H6N2/c1-2-5-9-
    6-4-8-7(9)3-1/h1-6H/p+1;
    UTCSSFWDNNEEBH-UHFFFAOYSA-O    		 [nH]1cc[n+]2ccccc12; c1cccc2[n+]1ccn2; c
    1cc[n+]2cc[nH]c2c1    		 IMIDAZO[1,2-A]PYRIDINE
    28821
    MPJ
    DB04015
    ZINC000029326788    		 3 C4 H12 N O2 P S InChI=1S/C4H12NO2PS/c1-9-
    3-2-4(5)8(6)7/h4,8H,2-3,5
    H2,1H3,(H,6,7)/t4-/m1/s1;
    CZRBNMUARBZMHQ-SCSAIBSYSA-N    		 CSCCC(N)P(=O)O; CSCC[C@H](N)[P@H](=O)O;
    O=P(O)C(N)CCSC; CSCC[CH](N)[PH](O)=O; CS
    CC[C@H](N)[P@@H](O)=O    		 (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID;
    METHIONINE PHOSPHINATE
    28822
    MPK
    ZINC000000158498    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c1-8-1
    0(7-13)11(12-14-8)9-5-3-2
    -4-6-9/h2-6,13H,7H2,1H3;
    GHGWDZCXZRWQBG-UHFFFAOYSA-N    		 n1oc(c(c1c2ccccc2)CO)C; Cc1onc(c1CO)c2cc
    ccc2; Cc1c(c(no1)c2ccccc2)CO    		 (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol
    28823
    MPL
    DB01639
    ZINC000012500943    		 1 C9 H13 N O6 P InChI=1S/C9H12NO6P/c1-6-9
    (12)8(4-11)7(3-10(6)2)5-1
    6-17(13,14)15/h3-4H,5H2,1
    -2H3,(H2-,11,12,13,14,15)
    /p+1;
    CBNMAKRKGWDQHB-UHFFFAOYSA-O    		 Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1C; O=
    P(O)(O)OCc1c[n+](c(c(O)c1C=O)C)C; Cc1c(c
    (c(c[n+]1C)COP(=O)(O)O)C=O)O    		 N-METHYL-PYRIDOXAL-5'-PHOSPHATE
    28824
    MPM
    ZINC000038187910    		 1 C12 H20 N2 O8 P2 InChI=1S/C12H20N2O8P2/c1-
    4-12(3,23(16,17)18)14-6-1
    0-9(7-22-24(19,20)21)5-13
    -8(2)11(10)15/h5-6,15H,4,
    7H2,1-3H3,(H2,16,17,18)(H
    2,19,20,21)/b14-6+/t12-/m
    1/s1;
    CFHOMAMSGWRSCJ-CHJAJTDHSA-N    		 CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)
    [P](O)(O)=O; CC[C@](C)(N=Cc1c(O)c(C)ncc1
    CO[P](O)(O)=O)[P](O)(O)=O; CCC(C)(N=Cc1c
    (cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O; O=P(O)
    (O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O)
    C; CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(
    O)O)P(=O)(O)O    		 (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHONIC ACID
    28825
    MPN    		 0 C10 H12 N5 O6 P S2 InChI=1S/C10H12N5O6PS2/c1
    1-10-14-7-4(8(16)15-10)12
    -3-6(24)5(23)2(21-9(3)13-
    7)1-20-22(17,18)19/h2-3,9
    ,12H,1H2,(H2,17,18,19)(H4
    ,11,13,14,15,16)/t2-,3+,9
    -/m1/s1;
    KBZBGUMPKMXMLE-IFQPEPLCSA-N    		 NC1=NC(=O)C2=C(N[CH]3O[CH](CO[P](O)(O)=O
    )C(=S)C(=S)[CH]3N2)N1; C([C@@H]1C(=S)C(=
    S)[C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N
    )OP(=O)(O)O; C(C1C(=S)C(=S)C2C(O1)NC3=C(
    N2)C(=O)N=C(N3)N)OP(=O)(O)O; OP(=O)(O)OC
    C1C(=S)C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)=
    S; NC1=NC(=O)C2=C(N[C@@H]3O[C@H](CO[P](O
    )(O)=O)C(=S)C(=S)[C@@H]3N2)N1    		 PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
    28826
    MPO
    CHEMBL1234443
    DB03434
    ZINC000002004377    		 0 C7 H15 N O4 S InChI=1S/C7H15NO4S/c9-13(
    10,11)7-1-2-8-3-5-12-6-4-
    8/h1-7H2,(H,9,10,11);
    DVLFYONBTKHTER-UHFFFAOYSA-N    		 O=S(=O)(O)CCCN1CCOCC1; O[S](=O)(=O)CCCN1
    CCOCC1; C1COCCN1CCCS(=O)(=O)O    		 3[N-MORPHOLINO]PROPANE SULFONIC ACID
    28827
    MPP
    CHEMBL458049
    DB04208
    ZINC000000106688    		 3 C11 H14 O4 InChI=1S/C11H14O4/c1-14-9
    -5-3-8(4-6-11(12)13)7-10(
    9)15-2/h3,5,7H,4,6H2,1-2H
    3,(H,12,13);
    LHHKQWQTBCTDQM-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CCC(=O)O; O=C(O)CCc1cc(OC)
    c(OC)cc1; COc1ccc(CCC(O)=O)cc1OC    		 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
    28828
    MPQ
    ZINC000008076474    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10-8
    (9(11)12)7-5-3-2-4-6-7/h2
    -6,8,10H,1H3,(H,11,12)/t8
    -/m0/s1;
    HGIPIEYZJPULIQ-QMMMGPOBSA-N    		 CN[C@H](C(O)=O)c1ccccc1; O=C(O)C(NC)c1cc
    ccc1; CNC(c1ccccc1)C(=O)O; CN[C@@H](c1cc
    ccc1)C(=O)O; CN[CH](C(O)=O)c1ccccc1    		 N-METHYL-ALPHA-PHENYL-GLYCINE;
    METHYLAMINO-PHENYL-ACETIC ACID
    28829
    MPR    		 2 C3 H6 O S InChI=1S/C3H6OS/c4-2-1-3-
    5/h2,5H,1,3H2;
    BMYLOHDOJPEVOR-UHFFFAOYSA-N    		 SCCC=O; C(CS)C=O; O=CCCS 2-MERCAPTO-PROPION ALDEHYDE
    28830
    MPS    		 0 C H5 O2 P InChI=1/CH5O2P/c1-4(2)3/h
    4H,1H3,(H,2,3)/f/h2H;
    BCDIWLCKOCHCIH-QEZKKOIZCI    		 O=P(O)C; C[PH](O)=O; C[P@@H](O)=O; CP(=O
    )O; C[P@H](=O)O    		 METHYLPHOSPHINIC ACID
    28831
    MPT
    CHEMBL358697
    ZINC000003860582    		 0 C3 H6 O2 S InChI=1S/C3H6O2S/c4-3(5)1
    -2-6/h6H,1-2H2,(H,4,5);
    DKIDEFUBRARXTE-UHFFFAOYSA-N    		 OC(=O)CCS; O=C(O)CCS; C(CS)C(=O)O BETA-MERCAPTOPROPIONIC ACID
    28832
    MPU
    ZINC000017176123    		 1 C9 H11 N5 O4 InChI=1S/C9H11N5O4/c10-9-
    13-7-5(8(18)14-9)12-3(1-1
    1-7)6(17)4(16)2-15/h1,4,6
    ,15-17H,2H2,(H3,10,11,13,
    14,18)/t4-,6-/m0/s1;
    BMQYVXCPAOLZOK-NJGYIYPDSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O; c1c(
    nc2c(n1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O;
    NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO;
    NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@@H](O)
    CO; O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO    		 D-MONAPTERIN;
    2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE
    28833
    MPV
    CHEMBL1615094
    ZINC000000094695    		 8 C8 H9 N3 S InChI=1S/C8H9N3S/c1-11-8(
    9)5-6(10-11)7-3-2-4-12-7/
    h2-5H,9H2,1H3;
    NFTITKUYTQZKIZ-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2cccs2)N; Cn1nc(cc1N)c2sccc2
    ; n1n(c(N)cc1c2sccc2)C    		 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
    28834
    MPW
    CHEMBL1738840
    ZINC000035636062    		 2 C14 H14 N4 O InChI=1S/C14H14N4O/c1-19-
    11-6-8-15-10(9-11)4-5-13-
    17-12-3-2-7-16-14(12)18-1
    3/h2-3,6-9H,4-5H2,1H3,(H,
    16,17,18);
    YBOCDKFRGBOOFO-UHFFFAOYSA-N    		 COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3; COc1cc
    nc(CCc2[nH]c3ncccc3n2)c1; n1cccc2nc(nc12
    )CCc3nccc(OC)c3    		 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
    28835
    MPX
    DB08202
    ZINC000000467584    		 2 C12 H19 N5 O2 S2 InChI=1S/C12H19N5O2S2/c1-
    16-6-8-17(9-7-16)15-12(20
    )14-10-2-4-11(5-3-10)21(1
    3,18)19/h2-5H,6-9H2,1H3,(
    H2,13,18,19)(H2,14,15,20);
    BPPLIZHQOIGRPZ-UHFFFAOYSA-N    		 CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O
    ; CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N
    ; S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N    		 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
    28836
    MPY
    ZINC000033295980    		 6 C28 H31 N7 O2 InChI=1S/C28H31N7O2/c1-4-
    19-7-6-8-20(5-2)25(19)29-
    28(37)35-17-23-24(18-35)3
    1-32-26(23)30-27(36)21-9-
    11-22(12-10-21)34-15-13-3
    3(3)14-16-34/h6-12,17-18H
    ,4-5,13-16H2,1-3H3,(H,29,
    37)/b30-26+;
    WUWKQGPEIAHGLN-URGPHPNLSA-N    		 CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c
    4ccc(cc4)N5CCN(CC5)C)CC; CCc1cccc(c1NC(=
    O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5C
    CN(CC5)C)CC; O=C(Nc1c(cccc1CC)CC)n5cc4c(
    N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5;
    CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4c
    cc(cc4)N5CCN(C)CC5)c3c2    		 (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
    28837
    MPZ
    CHEMBL56904
    DB04739
    ZINC000022794841    		 1 C28 H29 N7 O InChI=1S/C28H29N7O/c1-34-
    14-16-35(17-15-34)20-21-7
    -9-22(10-8-21)27(36)31-24
    -5-2-6-25(18-24)32-28-30-
    13-11-26(33-28)23-4-3-12-
    29-19-23/h2-13,18-19H,14-
    17,20H2,1H3,(H,31,36)(H,3
    0,32,33);
    JHMBUEWQJDGKGS-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc
    4nccc(n4)c5cccnc5; CN1CCN(CC1)Cc2ccc(cc2
    )C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3; O=
    C(Nc3cccc(Nc2nc(c1cccnc1)ccn2)c3)c4ccc(c
    c4)CN5CCN(CC5)C    		 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE;
    4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
    28838
    MQ0
    CHEMBL42312
    ZINC000006578882    		 3 C24 H20 N4 InChI=1S/C24H20N4/c25-17-
    23-24(21-13-7-8-14-22(21)
    27-28-23)26-16-15-20(18-9
    -3-1-4-10-18)19-11-5-2-6-
    12-19/h1-14,20H,15-16H2,(
    H,26,27);
    OKYZTEUAKHHRRB-UHFFFAOYSA-N    		 N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4;
    c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4cccc
    c4    		 4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile
    28839
    MQ1
    DB02402
    ZINC000012502021    		 2 C15 H14 N4 O2 InChI=1S/C15H14N4O2/c1-20
    -9-5-7-10(8-6-9)21-12-4-2
    -3-11-13(12)14(16)19-15(1
    7)18-11/h2-8H,1H3,(H4,16,
    17,18,19);
    CPZJZAIZIMCJRC-UHFFFAOYSA-N    		 COc1ccc(cc1)Oc2cccc3c2c(nc(n3)N)N; COc1c
    cc(Oc2cccc3nc(N)nc(N)c23)cc1; n3c2c(c(Oc
    1ccc(OC)cc1)ccc2)c(nc3N)N    		 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE
    28840
    MQ2    		 2 C25 H32 Br N3 O2 InChI=1S/C25H32BrN3O2/c1-
    3-25(4-2,19-30)24(31)27-2
    3-7-5-6-21(16-23)18-29-14
    -12-28(13-15-29)17-20-8-1
    0-22(26)11-9-20/h5-11,16,
    19H,3-4,12-15,17-18H2,1-2
    H3,(H,27,31);
    LULPAFAMHVUJQY-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C
    c3ccc(cc3)Br; CCC(CC)(C=O)C(=O)Nc1cccc(C
    N2CCN(CC2)Cc3ccc(Br)cc3)c1    		 ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
    28841
    MQ3    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-11-
    8-9-16-10-14(11)17-15(18)
    12(2)13-6-4-3-5-7-13/h8-1
    0,12-13H,3-7H2,1-2H3,(H,1
    7,18)/t12-/m1/s1;
    KMBBZQXTAKMYIS-GFCCVEGCSA-N    		 Cc1ccncc1NC(=O)C(C)C2CCCCC2; O=C(Nc1cncc
    c1C)C(C)C1CCCCC1; C[C@H](C1CCCCC1)C(=O)N
    c2cnccc2C; Cc1ccncc1NC(=O)[C@H](C)C2CCCC
    C2; C[CH](C1CCCCC1)C(=O)Nc2cnccc2C    		 (2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide
    28842
    MQ4    		 3 C9 H10 F3 N O3 InChI=1S/C9H10F3NO3/c10-9
    (11,12)6(3-14)5-1-4(8(15)
    16)2-7(5)13/h3-4,6H,1-2,1
    3H2,(H,15,16)/t4-,6+/m0/s
    1;
    FRXHJQNUUVTCON-UJURSFKZSA-N    		 NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F;
    NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)
    (F)F; C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
    ; C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C
    (=O)O; C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O    		 (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
    28843
    MQ6
    ZINC000021992892    		 0 C28 H37 N O9 InChI=1S/C28H37NO9/c1-26(
    2,32)8-9-28(33,15-22(30)3
    5-4)25(31)38-24-21(34-3)1
    4-27-7-5-10-29(27)11-6-17
    -12-19-20(37-16-36-19)13-
    18(17)23(24)27/h12-14,23-
    24,32-33H,5-11,15-16H2,1-
    4H3/t23-,24-,27+,28+/m1/s
    1;
    HAVJATCHLFRDHY-ZBVBGGFBSA-N    		 COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1
    [C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC;
    CC(C)(CC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H]
    2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
    )O; CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2c3cc4c
    (cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O; COC(=O)
    C[C](O)(CCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4
    OCOc4cc3CCN5CCC[C]25C=C1OC; O=C(OC)CC(O)
    (CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3C
    CCC23C=C1OC    		 Harringtonine;
    (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine
    28844
    MQ7
    CHEMBL1230575
    DB13075
    ZINC000058638423    		 83 C46 H64 O2 InChI=1S/C46H64O2/c1-34(2
    )18-12-19-35(3)20-13-21-3
    6(4)22-14-23-37(5)24-15-2
    5-38(6)26-16-27-39(7)28-1
    7-29-40(8)32-33-42-41(9)4
    5(47)43-30-10-11-31-44(43
    )46(42)48/h10-11,18,20,22
    ,24,26,28,30-32H,12-17,19
    ,21,23,25,27,29,33H2,1-9H
    3/b35-20+,36-22+,37-24+,3
    8-26+,39-28+,40-32+;
    RAKQPZMEYJZGPI-LJWNYQGCSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C
    (/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC
    \C=C(/C)\CCC=C(C)C; CC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C
    (C)C(=O)c2ccccc2C1=O; O=C2c1c(cccc1)C(=O
    )C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\
    C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C;
    CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC
    (/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)
    c2ccccc2C1=O; CC1=C(C(=O)c2ccccc2C1=O)CC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)C    		 MENAQUINONE-7
    28845
    MQ8
    ZINC000098209186    		 48 C51 H72 O2 InChI=1S/C51H72O2/c1-38(2
    )20-13-21-39(3)22-14-23-4
    0(4)24-15-25-41(5)26-16-2
    7-42(6)28-17-29-43(7)30-1
    8-31-44(8)32-19-33-45(9)3
    6-37-47-46(10)50(52)48-34
    -11-12-35-49(48)51(47)53/
    h11-12,20,22,24,26,28,30,
    32,34-36H,13-19,21,23,25,
    27,29,31,33,37H2,1-10H3/b
    39-22+,40-24+,41-26-,42-2
    8+,43-30+,44-32+,45-36+;
    LXKDFTDVRVLXFY-ACMRXAIVSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2cc
    ccc2C1=O; CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC
    (\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC
    (/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O; CC1=C(
    C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\C
    C\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)
    CC\C=C(/C)\CCC=C(C)C; CC1=C(C(=O)c2ccccc
    2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; O=C2c1c(
    cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\
    C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\
    C=C(/C)CC\C=C(/C)C    		 MENAQUINONE 8;
    2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE
    28846
    MQ9
    ZINC000098209188    		 236 C56 H80 O2 InChI=1S/C56H80O2/c1-42(2
    )22-14-23-43(3)24-15-25-4
    4(4)26-16-27-45(5)28-17-2
    9-46(6)30-18-31-47(7)32-1
    9-33-48(8)34-20-35-49(9)3
    6-21-37-50(10)40-41-52-51
    (11)55(57)53-38-12-13-39-
    54(53)56(52)58/h12-13,22,
    24,26,28,30,32,34,36,38-4
    0H,14-21,23,25,27,29,31,3
    3,35,37,41H2,1-11H3/b43-2
    4+,44-26-,45-28+,46-30+,4
    7-32+,48-34+,49-36+,50-40
    +;
    WCRXHNIUHQUASO-ABFXHILCSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)C
    CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
    CC=C(C)CCC=C(C)C; CC(C)=CCCC(/C)=C/CCC(\
    C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/
    C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2
    ccccc2C1=O; CC1=C(C(=O)c2ccccc2C1=O)C\C=
    C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\C
    C\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/
    C)\CCC=C(C)C; O=C2c1c(cccc1)C(=O)C(=C2C)
    C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
    C\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)C
    C\C=C(/C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCC1=C(C)C(=O)c2ccccc2C1=O    		 MENAQUINONE-9
    28847
    MQA
    CHEMBL298359
    ZINC000038144766    		 4 C16 H19 N3 O6 InChI=1S/C16H19N3O6/c1-6-
    11(20)10-9(12(21)13(6)23-
    2)7(5-25-15(17)22)16(24-3
    )14-8(18-14)4-19(10)16/h7
    -8,14,18H,4-5H2,1-3H3,(H2
    ,17,22)/t7-,8+,14+,16-/m1
    /s1;
    HYFMSAFINFJTFH-NGSRAFSJSA-N    		 CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)
    N)OC)N4)OC; O=C1C2=C(C(=O)C(OC)=C1C)C(C4
    (OC)N2CC3NC34)COC(=O)N; COC1=C(C)C(=O)C2
    =C([CH](COC(N)=O)[C]3(OC)[CH]4N[CH]4CN23
    )C1=O; CC1=C(C(=O)C2=C(C1=O)[N@@]3C[C@H]
    4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC;
    COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@
    ]3(OC)[C@H]4N[C@H]4CN23)C1=O    		 [(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate;
    Mitomycin A
    28848
    MQB
    ZINC000002599099    		 1 C10 H8 O3 InChI=1S/C10H8O3/c11-10(1
    2)5-7-6-13-9-4-2-1-3-8(7)
    9/h1-4,6H,5H2,(H,11,12);
    QWMVFCMIUUHJDH-UHFFFAOYSA-N    		 OC(=O)Cc1coc2ccccc12; c1ccc2c(c1)c(co2)C
    C(=O)O    		 2-(1-benzofuran-3-yl)ethanoic acid
    28849
    MQC    		 0 C18 H18 N4 O InChI=1S/C18H18N4O/c1-11-
    8-17(22-13-4-3-5-14(10-13
    )23-2)15-9-12(18(19)20)6-
    7-16(15)21-11/h3-10H,1-2H
    3,(H3,19,20)(H,21,22);
    FPVZIQCHGNLJIP-UHFFFAOYSA-N    		 N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC;
    Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC;
    [H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c
    3)OC)/N; COc1cccc(Nc2cc(C)nc3ccc(cc23)C(
    N)=N)c1    		 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
    28850
    MQD
    DB01881    		 2 C6 H14 O3 InChI=1S/C6H14O3/c1-5(8)3
    -6(2,9)4-7/h5,7-9H,3-4H2,
    1-2H3/t5-,6-/m0/s1;
    OMXLSJPESIOAGG-WDSKDSINSA-N    		 CC(CC(C)(CO)O)O; C[CH](O)C[C](C)(O)CO; O
    C(C)CC(O)(C)CO; C[C@@H](C[C@@](C)(CO)O)O
    ; C[C@H](O)C[C@](C)(O)CO    		 2-METHYLPENTANE-1,2,4-TRIOL
    28851
    MQE
    ZINC000150341901    		 34 C66 H96 O2 InChI=1S/C66H96O2/c1-50(2
    )26-16-27-51(3)28-17-29-5
    2(4)30-18-31-53(5)32-19-3
    3-54(6)34-20-35-55(7)36-2
    1-37-56(8)38-22-39-57(9)4
    0-23-41-58(10)42-24-43-59
    (11)44-25-45-60(12)48-49-
    62-61(13)65(67)63-46-14-1
    5-47-64(63)66(62)68/h14-1
    5,26,28,30,32,34,36,38,40
    ,42,44,46-48H,16-25,27,29
    ,31,33,35,37,39,41,43,45,
    49H2,1-13H3/b51-28+,52-30
    +,53-32+,54-34+,55-36+,56
    -38+,57-40+,58-42+,59-44+
    ,60-48+;
    YYDMANIEKFAEJC-RYZSZPJESA-N    		 C(\C(=C\CC/C(C)=C/CC\C(=C\CC\C(=C\CC/C(C
    )=C/CC1=C(C(c2c(C1=O)cccc2)=O)C)C)C)C)C/
    C=C(/CC\C=C(\CC/C=C(/CC\C=C(\CC\C=C(\CC\
    C=C(\C)C)C)C)C)C)C; CC1=C(C(=O)c2ccccc2C
    1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)C; CC1=C(C(=O)c2ccccc2C1=O)C/
    C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)
    /CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C
    (\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C; CC
    (C)=CCC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(
    C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(
    C)=C\CC\C(C)=C\CC/C(C)=C/CC1=C(C)C(=O)c2
    ccccc2C1=O; CC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2
    C1=O    		 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,1 4,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione;
    Menaquinone 11
    28852
    MQF    		 2 C15 H15 F6 N O3 InChI=1S/C15H15F6NO3/c16-
    14(17,18)7-25-12-9(8-4-2-
    1-3-5-8)6-10(13(23)24)11(
    22-12)15(19,20)21/h6,8H,1
    -5,7H2,(H,23,24);
    VMXXXSZHNFUKFZ-UHFFFAOYSA-N    		 OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)
    (F)F; c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(
    F)F)C2CCCCC2; FC(F)(F)c1nc(OCC(F)(F)F)c(
    cc1C(=O)O)C1CCCCC1    		 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    28853
    MQG
    ZINC000584905624    		 6 C7 H16 N O7 P InChI=1S/C7H16NO7P/c1-16(
    13,14)8-4-6(11)5(10)3(2-9
    )15-7(4)12/h3-7,9-12H,2H2
    ,1H3,(H2,8,13,14)/t3-,4-,
    5-,6-,7-/m1/s1;
    LKDVLOHRQALDHT-NYMZXIIRSA-N    		 C[P](O)(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@
    H](O)[C@@H]1O; C[P](O)(=O)N[CH]1[CH](O)O
    [CH](CO)[CH](O)[CH]1O; CP(=O)(NC1C(C(C(O
    C1O)CO)O)O)O; CP(=O)(N[C@@H]1[C@H]([C@@H
    ]([C@H](O[C@H]1O)CO)O)O)O    		 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-beta-D-glucopyranose;
    ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-methyl-phosphonamidic acid;
    2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-beta-D-glucose;
    2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-D-glucose;
    2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-glucose
    28854
    MQH
    CHEMBL1256112
    ZINC000095544781    		 1 C42 H62 N8 O7 S InChI=1S/C42H62N8O7S/c1-2
    3(2)30-36(53)49-33(41(5,6
    )7)35(44-22-28(51)50-19-1
    7-24(3)32(50)38(55)46-30)
    48-34(42(8,9)10)39(56)47-
    31(25(4)26-15-13-12-14-16
    -26)37(54)45-27(21-29(52)
    57-11)40-43-18-20-58-40/h
    12-16,18,20,23-25,27,30-3
    4H,17,19,21-22H2,1-11H3,(
    H,44,48)(H,45,54)(H,46,55
    )(H,47,56)(H,49,53)/t24-,
    25+,27-,30+,31+,32+,33-,3
    4-/m1/s1;
    KSIZLOPUXFSFNR-XZNJZDOZSA-N    		 C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@
    H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3c
    cccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(
    C)C)/NCC2=O)C(C)(C)C)C(C)C; COC(=O)C[CH]
    (NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[C
    H](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(
    C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4;
    COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H
    ](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C
    @@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C
    )[C@@H](C)c3ccccc3)c4sccn4; CC1CCN2C1C(=
    O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)
    C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O
    )C(C)(C)C)C(C)C    		 Bottromycin A2
    28855
    MQI
    ZINC000150344661    		 0 C10 H9 N O2 S InChI=1S/C10H9NO2S/c1-7-5
    -8-3-2-4-9(14(12)13)10(8)
    11-6-7/h2-6,14H,1H3;
    RPLVDIXQTLHWEQ-UHFFFAOYSA-N    		 Cc1cc2cccc(c2nc1)S(=O)=O; Cc1cnc2c(cccc2
    [SH](=O)=O)c1; O=S(=O)c1cccc2cc(cnc12)C    		 8-HYDROSULFONYL-2-METHYLQUINOLINE
    28856
    MQJ
    CHEMBL4470091    		 1 C17 H13 F N2 O3 S InChI=1S/C17H13FN2O3S/c18
    -16-8-4-3-7-15(16)17(21)1
    9-20-24(22,23)14-10-9-12-
    5-1-2-6-13(12)11-14/h1-11
    ,20H,(H,19,21);
    CMGWGSMHPCWLOH-UHFFFAOYSA-N    		 Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c
    2; C(=O)(c1ccccc1F)NNS(=O)(=O)c3cc2ccccc
    2cc3; c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3
    ccccc3F    		 2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    28857
    MQM    		 2 C18 H18 Cl2 N6 InChI=1S/C18H18Cl2N6/c19-
    13-2-1-3-14(20)15(13)12-6
    -11-8-23-18(22)25-16(11)2
    4-17(12)26-5-4-10(7-21)9-
    26/h1-3,6,8,10H,4-5,7,9,2
    1H2,(H2,22,23,24,25)/t10-
    /m0/s1;
    ANABJNVAYVFJHB-JTQLQIEISA-N    		 NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)
    cccc4Cl; c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3C
    C(CC3)CN)cnc(n4)N; NC[CH]1CCN(C1)c2nc3nc
    (N)ncc3cc2c4c(Cl)cccc4Cl; c1cc(c(c(c1)Cl
    )c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl; c1cc(c
    (c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)
    N)Cl    		 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
    28858
    MQN
    CHEMBL1399676
    ZINC000000052868    		 0 C10 H10 N2 InChI=1S/C10H10N2/c1-7-2-
    3-8-6-9(11)4-5-10(8)12-7/
    h2-6H,11H2,1H3;
    TYJFYUVDUUACKX-UHFFFAOYSA-N    		 n1c(ccc2cc(ccc12)N)C; Cc1ccc2cc(ccc2n1)N
    ; Cc1ccc2cc(N)ccc2n1    		 2-methylquinolin-6-amine
    28859
    MQO
    ZINC000000367581    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-5
    -8-9(13)3-4-12-11(8)10(6-
    7)14-2/h3-6H,1-2H3,(H,12,
    13);
    GGLHKVAEYHPPGB-UHFFFAOYSA-N    		 COc1cc(C)cc2C(=O)C=CNc12; COc1cc(C)cc2C(
    C=CNc12)=O; Cc1cc2c(c(c1)OC)NC=CC2=O    		 8-methoxy-6-methylquinolin-4(1H)-one
    28860
    MQP    		 12 C44 H28 Fe N4 InChI=1S/C44H28N4.Fe/c1-5
    -13-29(14-6-1)41-33-21-23
    -35(45-33)42(30-15-7-2-8-
    16-30)37-25-27-39(47-37)4
    4(32-19-11-4-12-20-32)40-
    28-26-38(48-40)43(31-17-9
    -3-10-18-31)36-24-22-34(4
    1)46-36;/h1-28H;/q-2;+2/b
    41-33-,41-34-,42-35-,42-3
    7-,43-36-,43-38-,44-39-,4
    4-40-;;
    ZWYCMWUUWAFXIA-DAJBKUBHSA-N    		 c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c
    9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9
    )c%10ccccc%10)C=C%11)c%12ccccc%12; c1ccc
    (cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[
    N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1c
    cccc1)c1ccccc1; [Fe]1N2C3=C(c4ccccc4)C5=
    NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C
    (=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5    		 [5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron;
    Fe-5,10,15,20-Tetraphenylporphyrin
    28861
    MQQ
    ZINC000024803340    		 1 C32 H39 N3 O7 S2 InChI=1S/C32H39N3O7S2/c36
    -31(30(34-32(37)35-20-22-
    42-23-21-35)19-25-44(40,4
    1)29-14-8-3-9-15-29)33-27
    (17-16-26-10-4-1-5-11-26)
    18-24-43(38,39)28-12-6-2-
    7-13-28/h1-15,27,30H,16-2
    5H2,(H,33,36)(H,34,37)/t2
    7-,30-/m0/s1;
    UBNUVKZLXUKEGC-FIBWVYCGSA-N    		 O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2cccc
    c2)[CH](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CC
    OCC4; c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)
    NC(=O)C(CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOC
    C4; c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2cccc
    c2)NC(=O)[C@H](CCS(=O)(=O)c3ccccc3)NC(=O
    )N4CCOCC4; O=C(NC(C(=O)NC(CCS(=O)(=O)c1c
    cccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4C
    COCC4; O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(
    =O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)
    NC(=O)N4CCOCC4    		 N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE
    28862
    MQR    		 1 C15 H17 N3 O InChI=1S/C15H17N3O/c1-11-
    3-2-8-18(10-11)15(19)12-4
    -5-13-14(9-12)17-7-6-16-1
    3/h4-7,9,11H,2-3,8,10H2,1
    H3/t11-/m1/s1;
    HFURVWIZXOIASJ-LLVKDONJSA-N    		 CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3; O=C(c2
    cc1nccnc1cc2)N3CCCC(C)C3; C[C@@H]1CCCN(C
    1)C(=O)c2ccc3c(c2)nccn3; C[CH]1CCCN(C1)C
    (=O)c2ccc3nccnc3c2; C[C@@H]1CCCN(C1)C(=O
    )c2ccc3nccnc3c2    		 [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
    28863
    MQS    		 2 C15 H17 N3 O InChI=1S/C15H17N3O/c1-11-
    3-2-8-18(10-11)15(19)12-4
    -5-13-14(9-12)17-7-6-16-1
    3/h4-7,9,11H,2-3,8,10H2,1
    H3/t11-/m0/s1;
    HFURVWIZXOIASJ-NSHDSACASA-N    		 CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3; O=C(c2
    cc1nccnc1cc2)N3CCCC(C)C3; C[CH]1CCCN(C1)
    C(=O)c2ccc3nccnc3c2; C[C@H]1CCCN(C1)C(=O
    )c2ccc3c(c2)nccn3; C[C@H]1CCCN(C1)C(=O)c
    2ccc3nccnc3c2    		 [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
    28864
    MQT
    CHEMBL471376
    ZINC000040395187    		 2 C17 H22 O8 InChI=1S/C17H22O8/c1-9-4-
    6-11(7-5-9)16(21)25-14-13
    (20)12(8-18)24-17(22-3)15
    (14)23-10(2)19/h4-7,12-15
    ,17-18,20H,8H2,1-3H3/t12-
    ,13+,14+,15+,17-/m1/s1;
    IYJMKTZAMJWCQH-JLHDYFKBSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(
    C)cc2)[CH]1OC(C)=O; O=C(OC1C(O)C(OC(OC)C
    1OC(=O)C)CO)c2ccc(cc2)C; CO[C@@H]1O[C@H]
    (CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@
    H]1OC(C)=O; Cc1ccc(cc1)C(=O)O[C@H]2[C@H]
    ([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O; Cc1
    ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O    		 methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside;
    methyl 6-deoxy-1-seleno-beta-L-galactopyranoside;
    methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside;
    methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside;
    methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside
    28865
    MQU
    DB08203
    ZINC000002047733    		 2 C15 H19 N5 O2 InChI=1S/C15H19N5O2/c1-21
    -7-9(8-22-2)20-6-5-10-12(
    20)4-3-11-13(10)14(16)19-
    15(17)18-11/h3-6,9H,7-8H2
    ,1-2H3,(H4,16,17,18,19);
    MQTGHZCEDQNMOZ-UHFFFAOYSA-N    		 COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N; COCC
    (COC)n1ccc2c1ccc3nc(N)nc(N)c23; n3c2ccc1
    c(ccn1C(COC)COC)c2c(nc3N)N    		 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
    28866
    MQV
    CHEMBL4453148    		 1 C23 H20 Cl N7 InChI=1S/C23H20ClN7/c24-1
    8-5-1-4-14(12-3-2-6-27-8-
    12)19(18)15-7-13-9-28-23(
    26)30-21(13)29-22(15)31-1
    0-16-17(11-31)20(16)25/h1
    -9,16-17,20H,10-11,25H2,(
    H2,26,28,29,30)/t16-,17+,
    20+;
    HVHSJCXSXVCTSR-YRWFTTLQSA-N    		 NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(
    Cl)cccc5c6cccnc6; NC1[C@H]2CN(C[C@@H]12)
    c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6; c
    1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[
    C@H](C4)C5N)N)c6cccnc6; C2C1C(N)C1CN2c4n
    c3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6; c1cc
    (c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)
    N)c6cccnc6    		 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
    28867
    MQW    		 1 C38 H54 N8 O9 S InChI=1S/C38H54N8O9S/c1-1
    9(2)29-32(39-17-27(47)46-
    14-10-13-26(46)34(51)45-3
    1(21(5)6)36(53)44-29)43-3
    0(20(3)4)35(52)40-23(15-2
    2-11-8-7-9-12-22)33(50)41
    -24(16-28(48)49)37-42-25(
    18-56-37)38(54)55/h7-9,11
    -12,19-21,23-26,29-31H,10
    ,13-18H2,1-6H3,(H,39,43)(
    H,40,52)(H,41,50)(H,44,53
    )(H,45,51)(H,48,49)(H,54,
    55)/t23-,24+,25-,26-,29-,
    30-,31-/m0/s1;
    PXXAKUWJCGKVNK-JQXGNVTOSA-N    		 CC(C)C1C(=O)NC(C(=NCC(=O)N2CCCC2C(=O)N1)
    NC(C(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(=O
    )O)C4=NC(CS4)C(=O)O)C(C)C; CC(C)[CH]1NC(
    =O)[CH]2CCCN2C(=O)CN=C(N[CH](C(C)C)C(=O)
    N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C4=N[
    CH](CS4)C(O)=O)[CH](NC1=O)C(C)C; CC(C)[C
    @@H]1NC(=O)[C@@H]2CCCN2C(=O)CN=C(N[C@@H]
    (C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H
    ](CC(O)=O)C4=N[C@@H](CS4)C(O)=O)[C@@H](N
    C1=O)C(C)C; CC(C)[C@H]1C(=O)N[C@H](/C(=N
    /CC(=O)N2CCC[C@H]2C(=O)N1)/N[C@@H](C(C)C
    )C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(=
    O)O)C4=N[C@@H](CS4)C(=O)O)C(C)C    		 (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    28868
    MQX    		 1 C34 H39 F2 N4 O8 P S InChI=1S/C34H39F2N4O8PS/c
    1-33(2,3)29(37-30(42)27-1
    9-21-17-22(8-11-26(21)50-
    27)34(35,36)49(45,46)47)3
    2(44)40-14-6-7-24(40)31(4
    3)39(15-12-28(41)38(4)5)2
    3-9-10-25-20(18-23)13-16-
    48-25/h8-11,13,16-19,24,2
    9H,6-7,12,14-15H2,1-5H3,(
    H,37,42)(H2,45,46,47)/t24
    -,29+/m0/s1;
    UTADYHXHDMKUES-PWUYWRBVSA-N    		 CN(C)C(=O)CCN(c1cc2ccoc2cc1)C(=O)C1CCCN1
    C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)
    (O)O)C(C)(C)C; CN(C)C(=O)CCN(C(=O)[CH]1C
    CCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(
    F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4; CC
    (C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(
    =O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(c
    cc5s4)C(F)(F)P(=O)(O)O; CC(C)(C)C(C(=O)N
    1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco
    3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O;
    CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@
    @H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O
    )=O)C(C)(C)C)c4ccc5occc5c4    		 N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide
    28869
    MQY
    CHEMBL1738841
    ZINC000066157050    		 1 C21 H16 F3 N3 O4 S InChI=1S/C21H16F3N3O4S/c1
    -13-19(28)27(15-6-8-16(9-
    7-15)32(30,31)21(22,23)24
    )20(29)26(13)12-14-10-11-
    25-18-5-3-2-4-17(14)18/h2
    -11,13H,12H2,1H3/t13-/m0/
    s1;
    GKQIKYWYJQQLLD-ZDUSSCGKSA-N    		 CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(c
    c4)S(=O)(=O)C(F)(F)F; C[C@H]1C(=O)N(C(=O
    )N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(
    F)(F)F; C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N
    (C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F; C[C
    H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(c
    c4)[S](=O)(=O)C(F)(F)F; FC(F)(F)S(=O)(=O
    )c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C
    )cc4    		 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
    28870
    MQZ    		 1 C42 H62 N8 O8 S2 InChI=1S/C42H62N8O8S2/c1-
    24-16-19-50-29(51)23-44-3
    5(33(41(3,4)5)49-36(53)27
    (17-21-60(10)57)45-38(55)
    32(24)50)48-34(42(6,7)8)3
    9(56)47-31(25(2)26-14-12-
    11-13-15-26)37(54)46-28(2
    2-30(52)58-9)40-43-18-20-
    59-40/h11-15,18,20,24-25,
    27-28,31-34H,16-17,19,21-
    23H2,1-10H3,(H,44,48)(H,4
    5,55)(H,46,54)(H,47,56)(H
    ,49,53)/t24-,25+,27+,28-,
    31+,32+,33-,34-,60?/m1/s1;
    KLEHJGAXZNKYKR-DXPHEUDUSA-N    		 C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@
    H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3c
    cccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(
    C)C)/NCC2=O)C(C)(C)C)CCS(=O)C; COC(=O)C[
    CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2C
    C[CH](C)[CH]2C(=O)N[CH](CC[S](C)=O)C(=O)
    N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)
    c4sccn4; CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(
    C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4
    nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)CCS(=O)C;
    COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H
    ](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C
    @@H](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C
    (C)(C)C)[C@@H](C)c3ccccc3)c4sccn4    		 Bottromycin A2 derivative
    28871
    MR0
    CHEMBL396765
    ZINC000016052353    		 3 C33 H40 F2 N4 O5 InChI=1S/C33H40F2N4O5/c1-
    4-9-39(10-5-2)33(43)25-16
    -23(31(36)41)15-24(17-25)
    32(42)38-29(14-22-11-26(3
    4)18-27(35)12-22)30(40)20
    -37-19-21-7-6-8-28(13-21)
    44-3/h6-8,11-13,15-18,29-
    30,37,40H,4-5,9-10,14,19-
    20H2,1-3H3,(H2,36,41)(H,3
    8,42)/t29-,30+/m0/s1;
    XIQAKRFMIYGAIR-XZWHSSHBSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc
    2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)OC)O)C
    (=O)N; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(
    Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)OC)O)C(=O
    )N; O=C(N)c1cc(cc(C(=O)N(CCC)CCC)c1)C(=O
    )NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3;
    CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2
    cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)C(N)
    =O; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H
    ](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c
    3)C(N)=O    		 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE
    28872
    MR1
    ZINC000000157591    		 1 C8 H9 N O2 InChI=1S/C8H9NO2/c9-4-6-1
    -2-7-8(3-6)11-5-10-7/h1-3
    H,4-5,9H2;
    ZILSBZLQGRBMOR-UHFFFAOYSA-N    		 O1c2ccc(cc2OC1)CN; NCc1ccc2OCOc2c1; c1cc
    2c(cc1CN)OCO2    		 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
    28873
    MR2
    CHEMBL303950
    DB08204
    ZINC000006567585    		 1 C24 H15 N O6 InChI=1S/C24H15NO6/c26-16
    -8-4-14(5-9-16)24(15-6-10
    -17(27)11-7-15)20-12-13-2
    1(25(29)30)18-2-1-3-19(22
    (18)20)23(28)31-24/h1-13,
    26-27H;
    FLWABCQDXUKNQY-UHFFFAOYSA-N    		 [O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4
    ccc(O)cc4)c5ccc(O)cc5; Oc1ccc(cc1)C2(OC(
    =O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)c
    c5; c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4
    )O)c5ccc(cc5)O)[N+](=O)[O-]    		 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE;
    MR20
    28874
    MR3
    CHEMBL1234459
    ZINC000001692446    		 1 C5 H7 N InChI=1S/C5H7N/c1-6-4-2-3
    -5-6/h2-5H,1H3;
    OXHNLMTVIGZXSG-UHFFFAOYSA-N    		 c1cccn1C; Cn1cccc1 1-METHYL-1H-PYRROLE
    28875
    MR4
    CHEMBL253359
    DB08205
    ZINC000016052438    		 2 C15 H13 N O2 InChI=1S/C15H13NO2/c1-9-7
    -11(8-10(2)14(9)17)15-16-
    12-5-3-4-6-13(12)18-15/h3
    -8,17H,1-2H3;
    NORYHCMDDBZXDX-UHFFFAOYSA-N    		 Cc1cc(cc(C)c1O)c2oc3ccccc3n2; Cc1cc(cc(c
    1O)C)c2nc3ccccc3o2; n1c3ccccc3oc1c2cc(c(
    O)c(c2)C)C    		 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL
    28876
    MR5
    CHEMBL251932
    DB08206
    ZINC000016052439    		 2 C13 H7 Br2 N O2 InChI=1S/C13H7Br2NO2/c14-
    8-5-7(6-9(15)12(8)17)13-1
    6-10-3-1-2-4-11(10)18-13/
    h1-6,17H;
    DMOJYCAJRLAKQW-UHFFFAOYSA-N    		 Brc3cc(c1nc2ccccc2o1)cc(Br)c3O; c1ccc2c(
    c1)nc(o2)c3cc(c(c(c3)Br)O)Br; Oc1c(Br)cc
    (cc1Br)c2oc3ccccc3n2    		 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL;
    2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE
    28877
    MR6
    CHEMBL255069
    DB08207
    ZINC000016052440    		 1 C15 H13 N O InChI=1S/C15H13NO/c1-10-7
    -11(2)9-12(8-10)15-16-13-
    5-3-4-6-14(13)17-15/h3-9H
    ,1-2H3;
    BIHLSRJPJFOESJ-UHFFFAOYSA-N    		 n1c3ccccc3oc1c2cc(cc(c2)C)C; Cc1cc(C)cc(
    c1)c2oc3ccccc3n2; Cc1cc(cc(c1)c2nc3ccccc
    3o2)C    		 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE
    28878
    MR8
    ZINC000169736719    		 1 C52 H81 N O13 InChI=1S/C52H81NO13/c1-31
    -17-13-12-14-18-32(2)43(6
    1-8)29-39-22-20-37(7)52(6
    0,66-39)49(57)50(58)53-24
    -16-15-19-40(53)51(59)65-
    44(34(4)27-38-21-23-41(54
    )45(28-38)62-9)30-42(55)3
    3(3)26-36(6)47(63-10)48(6
    4-11)46(56)35(5)25-31/h12
    -14,17-18,26,31,33-35,37-
    41,43-45,47-48,54,60H,15-
    16,19-25,27-30H2,1-11H3/b
    14-12+,17-13+,32-18+,36-2
    6+/t31-,33-,34-,35-,37-,3
    8+,39+,40+,41-,43+,44+,45
    -,47-,48+,52-/m1/s1;
    TXZXMCLTSBPVQD-JQEUAWNDSA-N    		 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(
    C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)
    C(C)CC4CCC(C(C4)OC)O)C)C)OC)OC)C)C)C)OC;
    C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[
    C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@
    H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C
    (=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H](
    [C@@H](C4)OC)O)C)/C)OC)OC)C)C)/C)OC; CO[
    C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]
    2CC(=O)[C@H](C)\C=C(C)\[C@@H](OC)[C@@H](
    OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)
    \[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(
    =O)C(=O)N4CCCC[C@H]4C(=O)O2)OC; O=C1C(=O
    )C4(O)OC(CC(OC)C(=CC=CC=CC(C)CC(C(=O)C(O
    C)C(OC)C(=CC(C(=O)CC(OC(=O)C2N1CCCC2)C(C
    )CC3CCC(O)C(OC)C3)C)C)C)C)CCC4C; CO[CH]1
    C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C
    )C=C(C)[CH](OC)[CH](OC)C(=O)[CH](C)C[CH]
    (C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O
    )(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC    		 28-O-Methylrapamycin;
    (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone 28-O-Methylrapamycin
    28879
    MR9
    CHEMBL219158
    ZINC000014957237    		 2 C29 H27 F3 N6 O3 InChI=1S/C29H27F3N6O3/c1-
    18-5-6-19(16-25(18)41-27-
    21(4-3-10-34-27)22-9-11-3
    5-28(33-2)37-22)26(39)36-
    23-17-20(29(30,31)32)7-8-
    24(23)38-12-14-40-15-13-3
    8/h3-11,16-17H,12-15H2,1-
    2H3,(H,36,39)(H,33,35,37);
    HHKWHHAJTWLRKG-UHFFFAOYSA-N    		 FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(
    c(Oc4ncccc4c3nc(ncc3)NC)c5)C; Cc1ccc(cc1
    Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N
    5CCOCC5)C(F)(F)F; CNc1nccc(n1)c2cccnc2Oc
    3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F
    )F    		 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
    28880
    MRA
    DB08208
    ZINC000003816828    		 1 C17 H13 F3 N2 O3 InChI=1S/C17H13F3N2O3/c1-
    2-10-3-6-14(13(19)9-10)21
    -16-11(4-5-12(18)15(16)20
    )17(24)22-25-8-7-23/h1,3-
    6,9,21,23H,7-8H2,(H,22,24
    );
    AMNKRBRQQAMACZ-UHFFFAOYSA-N    		 O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2
    F; C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)N
    OCCO; OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2
    F)C#C    		 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
    28881
    MRB    		 1 C42 H62 N8 O7 S2 InChI=1S/C42H62N8O7S2/c1-
    24-16-19-50-29(51)23-44-3
    5(33(41(3,4)5)49-36(53)27
    (17-20-58-10)45-38(55)32(
    24)50)48-34(42(6,7)8)39(5
    6)47-31(25(2)26-14-12-11-
    13-15-26)37(54)46-28(22-3
    0(52)57-9)40-43-18-21-59-
    40/h11-15,18,21,24-25,27-
    28,31-34H,16-17,19-20,22-
    23H2,1-10H3,(H,44,48)(H,4
    5,55)(H,46,54)(H,47,56)(H
    ,49,53)/t24-,25+,27+,28-,
    31+,32+,33-,34-/m1/s1;
    UKQGBVVGYFFJII-KFUANGRESA-N    		 COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]
    (N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@
    @H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[
    C@@H](C)c3ccccc3)c4sccn4; COC(=O)C[CH](N
    C(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH]
    (C)[CH]2C(=O)N[CH](CCSC)C(=O)N[CH]1C(C)(
    C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4; CC
    1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C
    )c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(
    C)C)NCC2=O)C(C)(C)C)CCSC; C[C@@H]1CCN2[C
    @@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H]
    (C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C
    @H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(
    C)(C)C)CCSC    		 Bottromycin A2 derivative
    28882
    MRC
    CHEMBL719
    DB00410
    ZINC000004102194    		 8 C26 H44 O9 InChI=1S/C26H44O9/c1-16(1
    3-23(30)33-11-9-7-5-4-6-8
    -10-22(28)29)12-20-25(32)
    24(31)19(15-34-20)14-21-2
    6(35-21)17(2)18(3)27/h13,
    17-21,24-27,31-32H,4-12,1
    4-15H2,1-3H3,(H,28,29)/b1
    6-13+/t17-,18-,19-,20-,21
    -,24+,25-,26-/m0/s1;
    MINDHVHHQZYEEK-HBBNESRFSA-N    		 CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCC
    CCCCC(=O)O)C)C(C)O; C[CH](O)[CH](C)[CH]1
    O[CH]1C[CH]2CO[CH](CC(C)=CC(=O)OCCCCCCCC
    C(O)=O)[CH](O)[CH]2O; C[C@H](O)[C@H](C)[
    C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C(
    =O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O; C[C
    @H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H
    ]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O
    )/C)[C@H](C)O    		 MUPIROCIN;
    9-[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid;
    PSEUDOMONIC ACID
    28883
    MRD
    ZINC000003860897    		 0 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)4
    -6(2,3)8/h5,7-8H,4H2,1-3H
    3/t5-/m1/s1;
    SVTBMSDMJJWYQN-RXMQYKEDSA-N    		 C[C@@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C
    @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C
    )CC(O)(C)C    		 (4R)-2-METHYLPENTANE-2,4-DIOL
    28884
    MRE
    CHEMBL375971
    DB08209
    ZINC000003877658    		 6 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-18
    (2)12-9-7-11(8-10-12)16-1
    7-14-6-4-3-5-13(14)15(19)
    20/h3-10H,1-2H3,(H,19,20)
    /b17-16+;
    CEQFOVLGLXCDCX-WUKNDPDISA-N    		 CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O; CN(C)c
    1ccc(cc1)N=Nc2ccccc2C(O)=O; CN(C)c1ccc(c
    c1)/N=N/c2ccccc2C(=O)O; O=C(O)c2ccccc2/N
    =N/c1ccc(N(C)C)cc1    		 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID;
    METHYL RED
    28885
    MRF    		 1 C20 H27 Cl2 N3 O3 InChI=1S/C20H27Cl2N3O3/c2
    1-13-18(26)24-14-15-5-11-
    25(12-6-15)19(27)20(7-9-2
    3-10-8-20)28-17-3-1-16(22
    )2-4-17/h1-4,15,23H,5-14H
    2,(H,24,26);
    XLXIHGVMOSYPHT-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    NCC2)Oc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    28886
    MRG
    ZINC000058649750    		 0 C13 H20 N5 O7 P S InChI=1S/C13H20N5O7PS/c19
    -7-4-9(25-8(7)5-24-26(21,
    22)23)18-6-15-10-11(18)16
    -13(17-12(10)20)14-2-1-3-
    27/h6-9,19,27H,1-5H2,(H2,
    21,22,23)(H2,14,16,17,20)
    /t7-,8+,9+/m0/s1;
    WHYGVXCTIDHHFD-DJLDLDEBSA-N    		 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(
    O)O)O)N=C(NC2=O)NCCCS; O[C@H]1C[C@@H](O[
    C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)
    NCCCS; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3C(=O)NC(=Nc23)NCCCS; c1nc2c(n1C3CC(
    C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS; O=C1
    c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O)
    (O)O    		 N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    28887
    MRH    		 44 C8 H15 N O5 InChI=1S/C8H15NO5/c1-3-5(
    9-4(2)10)6(11)7(12)8(13)1
    4-3/h3,5-8,11-13H,1-2H3,(
    H,9,10)/t3-,5-,6+,7+,8+/m
    1/s1;
    LMIZXKMXHCOVTQ-PCRKCNGPSA-N    		 CC1C(C(C(C(O1)O)O)O)NC(=O)C; C[C@@H]1[C@
    H]([C@@H]([C@@H]([C@H](O1)O)O)O)NC(=O)C;
    C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(C)=
    O; C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@
    @H]1NC(C)=O    		 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose;
    alpha-N-Acetylperosamine;
    4-acetamido-4,6-dideoxy-alpha-D-mannose;
    4-acetamido-4,6-dideoxy-D-mannose;
    4-acetamido-4,6-dideoxy-mannose
    28888
    MRI
    CHEMBL28626
    DB16770
    ZINC000003881558    		 7 C15 H10 O7 InChI=1S/C15H10O7/c16-6-1
    -2-8(9(18)3-6)15-14(21)13
    (20)12-10(19)4-7(17)5-11(
    12)22-15/h1-5,16-19,21H;
    YXOLAZRVSSWPPT-UHFFFAOYSA-N    		 c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O
    )O; Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O
    )cc3O2    		 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one;
    Morin
    28889
    MRJ    		 6 C23 H46 N3 O8 P InChI=1S/C23H46N3O8P/c1-4
    -5-6-7-8-9-10-11-12-13-19
    (27)24-16-17-25-20(28)14-
    15-26-22(30)21(29)23(2,3)
    18-34-35(31,32)33/h21,29H
    ,4-18H2,1-3H3,(H,24,27)(H
    ,25,28)(H,26,30)(H2,31,32
    ,33)/t21-/m0/s1;
    HNUNEXIROQFTBE-NRFANRHFSA-N    		 CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(
    C)COP(=O)(O)O)O; CCCCCCCCCCCC(=O)NCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; C
    CCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C
    (C)(C)CO[P](O)(O)=O; OP(O)(=O)OCC(C)(C(O
    )C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C; CC
    CCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C
    (C)(C)CO[P](O)(O)=O    		 N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    28890
    MRK
    CHEMBL608393
    DB08210
    ZINC000005893340    		 3 C14 H12 F N5 O S2 InChI=1S/C14H12FN5OS2/c1-
    20-4-2-18-14(20)23-11-6-8
    (10(16)7-9(11)15)12(21)19
    -13-17-3-5-22-13/h2-7H,16
    H2,1H3,(H,17,19,21);
    YUCYMQBDBXVNCE-UHFFFAOYSA-N    		 O=C(c2cc(Sc1nccn1C)c(F)cc2N)Nc3nccs3; Cn
    1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3; Cn1c
    cnc1Sc2cc(c(cc2F)N)C(=O)Nc3nccs3    		 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
    28891
    MRM    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c7-5-1
    -3-8(4-2-5)6(9)10/h5H,1-4
    ,7H2,(H,9,10);
    NQNQKLBWDARKDG-UHFFFAOYSA-N    		 NC1CCN(CC1)C(O)=O; C1CN(CCC1N)C(=O)O; O=
    C(O)N1CCC(N)CC1    		 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID
    28892
    MRN
    CHEMBL1615095
    ZINC000000105794    		 5 C17 H19 N O2 InChI=1S/C17H19NO2/c1-12(
    2)20-15-9-6-8-14(11-15)18
    -17(19)16-10-5-4-7-13(16)
    3/h4-12H,1-3H3,(H,18,19);
    BCTQJXQXJVLSIG-UHFFFAOYSA-N    		 Cc1ccccc1C(=O)Nc2cccc(c2)OC(C)C; CC(C)Oc
    1cccc(NC(=O)c2ccccc2C)c1    		 2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide;
    2-Methyl-N-(3-isopropoxy-phenyl)-benzamide
    28893
    MRO
    CHEMBL3990479
    ZINC000098209189    		 2 C13 H12 N2 O4 InChI=1S/C13H12N2O4/c16-1
    1-9(7-6-8-4-2-1-3-5-8)10(
    12(17)18)14-13(19)15-11/h
    1-5H,6-7H2,(H,17,18)(H2,1
    4,15,16,19);
    AKYNBWGDBBWTJA-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1; c1c
    cc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O; O=C1NC
    (C(=O)O)=C(C(=O)N1)CCc2ccccc2    		 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    28894
    MRP    		 1 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )6(11-2)5(9)7(10)12-3/h3-
    10H,1-2H3/t3-,4-,5+,6+,7+
    /m0/s1;
    OEKPKBBXXDGXNB-PAMBMQIZSA-N    		 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@
    H]1O; O(C1C(O)C(OC(O)C1O)C)C; CC1C(C(C(C
    (O1)O)O)OC)O; C[C@H]1[C@@H]([C@H]([C@H](
    [C@@H](O1)O)O)OC)O; CO[CH]1[CH](O)[CH](C
    )O[CH](O)[CH]1O    		 3-O-methyl-alpha-L-rhamnopyranose;
    3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE;
    6-deoxy-3-O-methyl-alpha-L-mannopyranose;
    3-O-methyl-alpha-L-rhamnose;
    3-O-methyl-L-rhamnose;
    3-O-methyl-rhamnose
    28895
    MRQ    		 2 C30 H38 N8 O5 S InChI=1S/C30H38N8O5S/c31-
    28(41)25-19-44-18-21-7-2-
    1-6-20(21)15-37(16-23-9-5
    -13-43-23)17-27(40)38-12-
    4-8-22(38)14-26(39)35-24(
    29(42)36-25)10-3-11-34-30
    (32)33/h1-2,4-9,12-13,24-
    25H,3,10-11,14-19H2,(H2,3
    1,41)(H,35,39)(H,36,42)(H
    4,32,33,34)/t24-,25-/m0/s
    1;
    JGEVKUBHQRCGEE-DQEYMECFSA-N    		 NC(=N)NCCC[CH]1NC(=O)Cc2cccn2C(=O)CN(Cc3
    occc3)Cc4ccccc4CSC[CH](NC1=O)C(N)=O; c1c
    cc2c(c1)CN(CC(=O)n3cccc3CC(=O)NC(C(=O)NC
    (CSC2)C(=O)N)CCCNC(=N)N)Cc4ccco4; NC(=N)
    NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc
    3)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O; [H]/N=
    C(/N)\NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2
    CN(CC(=O)n3cccc3CC(=O)N1)Cc4ccco4)C(=O)N    		 (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide;
    macrocycle N14-PR4-A;
    (14S,17R)-3-(2-furylmethyl)-14-(3-guanidinopropyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
    28896
    MRR
    ZINC000169685993    		 6 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-5-6-7-8-9-10-11-12-13-1
    4-15-24(2)35(48)64-19-18-
    38-26(44)16-17-39-33(47)3
    0(46)36(3,4)21-57-63(54,5
    5)60-62(52,53)56-20-25-29
    (59-61(49,50)51)28(45)34(
    58-25)43-23-42-27-31(37)4
    0-22-41-32(27)43/h22-25,2
    8-30,34,45-46H,5-21H2,1-4
    H3,(H,38,44)(H,39,47)(H,5
    2,53)(H,54,55)(H2,37,40,4
    1)(H2,49,50,51)/t24-,25-,
    28-,29-,30+,34-/m1/s1;
    KJEFZXSIQKASDI-MOTPQXBDSA-N    		 CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCC
    CC[CH](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)ncnc
    23; CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)C
    CNC(=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; CCCCCCCCCCCC
    [C@@H](C)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)n2cn
    c3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C
    (C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCC
    CC    		 (R)-2-METHYLMYRISTOYL-COENZYME A;
    [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
    28897
    MRS
    ZINC000169685994    		 5 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-5-6-7-8-9-10-11-12-13-1
    4-15-24(2)35(48)64-19-18-
    38-26(44)16-17-39-33(47)3
    0(46)36(3,4)21-57-63(54,5
    5)60-62(52,53)56-20-25-29
    (59-61(49,50)51)28(45)34(
    58-25)43-23-42-27-31(37)4
    0-22-41-32(27)43/h22-25,2
    8-30,34,45-46H,5-21H2,1-4
    H3,(H,38,44)(H,39,47)(H,5
    2,53)(H,54,55)(H2,37,40,4
    1)(H2,49,50,51)/t24-,25+,
    28+,29+,30-,34+/m0/s1;
    KJEFZXSIQKASDI-YFHVBOCQSA-N    		 CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCC
    CC[C@H](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)O
    P(=O)(O)O)O; CCCCCCCCCCCC[CH](C)C(=O)SCC
    NC(=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; CCCCCCCCCCCC[
    C@H](C)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)n2cnc3
    c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc
    nc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC    		 (S)-2-METHYLMYRISTOYL-COENZYME A;
    [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
    28898
    MRT    		 1 C56 H66 N6 O13 InChI=1S/C56H66N6O13/c1-3
    3(2)27-42(57-31-46(63)50(
    36-21-11-6-12-22-36)62(3)
    56(74)75-32-41-39-25-15-1
    3-23-37(39)38-24-14-16-26
    -40(38)41)51(68)58-44(30-
    48(66)67)53(70)61-49(35-1
    9-9-5-10-20-35)54(71)59-4
    3(29-47(64)65)52(69)60-45
    (55(72)73)28-34-17-7-4-8-
    18-34/h4,6-8,11-18,21-26,
    33,35,41-45,49-50,57H,5,9
    -10,19-20,27-32H2,1-3H3,(
    H,58,68)(H,59,71)(H,60,69
    )(H,61,70)(H,64,65)(H,66,
    67)(H,72,73)/t42-,43-,44-
    ,45-,49-,50+/m0/s1;
    VHDDRUTXAIHKQU-NXKHAHLZSA-N    		 O=C(OCC3c1ccccc1c2ccccc23)N(C)C(c4ccccc4
    )C(=O)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
    C(C(=O)O)Cc5ccccc5)CC(=O)O)C6CCCCC6)CC(=
    O)O)CC(C)C; CC(C)CC(C(=O)NC(CC(=O)O)C(=O
    )NC(C1CCCCC1)C(=O)NC(CC(=O)O)C(=O)NC(Cc2
    ccccc2)C(=O)O)NCC(=O)C(c3ccccc3)N(C)C(=O
    )OCC4c5ccccc5-c6c4cccc6; CC(C)C[CH](NCC(
    =O)[CH](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c
    4ccccc4)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C5
    CCCCC5)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6
    ccccc6)C(O)=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (CC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@
    @H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)
    O)NCC(=O)[C@@H](c3ccccc3)N(C)C(=O)OCC4c5
    ccccc5-c6c4cccc6; CC(C)C[C@H](NCC(=O)[C@
    H](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4cccc
    c4)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C5C
    CCCC5)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](
    Cc6ccccc6)C(O)=O    		 (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid
    28899
    MRU
    ZINC000001529999    		 4 C6 H13 O7 P S InChI=1S/C6H13O7PS/c1-15-
    3-5(8)6(9)4(7)2-13-14(10,
    11)12/h5-6,8-9H,2-3H2,1H3
    ,(H2,10,11,12)/t5-,6+/m1/
    s1;
    CNSJRYUMVMWNMC-RITPCOANSA-N    		 CSC[CH](O)[CH](O)C(=O)CO[P](O)(O)=O; CSC
    [C@@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O; CS
    CC(C(C(=O)COP(=O)(O)O)O)O; CSC[C@H]([C@H
    ](C(=O)COP(=O)(O)O)O)O; O=C(C(O)C(O)CSC)
    COP(=O)(O)O    		 5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE
    28900
    MRV
    CHEMBL1201187
    DB04835
    ZINC000100003902    		 2 C29 H41 F2 N5 O InChI=1S/C29H41F2N5O/c1-1
    9(2)27-34-33-20(3)36(27)2
    5-17-23-9-10-24(18-25)35(
    23)16-13-26(21-7-5-4-6-8-
    21)32-28(37)22-11-14-29(3
    0,31)15-12-22/h4-8,19,22-
    26H,9-18H2,1-3H3,(H,32,37
    )/t23-,24+,25-,26-/m0/s1;
    GSNHKUDZZFZSJB-QYOOZWMWSA-N    		 CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC
    [C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5; Cc1
    nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C
    5CCC(CC5)(F)F)C(C)C; FC5(F)CCC(C(=O)NC(c
    1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)
    CC5; Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[
    C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)
    C; CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC
    [CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5    		 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
    28901
    MRW
    CHEMBL1409793
    ZINC000008680041    		 1 C9 H6 Cl N O InChI=1S/C9H6ClNO/c10-6-1
    -2-7-8(5-6)11-4-3-9(7)12/
    h1-5H,(H,11,12);
    XMFXTXKSWIDMER-UHFFFAOYSA-N    		 Oc1ccnc2cc(Cl)ccc12; Clc1cc2nccc(O)c2cc1
    ; c1cc2c(ccnc2cc1Cl)O    		 7-chloroquinolin-4-ol
    28902
    MRX
    CHEMBL253629
    DB08211
    ZINC000016052527    		 1 C13 H14 Br N3 O3 S InChI=1S/C13H14BrN3O3S/c1
    4-8-3-4-10-9(7-8)12(11(16
    -10)13(15)18)21(19,20)17-
    5-1-2-6-17/h3-4,7,16H,1-2
    ,5-6H2,(H2,15,18);
    FEPUPYVRZUWCQB-UHFFFAOYSA-N    		 O=S(=O)(c2c1cc(Br)ccc1nc2C(=O)N)N3CCCC3;
    c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O)
    N3CCCC3; NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=
    O)(=O)N3CCCC3    		 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
    28903
    MRY
    CHEMBL349605
    DB04481
    ZINC000017971067    		 46 C4 H10 O4 InChI=1S/C4H10O4/c5-1-3(7
    )4(8)2-6/h3-8H,1-2H2/t3-,
    4+;
    UNXHWFMMPAWVPI-ZXZARUISSA-N    		 OC[CH](O)[CH](O)CO; C(C(C(CO)O)O)O; OCC(
    O)C(O)CO; C([C@H]([C@H](CO)O)O)O; OC[C@@
    H](O)[C@@H](O)CO    		 MESO-ERYTHRITOL
    28904
    MRZ
    CHEMBL103102
    ZINC000000159755    		 14 C6 H13 N3 InChI=1S/C6H13N3/c7-6(8)9
    -4-2-1-3-5-9/h1-5H2,(H3,7
    ,8);
    QUUYRYYUKNNNNS-UHFFFAOYSA-N    		 NC(=N)N1CCCCC1; [H]/N=C(\N)/N1CCCCC1; C1
    CCN(CC1)C(=N)N; [N@H]=C(N)N1CCCCC1    		 piperidine-1-carboximidamide
    28905
    MS0
    CHEMBL1234470
    ZINC000000161694    		 4 C11 H10 O4 InChI=1S/C11H10O4/c1-14-8
    -2-3-9-7(4-11(12)13)6-15-
    10(9)5-8/h2-3,5-6H,4H2,1H
    3,(H,12,13);
    QCXJFLREQGIACT-UHFFFAOYSA-N    		 O=C(O)Cc1c2ccc(OC)cc2oc1; COc1ccc2c(c1)o
    cc2CC(=O)O; COc1ccc2c(CC(O)=O)coc2c1    		 (6-methoxy-1-benzofuran-3-yl)acetic acid
    28906
    MS1
    DB04057
    ZINC000098209190    		 4 C32 H34 N9 O15 P InChI=1S/C32H34N9O15P/c33
    -27(47)24-19(41(13-35-24)
    30-26(46)25(45)20(56-30)1
    2-55-57(52,53)54)8-9-21(4
    2)40(11-15-3-6-17-23(36-1
    5)29(49)39-32(34)38-17)16
    -4-1-14(2-5-16)28(48)37-1
    8(31(50)51)7-10-22(43)44/
    h1-6,8-9,13,18,20,25-26,3
    0,45-46H,7,10-12H2,(H2,33
    ,47)(H,37,48)(H,43,44)(H,
    50,51)(H2,52,53,54)(H3,34
    ,38,39,49)/b9-8+/t18-,20+
    ,25+,26+,30+/m0/s1;
    XRZABKCMPVBQFX-UGTLBTQMSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(
    Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)\C=C\c4c(
    ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)
    (O)O)O)O)C(=O)N; NC(=O)c1ncn([C@@H]2O[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C
    /C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc
    5)C(=O)N[C@@H](CCC(O)=O)C(O)=O; c1cc(ccc
    1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C
    (=O)NC(=N3)N)C(=O)C=Cc4c(ncn4C5C(C(C(O5)
    COP(=O)(O)O)O)O)C(=O)N; O=C(O)C(NC(=O)c1
    ccc(cc1)N(C(=O)\C=C\c2c(ncn2C3OC(C(O)C3O
    )COP(=O)(O)O)C(=O)N)Cc5nc4c(N=C(N)NC4=O)
    cc5)CCC(=O)O; NC(=O)c1ncn([CH]2O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]2O)c1C=CC(=O)N(Cc3
    ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[CH
    ](CCC(O)=O)C(O)=O    		 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID;
    BETA-DADF;
    MSA;
    MULTISUBSTRATE ADDUCT INHIBITOR
    28907
    MS2
    ZINC000012504362    		 3 C14 H16 Br Cl2 N O2 S InChI=1S/C14H16BrCl2NO2S/
    c1-8(10-4-6-11(15)7-5-10)
    18-12(19)13(21(3)20)9(2)1
    4(13,16)17/h4-9H,1-3H3,(H
    ,18,19)/t8-,9-,13-,21+/m1
    /s1;
    VMASMYSTIDDLTO-JOSUJJRFSA-N    		 O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(C
    l)Cl; CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2
    )Br)S(=O)C; C[CH](NC(=O)[C]1([CH](C)C1(C
    l)Cl)[S](C)=O)c2ccc(Br)cc2; C[C@@H](NC(=
    O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2c
    cc(Br)cc2; C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N
    [C@H](C)c2ccc(cc2)Br)[S@@](=O)C    		 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE
    28908
    MS3
    DB03803
    ZINC000096210382    		 2 C42 H52 N6 O8 InChI=1S/C42H52N6O8/c1-27
    (2)33(39(51)45-23-31-19-1
    1-13-21-43-31)47-41(53)37
    (55-25-29-15-7-5-8-16-29)
    35(49)36(50)38(56-26-30-1
    7-9-6-10-18-30)42(54)48-3
    4(28(3)4)40(52)46-24-32-2
    0-12-14-22-44-32/h5-22,27
    -28,33-38,49-50H,23-26H2,
    1-4H3,(H,45,51)(H,46,52)(
    H,47,53)(H,48,54)/t33-,34
    -,35+,36+,37+,38+/m0/s1;
    SVFLQOLSPWURCD-CXPJILFNSA-N    		 CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](
    O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H
    ](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4;
    CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C(
    =O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O
    )O)OCc4ccccc4; CC(C)[CH](NC(=O)[CH](OCc1
    ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=
    O)N[CH](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4c
    cccn4; O=C(NCc1ncccc1)C(NC(=O)C(OCc2cccc
    c2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc
    4ncccc4)C(C)C)C(C)C; CC(C)[C@@H](C(=O)NC
    c1ccccn1)NC(=O)[C@@H]([C@@H]([C@H]([C@H]
    (C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccn2)OCc3
    ccccc3)O)O)OCc4ccccc4    		 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE];
    INHIBITOR MSA367
    28909
    MS4
    CHEMBL592131
    ZINC000045339261    		 2 C16 H12 Cl N5 O3 S InChI=1S/C16H12ClN5O3S/c1
    7-15-6-12(3-4-16(15)25-26
    (19,23)24)14-5-11(1-2-13(
    14)7-18)8-22-10-20-9-21-2
    2/h1-6,9-10H,8H2,(H2,19,2
    3,24);
    ZUTFDMVDCHXOFA-UHFFFAOYSA-N    		 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(
    =O)N)C#N; N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(
    Cn3cncn3)ccc2C#N; O=S(=O)(Oc3ccc(c1cc(cc
    c1C#N)Cn2ncnc2)cc3Cl)N    		 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE;
    5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate
    28910
    MS5
    CHEMBL1234474
    ZINC000058650889    		 1 C18 H22 N2 O5 S InChI=1S/C18H22N2O5S/c1-2
    3-16-5-3-4-13(8-16)11-20-
    7-6-14-9-18(25-26(19,21)2
    2)17(24-2)10-15(14)12-20/
    h3-5,8-10H,6-7,11-12H2,1-
    2H3,(H2,19,21,22);
    BNHMNJHBVHWFAX-UHFFFAOYSA-N    		 O=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(O
    C)c3)N; COc1cccc(c1)CN2CCc3cc(c(cc3C2)OC
    )OS(=O)(=O)N; COc1cccc(c1)C[N@]2CCc3cc(c
    (cc3C2)OC)OS(=O)(=O)N; COc1cccc(CN2CCc3c
    c(O[S](N)(=O)=O)c(OC)cc3C2)c1    		 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate;
    2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline
    28911
    MS6
    CHEMBL36661    		 1 C5 H13 N S2 InChI=1S/C5H13NS2/c1-8-3-
    2-5(6)4-7/h5,7H,2-4,6H2,1
    H3/t5-/m0/s1;
    NSPBTQHSHXESOT-YFKPBYRVSA-N    		 CSCCC(CS)N; C(N)(CS)CCSC; CSCC[C@H](N)CS
    ; CSCC[C@@H](CS)N; CSCC[CH](N)CS    		 (2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
    28912
    MS7
    ZINC000034307122    		 4 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-19
    -17(20)16(18)11-13-7-9-15
    (10-8-13)21-12-14-5-3-2-4
    -6-14/h2-10,16H,11-12,18H
    2,1H3,(H,19,20)/t16-/m0/s
    1;
    ZMTWQALRHGTUHL-INIZCTEOSA-N    		 CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1; O
    =C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2; CNC(=O)
    C(Cc1ccc(cc1)OCc2ccccc2)N; CNC(=O)[CH](N
    )Cc1ccc(OCc2ccccc2)cc1; CNC(=O)[C@H](Cc1
    ccc(cc1)OCc2ccccc2)N    		 O-benzyl-N-methyl-L-tyrosinamide
    28913
    MS8
    ZINC000038235795    		 4 C11 H17 N O6 InChI=1S/C11H17NO6/c12-6(
    9(13)14)4-11(10(15)16)5-8
    -7(18-11)2-1-3-17-8/h6-8H
    ,1-5,12H2,(H,13,14)(H,15,
    16)/t6-,7+,8+,11+/m0/s1;
    RZIYCCQNKHONBB-PRKAOEEVSA-N    		 N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O)
    =O)C(O)=O; C1C[C@@H]2[C@@H](C[C@](O2)(C[
    C@@H](C(=O)O)N)C(=O)O)OC1; N[CH](C[C]1(C
    [CH]2OCCC[CH]2O1)C(O)=O)C(O)=O; C1CC2C(C
    C(O2)(CC(C(=O)O)N)C(=O)O)OC1; O=C(O)C(N)
    CC2(OC1C(OCCC1)C2)C(=O)O    		 (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
    28914
    MS9
    CHEMBL1234477
    ZINC000000152841    		 2 C8 H8 Cl N O2 InChI=1S/C8H8ClNO2/c1-12-
    8(11)6-3-2-5(9)4-7(6)10/h
    2-4H,10H2,1H3;
    YPSSCICDVDOEAI-UHFFFAOYSA-N    		 COC(=O)c1ccc(Cl)cc1N; Clc1cc(c(C(=O)OC)c
    c1)N; COC(=O)c1ccc(cc1N)Cl    		 methyl 2-amino-4-chlorobenzoate
    28915
    MSA    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-5-3(
    8-2)4(6)7/h3,5H,1-2H3,(H,
    6,7)/t3-/m1/s1;
    MOIPICHFNZESGC-GSVOUGTGSA-N    		 CNC(C(=O)O)SC; CN[CH](SC)C(O)=O; O=C(O)C
    (SC)NC; CN[C@@H](C(=O)O)SC; CN[C@H](SC)C
    (O)=O    		 (2-S-METHYL) SARCOSINE
    28916
    MSB
    ZINC000150339282    		 2 C7 H8 O3 S InChI=1S/C7H8O3S/c1-10-6-
    2-4-7(5-3-6)11(8)9/h2-5,1
    1H,1H3;
    XUNSZADDFLWFOL-UHFFFAOYSA-N    		 ether; COc1ccc(cc1)S(=O)=O; COc1ccc(cc1)
    [SH](=O)=O    		 1-METHYLOXY-4-SULFONE-BENZENE
    28917
    MSC
    ZINC000024465991    		 2 C36 H36 Cl F N2 O7 InChI=1S/C36H36ClFN2O7/c3
    7-27-16-9-17-28(38)26(27)
    19-39-35(44)33(46-20-22-1
    0-3-1-4-11-22)31(42)32(43
    )34(47-21-23-12-5-2-6-13-
    23)36(45)40-30-25-15-8-7-
    14-24(25)18-29(30)41/h1-1
    7,29-34,41-43H,18-21H2,(H
    ,39,44)(H,40,45)/t29-,30+
    ,31-,32-,33-,34-/m1/s1;
    BVPTXJDSYPTXMO-VQEIZDKSSA-N    		 Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O
    )C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O; O[C@
    @H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc
    c3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(
    =O)NCc5c(F)cccc5Cl; c1ccc(cc1)CO[C@H]([C
    @@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C
    @H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)
    F; O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cc
    ccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)
    NCc5c(F)cccc5Cl; c1ccc(cc1)COC(C(C(C(C(=
    O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC
    c5c(cccc5Cl)F    		 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE;
    INHIBITOR MSL370
    28918
    MSD
    DB08212
    ZINC000013685243    		 1 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c1-1
    0(24)12-4-5-15(26-2)17(18
    (12)25)13-7-14(13)22-19(2
    7)23-16-6-3-11(8-20)9-21-
    16/h3-6,9,13-14,25H,7H2,1
    -2H3,(H2,21,22,23,27)/t13
    -,14+/m0/s1;
    FSRLCMRWYUJTNT-UONOGXRCSA-N    		 CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)
    C#N)OC; CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2N
    C(=S)Nc3ccc(cn3)C#N)OC; COc1ccc(C(C)=O)c
    (O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N; CO
    c1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc
    3ccc(cn3)C#N; S=C(Nc1ncc(C#N)cc1)NC3CC3c
    2c(OC)ccc(C(=O)C)c2O    		 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
    28919
    MSE
    CHEMBL113178
    DB11142    		 13 C5 H11 N O2 Se InChI=1S/C5H11NO2Se/c1-9-
    3-2-4(6)5(7)8/h4H,2-3,6H2
    ,1H3,(H,7,8)/t4-/m0/s1;
    RJFAYQIBOAGBLC-BYPYZUCNSA-N    		 O=C(O)C(N)CC[Se]C; C[Se]CC[CH](N)C(O)=O;
    C[Se]CC[C@@H](C(=O)O)N; C[Se]CC[C@H](N)
    C(O)=O; C[Se]CCC(C(=O)O)N    		 SELENOMETHIONINE
    28920
    MSF
    DB03098    		 2 C3 H5 O2 Se InChI=1S/C3H6O2Se/c1-6-2-
    3(4)5/h2H2,1H3,(H,4,5)/p-
    1;
    UOULLTHLSZQUIN-UHFFFAOYSA-M    		 C[Se]CC(=O)[O-]; C[Se]CC([O-])=O; [O-]C(
    =O)C[Se]C    		 [METHYLSELENO]ACETATE
    28921
    MSG
    CHEMBL1234483    		 1 C11 H15 N5 O4 S InChI=1S/C11H15N5O4S/c1-1
    5-3-16(8-5(15)9(21)14-11(
    12)13-8)10-7(19)6(18)4(2-
    17)20-10/h3-4,6-7,10,17-1
    9H,2H2,1H3,(H2-,12,13,14,
    21)/t4-,6-,7-,10-/m1/s1;
    RFHIWBUKNJIBSE-KQYNXXCUSA-N    		 [S-]c3nc(nc1c3[n+](cn1C2OC(C(O)C2O)CO)C)
    N; C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O)
    c3nc(N)nc([S-])c13; C[n+]1cn(c2c1c(nc(n2
    )N)[S-])[C@H]3[C@@H]([C@@H]([C@H](O3)CO)
    O)O; C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)
    [C@H]2O)c3nc(N)nc([S-])c13; C[n+]1cn(c2c
    1c(nc(n2)N)[S-])C3C(C(C(O3)CO)O)O    		 7-METHYL-6-THIO-GUANOSINE
    28922
    MSH    		 0 C7 H16 O2 S InChI=1S/C7H16O2S/c1-4-6-
    7(5-2)10(3,8)9/h7H,4-6H2,
    1-3H3/t7-/m1/s1;
    SSGICEQGDAPIQK-SSDOTTSWSA-N    		 CCCC(CC)S(=O)(=O)C; CCC[C@@H](CC)S(=O)(=
    O)C; CCC[CH](CC)[S](C)(=O)=O; CCC[C@@H](
    CC)[S](C)(=O)=O; (3R)-3-(methylsulfonyl)
    hexane    		 3-METHANESULFONYL-HEXANE
    28923
    MSI
    CHEMBL293034
    DB08213
    ZINC000003870526    		 2 C20 H20 N2 O5 S InChI=1S/C20H20N2O5S/c1-2
    1-18-10-9-16(12-17(18)19(
    23)20(21)24)28(25,26)22-1
    1-5-6-14(22)13-27-15-7-3-
    2-4-8-15/h2-4,7-10,12,14H
    ,5-6,11,13H2,1H3/t14-/m0/
    s1;
    PFAYCUAUBOGVDX-AWEZNQCLSA-N    		 CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC
    [C@H]3COc4ccccc4; CN1C(=O)C(=O)c2cc(ccc1
    2)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4; CN1C
    (=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH]
    3COc4ccccc4; O=S(=O)(c2cc1C(=O)C(=O)N(c1
    cc2)C)N4C(COc3ccccc3)CCC4; CN1c2ccc(cc2C
    (=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4    		 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
    28924
    MSJ
    CHEMBL1234485
    ZINC000058649536    		 6 C17 H23 N3 O5 S InChI=1S/C17H23N3O5S/c1-1
    7(2,19-26(23,24)14-7-4-3-
    5-8-14)10-6-12-25-13-20-1
    1-9-15(21)18-16(20)22/h3-
    5,7-9,11,19H,6,10,12-13H2
    ,1-2H3,(H,18,21,22);
    RMYLCQFHDYJCJN-UHFFFAOYSA-N    		 CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2c
    cccc2; O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C
    =CC(=O)NC2=O; CC(C)(CCCOCN1C=CC(=O)NC1=O
    )N[S](=O)(=O)c2ccccc2    		 N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
    28925
    MSK    		 3 Fe4 S4 InChI=1S/4Fe.4S/q;;;;;;2*
    +1;
    BEJQIPSIAWWLMO-UHFFFAOYSA-N    		 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe]; [Fe][S
    +]1[Fe]2S[Fe]3S[Fe]1[S+]23    		 Broken Fe4S4 cluster
    28926
    MSL
    CHEMBL3397516
    ZINC000012366795    		 17 C5 H12 N2 O3 S InChI=1S/C5H12N2O3S/c1-11
    (7,10)3-2-4(6)5(8)9/h4,7H
    ,2-3,6H2,1H3,(H,8,9)/t4-,
    11-/m0/s1;
    SXTAYKAGBXMACB-AUIPBDMJSA-N    		 C[S](=N)(=O)CC[CH](N)C(O)=O; O=S(=N)(C)C
    CC(C(=O)O)N; CS(=N)(=O)CCC(C(=O)O)N; C[S
    @](=N)(=O)CC[C@@H](C(=O)O)N; C[S](=N)(=O
    )CC[C@H](N)C(O)=O    		 (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID;
    METHIONINE SULFOXIMINE
    28927
    MSM
    CHEMBL15580    		 3 C2 H6 S InChI=1S/C2H6S/c1-3-2/h1-
    2H3;
    QMMFVYPAHWMCMS-UHFFFAOYSA-N    		 CSC; sulfanediyldimethane (METHYLSULFANYL)METHANE
    28928
    MSN
    CHEMBL9623
    ZINC000006019793    		 2 C6 H13 N O3 S InChI=1S/C6H13NO3S/c1-11-
    6-2(7)3(8)4(9)5(6)10/h2-6
    ,8-10H,7H2,1H3/t2-,3+,4+,
    5+,6+/m0/s1;
    BLOFGONIVNXZME-YDMGZANHSA-N    		 CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N
    ; CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O; CS
    C1C(C(C(C1O)O)O)N; OC1C(O)C(N)C(SC)C1O;
    CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H
    ]1O    		 (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
    28929
    MSO    		 0 C5 H11 N O3 Se InChI=1S/C5H11NO3Se/c1-10
    (9)3-2-4(6)5(7)8/h4H,2-3,
    6H2,1H3,(H,7,8)/t4-,10+/m
    0/s1;
    KGXZPWNBFWCDRF-ZXPFJRLXSA-N    		 C[Se@@](=O)CC[C@@H](C(=O)O)N; C[Se](=O)C
    C[C@H](N)C(O)=O; O=C(O)C(N)CC[Se](=O)C;
    C[Se](=O)CCC(C(=O)O)N; C[Se](=O)CC[CH](N
    )C(O)=O    		 SELENOMETHIONINE SELENOXIDE
    28930
    MSP
    DB02229    		 3 C15 H25 N7 O7 S2 InChI=1S/C15H25N7O7S2/c1-
    30-3-2-7(16)14(25)21-31(2
    6,27)28-4-8-10(23)11(24)1
    5(29-8)22-6-20-9-12(17)18
    -5-19-13(9)22/h5-8,10-11,
    13,15,23-24H,2-4,16-17H2,
    1H3,(H,18,19)(H,21,25)/t7
    -,8+,10+,11+,13?,15+/m0/s
    1;
    SQDXXTAOGLOMRP-VOLIQSIHSA-N    		 CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC
    3=C(NC=NC32)N)O)O)N; CSCC[C@@H](C(=O)NS(
    =O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2
    C=NC3=C(NC=NC32)N)O)O)N; CSCC[C@H](N)C(=
    O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)N2C=NC3=C(N)NC=N[C@H]23; O=C(NS(=O
    )(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O)
    C(N)CCSC; CSCC[CH](N)C(=O)N[S](=O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=
    N[CH]23    		 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
    28931
    MSQ
    CHEMBL29641
    DB02984
    ZINC000002046959    		 1 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-2
    1-15-8-13-14(9-16(15)22-2
    )18-10-19-17(13)20-11-5-4
    -6-12(7-11)23-3/h4-10H,1-
    3H3,(H,18,19,20);
    FUSDVOSGGMBSMK-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC; COc1c
    c2c(cc1OC)ncnc2Nc3cccc(c3)SC; n2c1c(cc(O
    C)c(OC)c1)c(nc2)Nc3cccc(SC)c3    		 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
    28932
    MSR
    CHEMBL275339
    DB08214
    ZINC000000066090    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c12-9-3-
    1-8(2-4-9)11-6-5-10-7-11/
    h1-7,12H;
    CYKCUAPYWQDIKR-UHFFFAOYSA-N    		 c1cc(ccc1n2ccnc2)O; Oc1ccc(cc1)n2ccnc2;
    n2ccn(c1ccc(O)cc1)c2    		 4-(1H-IMIDAZOL-1-YL)PHENOL
    28933
    MSS    		 17 C10 H12 Mo N5 O7 P S2 InChI=1S/C10H14N5O6PS2.Mo
    .O/c11-10-14-7-4(8(16)15-
    10)12-3-6(24)5(23)2(21-9(
    3)13-7)1-20-22(17,18)19;;
    /h2-3,9,12,23-24H,1H2,(H2
    ,17,18,19)(H4,11,13,14,15
    ,16);;/q;+2;/p-2/t2-,3+,9
    -;;/m1../s1;
    BDXDYZBRBRKVRM-MRZGRPIRSA-L    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C4=C3S[Mo](=O)S4)C(=O)N1; NC1=NC2=C(
    N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4
    =C3S[Mo](=O)S4)C(=O)N1; C(C1C2=C(C3C(O1)
    NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O
    )(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4
    =C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O
    )O; O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4N
    C3C=1S[Mo](=O)SC=12    		 (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
    28934
    MST
    CHEMBL1234490
    DB08215
    ZINC000002008092    		 5 C10 H19 N5 S InChI=1S/C10H19N5S/c1-6-1
    1-7-12-8(15-10(2,3)4)14-9
    (13-7)16-5/h6H2,1-5H3,(H2
    ,11,12,13,14,15);
    IROINLKCQGIITA-UHFFFAOYSA-N    		 CCNc1nc(NC(C)(C)C)nc(SC)n1; S(c1nc(nc(n1
    )NC(C)(C)C)NCC)C; CCNc1nc(nc(n1)SC)NC(C)
    (C)C    		 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
    28935
    MSU
    ZINC000000152993    		 0 C5 H8 O4 InChI=1S/C5H8O4/c1-9-5(8)
    3-2-4(6)7/h2-3H2,1H3,(H,6
    ,7);
    JDRMYOQETPMYQX-UHFFFAOYSA-N    		 COC(=O)CCC(=O)O; COC(=O)CCC(O)=O; O=C(O)
    CCC(=O)OC    		 SUCCINIC ACID MONOMETHYL ESTER
    28936
    MSW    		 8 C13 H20 N O5 P InChI=1S/C13H20NO5P/c1-3-
    9-20(16,17)19-12(10-14-13
    (15)18-2)11-7-5-4-6-8-11/
    h4-8,12H,3,9-10H2,1-2H3,(
    H,14,15)(H,16,17)/t12-/m1
    /s1;
    LJRNVQUHAPUUFK-GFCCVEGCSA-N    		 CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1;
    CCCP(=O)(O)OC(CNC(=O)OC)c1ccccc1; CCC[P]
    (O)(=O)O[CH](CNC(=O)OC)c1ccccc1; CCC[P@]
    (=O)(O)O[C@H](CNC(=O)OC)c1ccccc1    		 [(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
    28937
    MSX
    ZINC000230505756    		 2 C7 H14 O4 S2 InChI=1S/C7H14O4S2/c1-13-
    7-6(10)5(9)4(8)3(2-12)11-
    7/h3-10,12H,2H2,1H3/t3-,4
    -,5+,6+,7-/m1/s1;
    VSIIBZKFQKUEEH-ULQPCXBYSA-N    		 OC1C(O)C(O)C(OC1SC)CS; CS[C@@H]1[C@H]([C
    @H]([C@@H]([C@H](O1)CS)O)O)O; CS[C@H]1O[
    C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O; CSC1C
    (C(C(C(O1)CS)O)O)O; CS[CH]1O[CH](CS)[CH]
    (O)[CH](O)[CH]1O    		 methyl 1,6-dithio-alpha-D-mannopyranoside;
    1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE;
    methyl 1,6-dithio-alpha-D-mannoside;
    methyl 1,6-dithio-D-mannoside;
    methyl 1,6-dithio-mannoside
    28938
    MSY
    CHEMBL2392434
    ZINC000100044408    		 1 C10 H11 N3 O3 S InChI=1S/C10H11N3O3S/c1-7
    -5-10(14)13(12-7)8-3-2-4-
    9(6-8)17(11,15)16/h2-4,6H
    ,5H2,1H3,(H2,11,15,16);
    ASVVGQURNHNITH-UHFFFAOYSA-N    		 CC1=NN(C(=O)C1)c2cccc(c2)S(=O)(=O)N; O=S
    (=O)(c1cccc(c1)N2N=C(CC2=O)C)N; CC1=NN(C
    (=O)C1)c2cccc(c2)[S](N)(=O)=O    		 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
    28939
    MSZ
    CHEMBL4458573
    ZINC000038846716    		 1 C15 H10 Cl F3 O3 InChI=1S/C15H10ClF3O3/c16
    -11-6-4-9(5-7-11)13(14(20
    )21)22-12-3-1-2-10(8-12)1
    5(17,18)19/h1-8,13H,(H,20
    ,21)/t13-/m0/s1;
    DDTQLPXXNHLBAB-ZDUSSCGKSA-N    		 c1cc(cc(c1)O[C@@H](c2ccc(cc2)Cl)C(=O)O)C
    (F)(F)F; OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)
    c2ccc(Cl)cc2; OC(=O)[C@@H](Oc1cccc(c1)C(
    F)(F)F)c2ccc(Cl)cc2; Clc1ccc(cc1)C(Oc2cc
    (ccc2)C(F)(F)F)C(=O)O; c1cc(cc(c1)OC(c2c
    cc(cc2)Cl)C(=O)O)C(F)(F)F    		 (2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
    Metaglidasen (S enantiomer)
    28940
    MT0
    ZINC000000254692    		 2 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c1-6-7-
    4-2-3-5-8(7)9(10)12-11-6/
    h2-5H,1H3;
    IEDBAGGSOLFBBH-UHFFFAOYSA-N    		 Cc1nnc(Cl)c2ccccc12; Cc1c2ccccc2c(nn1)Cl
    ; Clc2nnc(c1c2cccc1)C    		 1-CHLORO-4-METHYLPHTHALAZINE
    28941
    MT1    		 5 C20 H23 N8 O5 InChI=1S/C20H22N8O5/c1-28
    (9-11-8-23-17-15(24-11)16
    (21)26-20(22)27-17)12-4-2
    -10(3-5-12)18(31)25-13(19
    (32)33)6-7-14(29)30/h2-5,
    8,13H,6-7,9H2,1H3,(H,25,3
    1)(H,29,30)(H,32,33)(H4,2
    1,22,23,26,27)/p+1/t13-/m
    0/s1;
    FBOZXECLQNJBKD-ZDUSSCGKSA-O    		 CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3
    )C(=O)NC(CCC(=O)O)C(=O)O; CN(Cc1cnc2[nH+
    ]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O; CN(Cc1cnc2[nH+]c(N)nc(N)c
    2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
    ; O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc
    2)[nH+]c(nc3N)N)CCC(=O)O; CN(Cc1cnc2c(n1
    )c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)N[C@@H](
    CCC(=O)O)C(=O)O    		 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID;
    METHOTREXATE PROTONATED AT N1
    28942
    MT2    		 1 C7 H16 N O2 S InChI=1S/C7H15NO2S/c1-3-1
    1(2)5-4-6(8)7(9)10/h6H,3-
    5,8H2,1-2H3/p+1/t6-,11+/m
    0/s1;
    CHUUUZMZGJUUGS-UPONEAKYSA-O    		 CC[S+](C)CCC(C(=O)O)N; CC[S+](C)CC[CH](N
    )C(O)=O; CC[S@@+](C)CC[C@H](N)C(O)=O; O=
    C(O)C(N)CC[S+](C)CC; CC[S@@+](C)CC[C@@H]
    (C(=O)O)N    		 [(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium;
    S-ethyl-L-Methionine
    28943
    MT3
    CHEMBL461648
    ZINC000020149020    		 2 C29 H24 F N3 O4 InChI=1S/C29H24FN3O4/c1-3
    3-28(13-18-7-5-4-6-8-18)3
    2-17-21(29(33)34)19-9-10-
    25(22(30)14-19)37-24-11-1
    2-31-23-16-27(36-3)26(35-
    2)15-20(23)24/h4-12,14-17
    H,13H2,1-3H3;
    IKPJWGNTDNCFPS-UHFFFAOYSA-N    		 Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C
    (N(C3=O)C)Cc4ccccc4)c5; CN1C(=NC=C(C1=O)
    c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5
    ccccc5; COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(
    Cc5ccccc5)N(C)C4=O)c2cc1OC    		 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
    28944
    MT4
    CHEMBL461831
    ZINC000033969099    		 2 C28 H22 F2 N4 O4 InChI=1S/C28H22F2N4O4/c1-
    34-27(35)20(15-32-28(34)3
    3-18-7-5-17(29)6-8-18)16-
    4-9-24(21(30)12-16)38-23-
    10-11-31-22-14-26(37-3)25
    (36-2)13-19(22)23/h4-15H,
    1-3H3,(H,32,33);
    DUTNABYDBFVZOA-UHFFFAOYSA-N    		 Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C
    (Nc3ccc(F)cc3)N(C4=O)C)c5; COc1cc2nccc(O
    c3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O
    )c2cc1OC; CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c
    3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC    		 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
    28945
    MT5    		 2 C15 H30 N3 O4 InChI=1S/C15H29N3O4/c1-2-
    3-4-5-6-7-8-16-15-17-9-10
    -11(19)12(20)13(21)14(22)
    18(10)15/h10-14,19-22H,2-
    9H2,1H3,(H,16,17)/p+1/t10
    -,11-,12+,13-,14-/m1/s1;
    DGGJYTDCPYQDLL-RKQHYHRCSA-O    		 CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O; C
    CCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H
    ]([C@H]([C@@H]2O)O)O)O; CCCCCCCC[NH+]=C1
    NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H
    ](O)N12; CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[
    CH](O)[CH](O)[CH](O)N12; OC2C1N(C(/NC1)=
    [NH+]\CCCCCCCC)C(O)C(O)C2O    		 N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM
    28946
    MT6
    ZINC000263620866    		 3 C15 H11 N O4 InChI=1S/C15H11NO4/c1-19-
    15(18)10-4-2-3-9(7-10)13-
    8-11-12(20-13)5-6-16-14(1
    1)17/h2-8H,1H3,(H,16,17);
    OVTGPKXYLOQTEQ-UHFFFAOYSA-N    		 c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC; COC
    (=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2; COC(=O
    )c1cccc(c1)c2cc3c(o2)C=CNC3=O    		 methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
    28947
    MT7    		 0 C42 H72 O36 InChI=1S/C42H72O36/c43-1-
    8-15(50)16(51)24(59)37(67
    -8)74-31-10(3-45)69-39(26
    (61)18(31)53)76-33-12(5-4
    7)71-41(28(63)20(33)55)78
    -35-14(7-49)72-42(29(64)2
    2(35)57)77-34-13(6-48)70-
    40(27(62)21(34)56)75-32-1
    1(4-46)68-38(25(60)19(32)
    54)73-30-9(2-44)66-36(65)
    23(58)17(30)52/h8-65H,1-7
    H2/t8-,9-,10-,11-,12-,13-
    ,14-,15-,16+,17-,18-,19-,
    20-,21-,22-,23-,24-,25-,2
    6-,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-/m1/s1;
    BNABBHGYYMZMOA-CAYDELFDSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](
    O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH]
    (O)[CH](O)O[CH]7CO)[CH](O)[CH](O)[CH]1O;
    C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C
    @@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@
    @H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@
    H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H
    ]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]
    7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)C
    O)CO)CO)CO)O)O)O)O; OC[C@H]1O[C@H](O[C@H
    ]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@
    H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C
    @H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[
    C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O
    [C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)
    O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7
    CO)[C@H](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(
    C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4
    C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C
    6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO
    )O)O)O)O; OC7C(O)C(O)C(OC7OC1C(O)C(O)C(O
    C1CO)OC2C(O)C(O)C(OC2CO)OC6C(OC(OC5C(OC(
    OC4C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC4CO)
    C(O)C5O)CO)C(O)C6O)CO)CO    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
    28948
    MT8
    ZINC000004975480    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-13(
    16)7-8-14-11(15)6-5-9-3-2
    -4-10(13)12(9)14/h2-4,16H
    ,5-8H2,1H3/t13-/m1/s1;
    FHMNDLFMEHZYLO-CYBMUJFWSA-N    		 C[C@]1(CCN2c3c1cccc3CCC2=O)O; C[C@@]1(O)
    CCN2C(=O)CCc3cccc1c23; O=C3N2c1c(cccc1C(
    O)(CC2)C)CC3; C[C]1(O)CCN2C(=O)CCc3cccc1
    c23; CC1(CCN2c3c1cccc3CCC2=O)O    		 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
    28949
    MT9
    CHEMBL489347
    ZINC000008436988    		 0 C25 H43 N O7 InChI=1S/C25H43NO7/c1-9-2
    0-25(6,30)11-10-19(27)14(
    2)12-15(3)22(17(5)23(29)3
    2-20)33-24-21(28)18(26(7)
    8)13-16(4)31-24/h10-11,14
    -18,20-22,24,28,30H,9,12-
    13H2,1-8H3/b11-10+/t14-,1
    5+,16-,17-,18+,20-,21-,22
    +,24+,25+/m1/s1;
    HUKYPYXOBINMND-HYUJHOPRSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C
    @H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C
    @@H](C)C(=O)/C=C/[C@]1(C)O; CC[CH]1OC(=O
    )[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)
    N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O; O
    =C2OC(CC)C(O)(C=CC(=O)C(C)CC(C(OC1OC(CC(
    N(C)C)C1O)C)C2C)C)C; CCC1C(C=CC(=O)C(CC(
    C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C
    )(C)O; CC[C@@H]1[C@@](\C=C\C(=O)[C@@H](C
    [C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@
    @H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O    		 (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    methymycin
    28950
    MTA
    CHEMBL277041
    DB02282
    ZINC000004228245    		 226 C11 H15 N5 O3 S InChI=1S/C11H15N5O3S/c1-2
    0-2-5-7(17)8(18)11(19-5)1
    6-4-15-6-9(12)13-3-14-10(
    6)16/h3-5,7-8,11,17-18H,2
    H2,1H3,(H2,12,13,14)/t5-,
    7-,8-,11-/m1/s1;
    WUUGFSXJNOTRMR-IOSLPCCCSA-N    		 CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CSC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N;
    CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23; CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O    		 5'-DEOXY-5'-METHYLTHIOADENOSINE
    28951
    MTB
    DB08216
    ZINC000038187964    		 2 C17 H18 N2 O3 InChI=1S/C17H18N2O3/c1-17
    (2,3)13-10-11(8-9-15(13)2
    0)18-19-14-7-5-4-6-12(14)
    16(21)22/h4-10,20H,1-3H3,
    (H,21,22)/b19-18+;
    RLAQYNIYEMUFPA-VHEBQXMUSA-N    		 CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(=O)O; CC
    (C)(C)c1cc(ccc1O)/N=N/c2ccccc2C(=O)O; CC
    (C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O; O=C(
    O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C    		 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    28952
    MTC    		 1 C18 H17 N O4 S3 InChI=1S/C18H17NO4S3/c1-2
    3-17(21)19-16-13-8-6-4-3-
    5-7-10-18(22,12-15(16)20)
    14(13)9-11-25-26-24-2/h3,
    5,9,22H,8,11-12H2,1-2H3,(
    H,19,21)/b5-3-,14-9+/t18-
    /m0/s1;
    PNQXYYVQKWQRKL-LUWMVQLVSA-N    		 COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\
    C2=C\CSSSC; COC(=O)NC1=C2CC#CC=CC#C[C](O
    )(CC1=O)C2=CCSSSC; COC(=O)NC1=C\2CC#C\C=
    C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O; COC(=O)
    NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O; O=
    C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)
    CC2=O    		 [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER
    28953
    MTD
    DB01918    		 2 C3 H5 O2 Te InChI=1S/C3H6O2Te/c1-6-2-
    3(4)5/h2H2,1H3,(H,4,5)/p-
    1;
    OKJWQADPGUWQAJ-UHFFFAOYSA-M    		 C[Te]CC([O-])=O; [O-]C(=O)C[Te]C; C[Te]C
    C(=O)[O-]    		 [METHYLTELLURO]ACETATE
    28954
    MTE    		 0 C10 H14 N5 O6 P S2 InChI=1S/C10H14N5O6PS2/c1
    1-10-14-7-4(8(16)15-10)12
    -3-6(24)5(23)2(21-9(3)13-
    7)1-20-22(17,18)19/h2-3,9
    ,12,23-24H,1H2,(H2,17,18,
    19)(H4,11,13,14,15,16)/t2
    -,3+,9-/m1/s1;
    HPEUEJRPDGMIMY-IFQPEPLCSA-N    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C(=C3S)S)C(=O)N1; O=P(O)(O)OCC2OC3NC
    =1N=C(NC(=O)C=1NC3C(S)=C2S)N; C(C1C(=C(C
    2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(
    O)O; C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C
    (N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O; NC1=NC
    2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=
    O)C(=C3S)S)C(=O)N1    		 PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER
    28955
    MTF    		 0 C2 H5 N S InChI=1S/C2H5NS/c1-3-2-4/
    h2H,1H3,(H,3,4);
    YGQNFDNQDVKVAW-UHFFFAOYSA-N    		 CNC=S; S=CNC N-METHYLTHIOFORMAMIDE
    28956
    MTG
    DB03517    		 10 C3 H5 O2 S InChI=1S/C3H6O2S/c1-6-2-3
    (4)5/h2H2,1H3,(H,4,5)/p-1;
    HGTBAIVLETUVCG-UHFFFAOYSA-M    		 CSCC(=O)[O-]; [O-]C(=O)CSC; CSCC([O-])=O [METHYLTHIO]ACETATE
    28957
    MTH
    CHEMBL551561
    DB02933
    ZINC000005141416    		 6 C12 H16 N4 O3 S InChI=1S/C12H16N4O3S/c1-2
    0-4-7-8(17)9(18)12(19-7)1
    6-3-2-6-10(13)14-5-15-11(
    6)16/h2-3,5,7-9,12,17-18H
    ,4H2,1H3,(H2,13,14,15)/t7
    -,8-,9-,12-/m1/s1;
    WBPLMFVTQMIPLW-MFYTUXHUSA-N    		 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2
    ncnc3N)O)O; CSC[CH]1O[CH]([CH](O)[CH]1O)
    n2ccc3c(N)ncnc23; CSC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2ccc3c(N)ncnc23; S(C)CC3OC(n
    2ccc1c(ncnc12)N)C(O)C3O; CSCC1C(C(C(O1)n
    2ccc3c2ncnc3N)O)O    		 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
    28958
    MTI
    DB03881    		 9 C12 H17 N4 O3 S InChI=1S/C12H16N4O3S/c1-2
    0-3-6-10(17)11(18)8(16-6)
    5-2-13-9-7(5)14-4-15-12(9
    )19/h2,4,6,8,10-11,13,16-
    18H,3H2,1H3,(H,14,15,19)/
    p+1/t6-,8+,10-,11+/m1/s1;
    CEGIKIXYDFDYDN-RXDXJJGDSA-O    		 CSCC1C(C(C([NH2+]1)c2c[nH]c3c2N=CNC3=O)O
    )O; O=C1c2c(N=CN1)c(cn2)C3[NH2+]C(CSC)C(
    O)C3O; CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2
    +]1)c2c[nH]c3c2N=CNC3=O)O)O; CSC[C@H]1[N
    H2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O
    )NC=Nc23; CSC[CH]1[NH2+][CH]([CH](O)[CH]
    1O)c2c[nH]c3C(=O)NC=Nc23    		 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM;
    (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL;
    MT-IMMUCILLIN-H;
    MT-IMMH
    28959
    MTJ
    ZINC000002391141    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-12-
    10(11(13)14)7-8-3-5-9(15-
    2)6-4-8/h3-6,10,12H,7H2,1
    -2H3,(H,13,14)/t10-/m0/s1;
    QESMMBKGCOSBNL-JTQLQIEISA-N    		 CN[CH](Cc1ccc(OC)cc1)C(O)=O; CN[C@@H](Cc
    1ccc(OC)cc1)C(O)=O; O=C(O)C(NC)Cc1ccc(OC
    )cc1; CNC(Cc1ccc(cc1)OC)C(=O)O; CN[C@@H]
    (Cc1ccc(cc1)OC)C(=O)O    		 N,O-DIMETHYL-L-TYROSINE
    28960
    MTK
    CHEMBL787
    DB00471
    ZINC000003831151    		 1 C35 H36 Cl N O3 S InChI=1S/C35H36ClNO3S/c1-
    34(2,40)30-9-4-3-7-25(30)
    13-17-32(41-23-35(18-19-3
    5)22-33(38)39)27-8-5-6-24
    (20-27)10-15-29-16-12-26-
    11-14-28(36)21-31(26)37-2
    9/h3-12,14-16,20-21,32,40
    H,13,17-19,22-23H2,1-2H3,
    (H,38,39)/b15-10+/t32-/m1
    /s1;
    UCHDWCPVSPXUMX-TZIWLTJVSA-N    		 CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=
    O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3; CC(
    C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc
    4n3)Cl)SCC5(CC5)CC(=O)O)O; CC(C)(c1ccccc
    1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)
    Cl)SCC5(CC5)CC(=O)O)O; CC(C)(O)c1ccccc1C
    C[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5c
    cc(Cl)cc5n4)c3    		 MONTELUKAST;
    2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl] cyclopropyl]ethanoic acid
    28961
    MTL
    CHEMBL689
    DB00742
    ZINC000002041302    		 28 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4-,5-,6-/m1/s
    1;
    FBPFZTCFMRRESA-KVTDHHQDSA-N    		 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O
    ; OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO    		 D-MANNITOL
    28962
    MTM
    DB02158    		 11 C12 H19 N5 O2 S InChI=1S/C12H19N5O2S/c1-2
    0-3-6-10(18)11(19)8(17-6)
    5-2-14-9-7(5)15-4-16-12(9
    )13/h2,4,6,8,10-12,14,17-
    19H,3,13H2,1H3,(H,15,16)/
    t6-,8+,10-,11+,12?/m1/s1;
    YLCQGEBEQIBOOJ-BOFBLULFSA-N    		 CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]
    c3[C@H](N)NC=Nc23; CSC[CH]1N[CH]([CH](O)
    [CH]1O)c2c[nH]c3[CH](N)NC=Nc23; CSC[C@@H
    ]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC
    3N)O)O; CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N
    )O)O; OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC    		 (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL;
    (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
    28963
    MTN
    DB08217
    ZINC000002569540    		 65 C10 H18 N O3 S2 InChI=1S/C10H19NO3S2/c1-9
    (2)6-8(7-15-16(5,13)14)10
    (3,4)11(9)12/h6,12H,7H2,1
    -5H3;
    MXZPGYFBZHBAQM-UHFFFAOYSA-N    		 CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]; C
    C1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C; ON1C
    (C=C(CSS(=O)(=O)C)C1(C)C)(C)C    		 S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
    MTSL
    28964
    MTO    		 0 H2 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O BOUND WATER
    28965
    MTP
    CHEMBL388931
    DB02896
    ZINC000000519128    		 10 C11 H14 N4 O4 S InChI=1S/C11H14N4O4S/c1-2
    0-10-6-9(12-3-13-10)15(4-
    14-6)11-8(18)7(17)5(2-16)
    19-11/h3-5,7-8,11,16-18H,
    2H2,1H3/t5-,7-,8-,11-/m1/
    s1;
    ZDRFDHHANOYUTE-IOSLPCCCSA-N    		 CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[C
    H]3O; n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
    ; CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O; CSc1c2c(ncn1)n(cn2)C3C
    (C(C(O3)CO)O)O; CSc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O    		 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
    9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
    28966
    MTQ    		 6 C10 H8 Mo N5 O8 P S2 InChI=1S/C10H10N5O6PS2.Mo
    .2O/c11-10-14-7-4(8(16)15
    -10)12-3-6(24)5(23)2(21-9
    (3)13-7)1-20-22(17,18)19;
    ;;/h9,23-24H,1H2,(H2,17,1
    8,19)(H3,11,13,14,15,16);
    ;;/q;+2;;/p-2/t9-;;;/m1..
    ./s1;
    IXNYCVJPVGNGQC-NRYJBHHQSA-L    		 C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S
    [Mo](=O)(=O)S2)OP(=O)(O)O; O=C2N=C(N=C3N
    C4OC(=C1S[Mo](=O)(=O)SC1=C4N=C23)COP(=O)
    (O)O)N; C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC
    (=O)C4=N3)N)S[Mo](=O)(=O)S2)OP(=O)(O)O;
    NC1=NC(=O)C2=NC3=C4S[Mo](=O)(=O)SC4=C(CO
    [P](O)(O)=O)O[C@H]3NC2=N1; NC1=NC(=O)C2=
    NC3=C4S[Mo](=O)(=O)SC4=C(CO[P](O)(O)=O)O
    [CH]3NC2=N1    		 (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI)
    28967
    MTR
    DB04060
    ZINC000012504117    		 0 C11 H16 N O7 P InChI=1S/C11H16NO7P/c1-6-
    2-7(4-12-11(6)14)9-3-8(13
    )10(19-9)5-18-20(15,16)17
    /h2,4,8-10,13H,3,5H2,1H3,
    (H,12,14)(H2,15,16,17)/t8
    -,9+,10+/m0/s1;
    MUWYCJQCZPFLFI-IVZWLZJFSA-N    		 CC1=CC(=CNC1=O)[CH]2C[CH](O)[CH](CO[P](O
    )(O)=O)O2; CC1=CC(=CNC1=O)C2CC(C(O2)COP(
    =O)(O)O)O; CC1=CC(=CNC1=O)[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; O=P(OCC2OC(C=1C=
    C(C(=O)NC=1)C)CC2O)(O)O; CC1=CC(=CNC1=O)
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2    		 (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-RIBOFURANOSE-5-MONOPHOSPHATE
    28968
    MTS
    CHEMBL273822
    DB04081
    ZINC000003870400    		 1 C9 H14 N2 O4 S3 InChI=1S/C9H14N2O4S3/c1-5
    -3-7(11-2)6-4-8(18(10,14)
    15)16-9(6)17(5,12)13/h4-5
    ,7,11H,3H2,1-2H3,(H2,10,1
    4,15)/t5-,7-/m0/s1;
    PYXFWOIZPYXNRU-FSPLSTOPSA-N    		 O=S(=O)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N;
    CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](
    N)(=O)=O; CN[C@H]1C[C@H](C)[S](=O)(=O)c2
    sc(cc12)[S](N)(=O)=O; C[C@H]1C[C@@H](c2c
    c(sc2S1(=O)=O)S(=O)(=O)N)NC; CC1CC(c2cc(
    sc2S1(=O)=O)S(=O)(=O)N)NC    		 (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
    28969
    MTT    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    5-9(29)10(30)15(35)22(40-
    5)44-19-7(3-27)42-24(17(3
    7)12(19)32)45-20-8(4-28)4
    1-23(16(36)13(20)33)43-18
    -6(2-26)39-21(38)14(34)11
    (18)31/h5-38H,1-4H2/t5-,6
    -,7-,8-,9-,10+,11-,12-,13
    -,14-,15-,16-,17-,18-,19-
    ,20-,21+,22-,23-,24-/m1/s
    1;
    LUEWUZLMQUOBSB-ZLBHSGTGSA-N    		 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O
    [C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)
    CO)CO)CO)O)O)O)O; OC[C@H]1O[C@H](O[C@H]2
    [C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]
    3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H
    ]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[
    C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O
    [CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[
    CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)
    [CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH
    ]1O    		 MALTOTETRAOSE
    28970
    MTU
    ZINC000058650394    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-12-1-4-8(14-10)15(3-13
    -4)9-7(17)6(16)5(22-9)2-2
    1-23(18,19)20/h1,3,5-7,9,
    16-17H,2H2,(H2,11,12,14)(
    H2,18,19,20)/t5-,6-,7-,9-
    /m1/s1;
    ZBZOSANSUPOJNF-JXOAFFINSA-N    		 O=P(O)(O)OCC3OC(n2cnc1cnc(nc12)N)C(O)C3O
    ; c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O; Nc1ncc2ncn([
    C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]3O)c2n1; Nc1ncc2ncn([CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O)c2n1; c1c2c(nc(n1)N)
    n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O    		 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE
    28971
    MTV    		 3 C10 H9 Mo N5 O8 P S2 InChI=1S/C10H10N5O6PS2.Mo
    .H2O.O/c11-10-14-7-4(8(16
    )15-10)12-3-6(24)5(23)2(2
    1-9(3)13-7)1-20-22(17,18)
    19;;;/h9,23-24H,1H2,(H2,1
    7,18,19)(H3,11,13,14,15,1
    6);;1H2;/q;+2;;/p-3/t9-;;
    ;/m1.../s1;
    LHAIYTXZRHTNKS-NRYJBHHQSA-K    		 C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N
    3)N)S[Mo@-](=O)(S2)O)OP(=O)(O)O; NC1=NC(
    =O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(
    O)=O)O[CH]3NC2=N1; NC1=NC(=O)C2=NC3=C4S[
    Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC
    2=N1; O=C2N=C(N=C3NC4OC(=C1S[Mo-](=O)(SC
    1=C4N=C23)O)COP(=O)(O)O)N; C(C1=C2C(=C3C
    (O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo-](=O)(S2)
    O)OP(=O)(O)O    		 (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)
    28972
    MTW
    DB08218
    ZINC000103550302    		 3 C19 H15 N7 O2 InChI=1S/C19H15N7O2/c27-2
    6(28)17-6-2-5-16(10-17)23
    -19-21-8-7-18(24-19)15-4-
    1-3-14(9-15)11-25-13-20-1
    2-22-25/h1-6,8-10,12-13H,
    7,11H2/b23-19-;
    PLQVWKCQWFFUFJ-NMWGTECJSA-N    		 [O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(
    ccc2)Cn3ncnc3)c4; c1cc(cc(c1)C2=N/C(=N\c
    3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4; c
    1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-]
    )N=CC2)Cn4cncn4; [O-][N+](=O)c1cccc(c1)N
    =C2N=CCC(=N2)c3cccc(Cn4cncn4)c3    		 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
    28973
    MTX
    CHEMBL34259
    DB00563
    ZINC000001529323    		 214 C20 H22 N8 O5 InChI=1S/C20H22N8O5/c1-28
    (9-11-8-23-17-15(24-11)16
    (21)26-20(22)27-17)12-4-2
    -10(3-5-12)18(31)25-13(19
    (32)33)6-7-14(29)30/h2-5,
    8,13H,6-7,9H2,1H3,(H,25,3
    1)(H,29,30)(H,32,33)(H4,2
    1,22,23,26,27)/t13-/m0/s1;
    FBOZXECLQNJBKD-ZDUSSCGKSA-N    		 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)
    N[CH](CCC(O)=O)C(O)=O; CN(Cc1cnc2nc(N)nc
    (N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)
    C(O)=O; CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc
    (cc3)C(=O)NC(CCC(=O)O)C(=O)O; O=C(O)C(NC
    (=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)
    CCC(=O)O; CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3c
    cc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O    		 METHOTREXATE
    28974
    MTY
    CHEMBL1232501
    DB03552
    ZINC000000392006    		 3 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(9
    (12)13)5-6-2-1-3-7(11)4-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m0/s1;
    JZKXXXDKRQWDET-QMMMGPOBSA-N    		 N[CH](Cc1cccc(O)c1)C(O)=O; c1cc(cc(c1)O)
    C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1cc(O)ccc1
    ; c1cc(cc(c1)O)CC(C(=O)O)N; N[C@@H](Cc1c
    ccc(O)c1)C(O)=O    		 META-TYROSINE
    28975
    MTZ
    DB08219
    ZINC000103550310    		 2 C18 H20 N6 O S InChI=1S/C18H20N6OS/c1-12
    -16(26-17(19)21-12)15-6-7
    -20-18(23-15)22-13-2-4-14
    (5-3-13)24-8-10-25-11-9-2
    4/h2-5,7H,6,8-11H2,1H3,(H
    2,19,21)/b22-18-;
    RPSZSAKYXPWBRR-PYCFMQQDSA-N    		 N\2=C(c1sc(nc1C)N)CC=NC/2=N\c4ccc(N3CCOC
    C3)cc4; Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N
    4CCOCC4)N=CC2; Cc1nc(N)sc1C2=NC(N=CC2)=N
    c3ccc(cc3)N4CCOCC4    		 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
    28976
    MU0
    CHEMBL245221
    ZINC000024909912    		 2 C37 H45 N5 O6 InChI=1S/C37H45N5O6/c1-25
    (2)33(41-20-12-19-38-36(4
    1)46)35(45)39-28(21-26-13
    -6-3-7-14-26)23-31(43)30(
    22-27-15-8-4-9-16-27)40-3
    4(44)32-24-42(37(47)48-32
    )29-17-10-5-11-18-29/h3-1
    1,13-18,25,28,30-33,43H,1
    2,19-24H2,1-2H3,(H,38,46)
    (H,39,45)(H,40,44)/t28-,3
    0-,31-,32-,33-/m0/s1;
    YTEURAFEAFHROU-FLIXOAOSSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)
    NC(=O)C3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O
    ; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C
    @@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=
    O)O3)c4ccccc4)O)N5CCCNC5=O; CC(C)[CH](N1
    CCCNC1=O)C(=O)N[CH](C[CH](O)[CH](Cc2cccc
    c2)NC(=O)[CH]3CN(C(=O)O3)c4ccccc4)Cc5ccc
    cc5; O=C5OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(
    =O)C(N2C(=O)NCCC2)C(C)C)Cc3ccccc3)CN5c4c
    cccc4; CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H]
    (C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3C
    N(C(=O)O3)c4ccccc4)Cc5ccccc5    		 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    28977
    MU1
    CHEMBL388901
    ZINC000024909856    		 2 C37 H44 N4 O7 InChI=1S/C37H44N4O7/c1-23
    (2)34(38-25(4)43)36(46)39
    -29(18-26-12-7-5-8-13-26)
    21-32(44)31(19-27-14-9-6-
    10-15-27)40-35(45)33-22-4
    1(37(47)48-33)30-17-11-16
    -28(20-30)24(3)42/h5-17,2
    0,23,29,31-34,44H,18-19,2
    1-22H2,1-4H3,(H,38,43)(H,
    39,46)(H,40,45)/t29-,31-,
    32-,33-,34-/m0/s1;
    CZPLKLADANMGQQ-JUZBSFEJSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@
    H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)
    O3)c4cccc(c4)C(=O)C)O)NC(=O)C; O=C4OC(C(
    =O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)C)C
    (C)C)Cc2ccccc2)CN4c3cccc(C(=O)C)c3; CC(C
    )[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H
    ](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cc
    cc(c3)C(C)=O)Cc4ccccc4; CC(C)C(C(=O)NC(C
    c1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)
    O3)c4cccc(c4)C(=O)C)O)NC(=O)C; CC(C)[CH]
    (NC(C)=O)C(=O)N[CH](C[CH](O)[CH](Cc1cccc
    c1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=
    O)Cc4ccccc4    		 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE
    28978
    MU2    		 0 C19 H32 N4 O11 InChI=1S/C19H32N4O11/c1-7
    (16(28)23-10(18(30)31)4-5
    -12(20)26)21-17(29)8(2)33
    -15-13(22-9(3)25)19(32)34
    -11(6-24)14(15)27/h7-8,10
    -11,13-15,19,24,27,32H,4-
    6H2,1-3H3,(H2,20,26)(H,21
    ,29)(H,22,25)(H,23,28)(H,
    30,31)/t7-,8+,10+,11+,13+
    ,14+,15+,19-/m0/s1;
    SNTUQIQTAZQYIG-PUFOHHGRSA-N    		 CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)OC1
    C(C(OC(C1O)CO)O)NC(=O)C; O=C(O)C(NC(=O)C
    (NC(=O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)
    CCC(=O)N; C[CH](NC(=O)[CH](C)O[CH]1[CH](
    O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH
    ](CCC(N)=O)C(O)=O; C[C@H](NC(=O)[C@@H](C
    )O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H
    ]1NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(O)=O; C
    [C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)O)NC(=O
    )[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C
    @H]1O)CO)O)NC(=O)C    		 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE
    28979
    MU3    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c20-1
    4(17-15-18-16-9-19(15)10-
    5-6-10)12-7-8-21-13-4-2-1
    -3-11(12)13/h1-4,9-10,12H
    ,5-8H2,(H,17,18,20)/t12-/
    m1/s1;
    BMUGFKLSYMKHTP-GFCCVEGCSA-N    		 O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34; c
    1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
    ; O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21; O=C(
    Nc1nncn1C2CC2)[CH]3CCOc4ccccc34; c1ccc2c
    (c1)C(CCO2)C(=O)Nc3nncn3C4CC4    		 (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    28980
    MU4    		 2 C27 H54 N3 O8 P InChI=1S/C27H54N3O8P/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-23(31)28-20-21-
    29-24(32)18-19-30-26(34)2
    5(33)27(2,3)22-38-39(35,3
    6)37/h25,33H,4-22H2,1-3H3
    ,(H,28,31)(H,29,32)(H,30,
    34)(H2,35,36,37)/t25-/m0/
    s1;
    KCTLTWRYJGTZMN-VWLOTQADSA-N    		 CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH
    ](O)C(C)(C)CO[P](O)(O)=O; CCCCCCCCCCCCCC
    CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
    [P](O)(O)=O; CCCCCCCCCCCCCCCC(=O)NCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; O
    P(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCC
    CCCCCCC)=O)C)(=O)O; CCCCCCCCCCCCCCCC(=O)
    NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O    		 N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    28981
    MU5    		 2 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c26-1
    9(23-16-12-14-6-2-3-7-15(
    14)13-16)17-18(22-9-8-21-
    17)24-20(27)25-10-4-1-5-1
    1-25/h2-3,6-9,16H,1,4-5,1
    0-13H2,(H,23,26)(H,22,24,
    27);
    AOICKOCLMIPLFS-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCCCC4; O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C
    2)N4CCCCC4    		 ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
    28982
    MU6
    CHEMBL3360549
    ZINC000000337821    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,3(
    6)7)4(8)9/h1-2H3,(H,6,7)(
    H,8,9);
    OREAFAJWWJHCOT-UHFFFAOYSA-N    		 CC(C)(C(O)=O)C(O)=O; O=C(O)C(C)(C)C(=O)O
    ; CC(C)(C(=O)O)C(=O)O    		 dimethylpropanedioic acid
    28983
    MU7
    ZINC000009428197    		 1 C20 H19 I N2 O4 InChI=1S/C20H19IN2O4/c1-2
    6-16-7-8-17(27-2)18-14(16
    )11-12(19(24)23-18)9-10-2
    2-20(25)13-5-3-4-6-15(13)
    21/h3-8,11H,9-10H2,1-2H3,
    (H,22,25)(H,23,24);
    RJARQBKOBDUFBP-UHFFFAOYSA-N    		 COc1ccc(c2c1C=C(C(=O)N2)CCNC(=O)c3ccccc3
    I)OC; COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I
    )C(=O)Nc12; Ic1ccccc1C(NCCC3=Cc2c(ccc(c2
    NC3=O)OC)OC)=O    		 N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide
    28984
    MU8    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c27
    -19-7-4-8-20(13-19)29-25(
    31)23-11-18(16-5-2-1-3-6-
    16)14-30(23)26(32)17-9-10
    -21-22(28)15-33-24(21)12-
    17/h1-10,12-13,18,22-23H,
    11,14-15,28H2,(H,29,31)/t
    18-,22+,23-/m0/s1;
    WXCDYJQWHUGJRV-NMNUPHIUSA-N    		 c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c
    (c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl; N[C@@H
    ]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O
    )Nc4cccc(Cl)c4)c5ccccc5; N[CH]1COc2cc(cc
    c12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c
    4)c5ccccc5; c1ccc(cc1)C2CC(N(C2)C(=O)c3c
    cc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl    		 (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
    28985
    MU9    		 1 C21 H27 Cl2 F2 N3 O2 InChI=1S/C21H27Cl2F2N3O2/
    c22-13-18(29)26-14-15-5-1
    1-28(12-6-15)19(30)20(7-9
    -21(24,25)10-8-20)27-17-3
    -1-16(23)2-4-17/h1-4,15,2
    7H,5-14H2,(H,26,29);
    AOPFDRODIHTGFS-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3
    )CNC(=O)CCl)Cl; FC1(F)CCC(CC1)(Nc2ccc(Cl
    )cc2)C(=O)N3CCC(CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    28986
    MUA
    CHEMBL34921
    DB03293
    ZINC000002584391    		 13 C6 H6 N4 O3 InChI=1S/C6H6N4O3/c1-10-3
    -2(7-6(10)13)4(11)9-5(12)
    8-3/h1H3,(H,7,13)(H2,8,9,
    11,12);
    XJEJWDFDVPDMAS-UHFFFAOYSA-N    		 CN1C2=C(C(=O)NC(=O)N2)NC1=O; CN1C(=O)NC2
    =C1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1)N(C(=O
    )N2)C    		 9-METHYL URIC ACID
    28987
    MUB
    CHEMBL1234516
    ZINC000003861769    		 14 C11 H19 N O8 InChI=1S/C11H19NO8/c1-4(1
    0(16)17)19-9-7(12-5(2)14)
    11(18)20-6(3-13)8(9)15/h4
    ,6-9,11,13,15,18H,3H2,1-2
    H3,(H,12,14)(H,16,17)/t4-
    ,6-,7-,8-,9-,11+/m1/s1;
    MNLRQHMNZILYPY-MDMHTWEWSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1
    NC(C)=O)C(O)=O; O=C(O)C(OC1C(O)C(OC(O)C1
    NC(=O)C)CO)C; CC(C(=O)O)OC1C(C(OC(C1O)CO
    )O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O)[C@@H
    ](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O; C[C
    @H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([
    C@H]1O)CO)O)NC(=O)C    		 N-acetyl-alpha-muramic acid;
    N-acetyl-muramic acid;
    N-ACETYLMURAMIC ACID
    28988
    MUC    		 10 C6 H6 O4 InChI=1S/C6H6O4/c7-5(8)3-
    4-1-2-6(9)10-4/h1-2,4H,3H
    2,(H,7,8)/t4-/m1/s1;
    HPEKPJGPWNSAAV-SCSAIBSYSA-N    		 C1=CC(=O)OC1CC(=O)O; C1=CC(=O)O[C@H]1CC(
    =O)O; OC(=O)C[C@@H]1OC(=O)C=C1; O=C(O)CC
    1OC(=O)C=C1; OC(=O)C[CH]1OC(=O)C=C1    		 [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
    muconolactone
    28989
    MUD
    ZINC000039112200    		 1 C10 H16 N2 O7 S InChI=1S/C10H16N2O7S/c1-2
    0-4-6(9(17)18)12-10(19)11
    -5(8(15)16)2-3-7(13)14/h5
    -6H,2-4H2,1H3,(H,13,14)(H
    ,15,16)(H,17,18)(H2,11,12
    ,19)/t5-,6-/m0/s1;
    AUSWZMPQDDVDBG-WDSKDSINSA-N    		 CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O; CS
    C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(
    =O)O; O=C(O)C(NC(=O)NC(C(=O)O)CCC(=O)O)C
    SC; CSC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)
    C(O)=O; CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)
    C(O)=O)C(O)=O    		 N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid
    28990
    MUE
    CHEMBL1427894
    ZINC000000406428    		 5 C10 H9 N O2 S InChI=1S/C10H9NO2S/c11-14
    (12,13)10-6-5-8-3-1-2-4-9
    (8)7-10/h1-7H,(H2,11,12,1
    3);
    SWBLLSQMOMPTMC-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc2ccccc2c1; c1ccc2cc(ccc
    2c1)S(=O)(=O)N    		 naphthalene-2-sulfonamide
    28991
    MUF
    DB08220
    ZINC000003803450    		 2 C27 H32 O4 InChI=1S/C27H32O4/c1-26-1
    3-11-17(25(30)31)15-18(26
    )5-8-20-21-9-10-23(27(21,
    2)14-12-22(20)26)24(29)16
    -3-6-19(28)7-4-16/h3-7,15
    ,20-23,28H,8-14H2,1-2H3,(
    H,30,31)/t20-,21-,22-,23+
    ,26-,27-/m0/s1;
    RPNNXCYIESWDSC-JRZBRKEGSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C
    )C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5
    ; O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O
    )cc1)CCC23)C)C4(C)CC5; CC12CCC3C(C1CCC2C
    (=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C
    ; C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C
    (=O)c4ccc(cc4)O)CC=C5[C@@]3(CCC(=C5)C(=O
    )O)C; C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34
    C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5    		 (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
    28992
    MUG
    DB02639
    ZINC000004282201    		 4 C16 H18 O8 InChI=1S/C16H18O8/c1-7-4-
    12(18)23-10-5-8(2-3-9(7)1
    0)22-16-15(21)14(20)13(19
    )11(6-17)24-16/h2-5,11,13
    -17,19-21H,6H2,1H3/t11-,1
    3-,14+,15-,16+/m1/s1;
    YUDPTGPSBJVHCN-JZYAIQKZSA-N    		 CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[C
    H](O)[CH]3O)ccc12; O=C2Oc3cc(OC1OC(C(O)C
    (O)C1O)CO)ccc3C(=C2)C; CC1=CC(=O)Oc2cc(O
    [C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
    )ccc12; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C
    (O3)CO)O)O)O; CC1=CC(=O)Oc2c1ccc(c2)O[C@
    @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)
    O    		 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
    28993
    MUH
    CHEMBL245549
    DB08221
    ZINC000008582034    		 1 C24 H18 F3 N5 O InChI=1S/C24H18F3N5O/c1-1
    5-7-8-18(31-23(33)16-4-2-
    5-17(12-16)24(25,26)27)13
    -21(15)32-22-19(6-3-10-29
    -22)20-9-11-28-14-30-20/h
    2-14H,1H3,(H,29,32)(H,31,
    33);
    NESXBRNDMQUVNG-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3
    ncccc3c4ncncc4; Cc1ccc(cc1Nc2c(cccn2)c3c
    cncn3)NC(=O)c4cccc(c4)C(F)(F)F; Cc1ccc(N
    C(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4cc
    ncn4    		 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
    28994
    MUI
    CHEMBL219748
    ZINC000024832394    		 2 C33 H39 N3 O8 S InChI=1S/C33H39N3O8S/c1-2
    2(2)19-35(45(41,42)28-16-
    14-27(43-4)15-17-28)20-30
    (38)29(18-24-8-6-5-7-9-24
    )34-32(39)31-21-36(33(40)
    44-31)26-12-10-25(11-13-2
    6)23(3)37/h5-17,22,29-31,
    38H,18-21H2,1-4H3,(H,34,3
    9)/t29-,30+,31-/m0/s1;
    BUJKGFQFFGUYEM-YPKYBTACSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4c
    cc(cc4)C(C)=O; CC(C)CN(CC(C(Cc1ccccc1)NC
    (=O)C2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O
    )(=O)c4ccc(cc4)OC; CC(C)C[N@@](C[C@H]([C
    @H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3
    ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](
    O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O
    3)c4ccc(cc4)C(C)=O; O=C4OC(C(=O)NC(Cc1cc
    ccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2
    )CN4c3ccc(C(=O)C)cc3    		 (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    28995
    MUJ
    CHEMBL261849
    ZINC000013985942    		 1 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-25
    -16-6-3-13(4-7-16)12-27-1
    7-8-5-14(10-18(17)26-2)9-
    15-11-23-20(22)24-19(15)2
    1/h3-8,10-11H,9,12H2,1-2H
    3,(H4,21,22,23,24);
    MYQAUKPBNJWPIE-UHFFFAOYSA-N    		 COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N;
    COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
    ; n1c(N)c(cnc1N)Cc3ccc(OCc2ccc(OC)cc2)c(
    OC)c3    		 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine
    28996
    MUK
    CHEMBL540677
    ZINC000000967734    		 2 C12 H13 N3 InChI=1S/C12H13N3/c1-9-8-
    10(2)14-12(13-9)15-11-6-4
    -3-5-7-11/h3-8H,1-2H3,(H,
    13,14,15);
    ZLIBICFPKPWGIZ-UHFFFAOYSA-N    		 Cc1cc(nc(n1)Nc2ccccc2)C; Cc1cc(C)nc(Nc2c
    cccc2)n1    		 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
    28997
    MUL
    CHEMBL1234521
    DB11468
    ZINC000004217557    		 0 C28 H47 N O4 S InChI=1S/C28H47NO4S/c1-8-
    26(6)17-22(33-23(31)18-34
    -16-15-29(9-2)10-3)27(7)1
    9(4)11-13-28(20(5)25(26)3
    2)14-12-21(30)24(27)28/h8
    ,19-20,22,24-25,32H,1,9-1
    8H2,2-7H3/t19-,20+,22-,24
    +,25+,26-,27+,28+/m1/s1;
    UURAUHCOJAIIRQ-QGLSALSOSA-N    		 O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN(
    CC)CC)C(C(CC1)C)(C)C23)C; CCN(CC)CCSCC(=
    O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[
    C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C
    =C; CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=
    C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@
    ]1(C)[C@@H]2C(=O)CC3; CCN(CC)CCSCC(=O)OC
    1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)
    C=C; CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[
    CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C
    (=O)CC3    		 TIAMULIN;
    (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
    28998
    MUM    		 0 C10 H17 N2 O8 P InChI=1S/C10H17N2O8P/c1-4
    -2-12(10(16)11-8(4)15)9-7
    (14)6(13)5(20-9)3-19-21(1
    7)18/h4-7,9,13-14,17-18H,
    2-3H2,1H3,(H,11,15,16)/t4
    -,5-,6-,7-,9-/m1/s1;
    DIQYSSQJRBHEDN-DMKSXPFUSA-N    		 C[CH]1CN([CH]2O[CH](COP(O)O)[CH](O)[CH]2
    O)C(=O)NC1=O; C[C@@H]1CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(O)O)O)O; C[
    C@@H]1CN([C@@H]2O[C@H](COP(O)O)[C@@H](O)
    [C@H]2O)C(=O)NC1=O; CC1CN(C(=O)NC1=O)C2C
    (C(C(O2)COP(O)O)O)O; C1(C(NC(N(C1)C2OC(C
    (O)C2O)COP(O)O)=O)=O)C    		 5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine
    28999
    MUN    		 15 C14 H26 O4 InChI=1S/C14H26O4/c1-2-3-
    4-5-6-7-8-9-10-14(17)18-1
    2-13(16)11-15/h9-10,13,15
    -16H,2-8,11-12H2,1H3/b10-
    9+/t13-/m0/s1;
    INMIULFREHIAOX-LXKVQUBZSA-N    		 CCCCCCCCC=CC(=O)OCC(CO)O; CCCCCCCC/C=C/C
    (=O)OC[C@H](CO)O; CCCCCCCCC=CC(=O)OC[CH]
    (O)CO; CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO    		 [(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate;
    MONOUNDECENOIN
    29000
    MUO
    CHEMBL3707395
    DB05187
    ZINC000114643710    		 1 C22 H24 O4 S InChI=1S/C22H24O4S/c1-14-
    12-16(13-15(2)20(14)26-22
    (3,4)21(24)25)6-11-19(23)
    17-7-9-18(27-5)10-8-17/h6
    -13H,1-5H3,(H,24,25)/b11-
    6+;
    AFLFKFHDSCQHOL-IZZDOVSWSA-N    		 CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C
    (O)=O)c(C)c2; Cc1cc(cc(c1OC(C)(C)C(=O)O)
    C)C=CC(=O)c2ccc(cc2)SC; CSc1ccc(cc1)C(=O
    )C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2; Cc1c
    c(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(
    cc2)SC    		 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid;
    elafibranor
    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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