Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29601
    MN6    		 0 H12 Mn O6 InChI=1/Mn.6H2O/h;6*1H2/r
    H12MnO6/c2-1(3,4,5,6)7/h2
    -7H2;
    XTZPUBVKWDTXKX-WAKDRLBOAX    		 [OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH
    2]; O|[Mn](|O)(|O)(|O)(|O)|O    		 MANGANESE ION, 6 WATERS COORDINATED
    29602
    MN7
    CHEMBL1234386
    ZINC000010474887    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-9(2
    )7-13-8-10-3-5-11(6-4-10)
    12(14)15/h3-6,9,13H,7-8H2
    ,1-2H3,(H,14,15);
    UHUHLFVTIXJYPG-UHFFFAOYSA-N    		 CC(C)CNCc1ccc(cc1)C(=O)O; O=C(O)c1ccc(cc
    1)CNCC(C)C; CC(C)CNCc1ccc(cc1)C(O)=O    		 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
    29603
    MN8
    DB08192
    ZINC000033757789    		 0 C16 H18 N2 O2 S InChI=1S/C16H18N2O2S/c1-9
    (2)14-13(16(19)20)18-15(2
    1-14)12-7-10-5-3-4-6-11(1
    0)8-17-12/h3-6,9,12,17H,7
    -8H2,1-2H3,(H,19,20)/t12-
    /m0/s1;
    HCUGCUQZFBURHR-LBPRGKRZSA-N    		 CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O)
    O; O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3; C
    C(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O; CC(
    C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2; CC(C
    )c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2    		 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
    29604
    MN9
    DB12536
    ZINC000002020190    		 4 C8 H15 N O6 InChI=1S/C8H15NO6/c1-4(12
    )9-5(2-10)7(14)8(15)6(13)
    3-11/h2,5-8,11,13-15H,3H2
    ,1H3,(H,9,12)/t5-,6-,7-,8
    -/m1/s1;
    MBLBDJOUHNCFQT-WCTZXXKLSA-N    		 CC(=O)NC(C=O)C(C(C(CO)O)O)O; CC(=O)N[CH]
    (C=O)[CH](O)[CH](O)[CH](O)CO; O=CC(NC(=O
    )C)C(O)C(O)C(O)CO; CC(=O)N[C@H](C=O)[C@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[C@H](C
    =O)[C@@H](O)[C@H](O)[C@H](O)CO    		 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE
    29605
    MNA
    CHEMBL1213636
    ZINC000005884114    		 32 C12 H21 N O9 InChI=1S/C12H21NO9/c1-5(1
    5)13-8-6(16)3-12(21-2,11(
    19)20)22-10(8)9(18)7(17)4
    -14/h6-10,14,16-18H,3-4H2
    ,1-2H3,(H,13,15)(H,19,20)
    /t6-,7+,8+,9+,10+,12+/m0/
    s1;
    NJRVVFURCKKXOD-MIDKXNQYSA-N    		 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH]
    (O)[CH](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@H]
    (C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=
    O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H](NC(C)
    =O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O;
    O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)
    C1; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)
    OC)O    		 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid;
    2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
    29606
    MNB
    DB02763
    ZINC000002046780    		 14 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-7(10
    )5-3-4(13)1-2-6(5)8(11)12
    /h1-3,13H,(H,9,10);
    GANZODCWZFAEGN-UHFFFAOYSA-N    		 O=[N+]([O-])c1c(cc(S)cc1)C(=O)O; OC(=O)c
    1cc(S)ccc1[N+]([O-])=O; c1cc(c(cc1S)C(=O
    )O)[N+](=O)[O-]    		 5-MERCAPTO-2-NITRO-BENZOIC ACID
    29607
    MNC
    DB04337    		 4 C2 H3 N InChI=1S/C2H3N/c1-3-2/h1H
    3;
    ZRKSVHFXTRFQFL-UHFFFAOYSA-N    		 isocyanide; C[N+]#[C-] METHYL ISOCYANIDE
    29608
    MND
    ZINC000001573266    		 0 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c1-7-4
    (8)2-3(6)5(9)10/h3H,2,6H2
    ,1H3,(H,7,8)(H,9,10)/t3-/
    m1/s1;
    CFRMVEKWKKDNAH-GSVOUGTGSA-N    		 CNC(=O)C[C@H](C(=O)O)N; CNC(=O)CC(C(=O)O
    )N; CNC(=O)C[C@@H](N)C(O)=O; O=C(NC)CC(N
    )C(=O)O; CNC(=O)C[CH](N)C(O)=O    		 N-methyl-D-asparagine
    29609
    MNG
    CHEMBL1234391
    ZINC000004216845    		 0 C28 H31 N O10 InChI=1S/C28H31NO10/c1-27
    (36)8-10-6-11-16(21(32)15
    (10)14(9-27)37-5)22(33)17
    -13(30)7-12-24(18(17)20(1
    1)31)38-26-23(34)19(29(3)
    4)25(35)28(12,2)39-26/h6-
    7,14,19,23,25-26,30,32,34
    -36H,8-9H2,1-5H3/t14-,19+
    ,23+,25-,26-,27-,28-/m1/s
    1;
    LWYJUZBXGAFFLP-OCNCTQISSA-N    		 CO[CH]1C[C](C)(O)Cc2cc3C(=O)c4c5O[CH]6O[
    C](C)([CH](O)[CH]([CH]6O)N(C)C)c5cc(O)c4
    C(=O)c3c(O)c12; CO[C@@H]1C[C@](C)(O)Cc2c
    c3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@
    H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c1
    2; O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O
    )C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6
    ; CC1(Cc2cc3c(c(c2C(C1)OC)O)C(=O)c4c(cc5
    c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O;
    C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)
    c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H
    ]([C@@]5(O6)C)O)N(C)C)O)O)O    		 MENOGARIL
    29610
    MNH    		 28 C34 H32 Mn N4 O4 InChI=1S/C34H34N4O4.Mn/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+6/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    UIBYYPDLEONCGQ-RGGAHWMASA-L    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c
    1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C
    =C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3=[
    N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@
    ++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O
    )=O)C; O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(
    c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5
    =C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C; CC1=C(
    CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(
    C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=
    C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c(cc5c(c
    (c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6
    )C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C    		 MANGANESE PROTOPORPHYRIN IX
    29611
    MNI
    ZINC000016052336    		 2 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-18
    (2)10-5-3-9(4-6-10)15(22)
    16-7-11-13(20)14(21)12(8-
    19)17-11/h3-6,11-14,17,19
    -21H,7-8H2,1-2H3,(H,16,22
    )/t11-,12-,13-,14-/m1/s1;
    OULLPOCYJLHTGG-AAVRWANBSA-N    		 O=C(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O; C
    N(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H]
    ([C@H](N2)CO)O)O; CN(C)c1ccc(cc1)C(=O)NC
    [CH]2N[CH](CO)[CH](O)[CH]2O; CN(C)c1ccc(
    cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@
    H]2O; CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)C
    O)O)O    		 N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE;
    1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL
    29612
    MNJ
    CHEMBL4460509    		 1 C19 H15 F N2 O3 S InChI=1S/C19H15FN2O3S/c20
    -18-12-11-15(14-7-3-1-4-8
    -14)13-17(18)19(23)21-22-
    26(24,25)16-9-5-2-6-10-16
    /h1-13,22H,(H,21,23);
    MRSZFKKARPPDOC-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(c(c2)C(=O)NNS(=O)(=O)c3c
    cccc3)F; c1c(cccc1)c2ccc(F)c(c2)C(NNS(=O
    )(c3ccccc3)=O)=O; Fc1ccc(cc1C(=O)NN[S](=
    O)(=O)c2ccccc2)c3ccccc3    		 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    29613
    MNK
    CHEMBL1802031
    ZINC000014586295    		 1 C15 H18 O3 InChI=1S/C15H18O3/c1-8(2)
    10-4-5-11-12(7-10)9(3)6-1
    3(16)15(18)14(11)17/h6,10
    H,1,4-5,7H2,2-3H3,(H2,16,
    17,18)/t10-/m0/s1;
    XZCVMNQLRNHDOD-JTQLQIEISA-N    		 CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)
    O; CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C
    ; O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
    ; CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=
    C)C; CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C
    1)C)O    		 (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
    29614
    MNL
    ZINC000033757791    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-4-6(
    2)5-7(9-3)8(10)11/h6-7,9H
    ,4-5H2,1-3H3,(H,10,11)/t6
    -,7+/m1/s1;
    HXZZBGVEKXBEDD-RQJHMYQMSA-N    		 CC[CH](C)C[CH](NC)C(O)=O; CC[C@@H](C)C[C
    @@H](C(=O)O)NC; O=C(O)C(NC)CC(CC)C; CCC(
    C)CC(C(=O)O)NC; CC[C@@H](C)C[C@H](NC)C(O
    )=O    		 4,N-DIMETHYLNORLEUCINE
    29615
    MNM    		 11 C6 H13 N O4 InChI=1S/C6H13NO4/c8-2-3-
    1-7-6(11)5(10)4(3)9/h3-11
    H,1-2H2/t3-,4-,5+,6+/m1/s
    1;
    BHOYFRIRWXBNHP-ZXXMMSQZSA-N    		 C1C(C(C(C(N1)O)O)O)CO; OC[CH]1CN[CH](O)[
    CH](O)[CH]1O; OC[C@H]1CN[C@@H](O)[C@@H](
    O)[C@@H]1O; C1[C@@H]([C@H]([C@@H]([C@@H]
    (N1)O)O)O)CO; OC1C(CNC(O)C1O)CO    		 (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
    29616
    MNN
    DB04737
    ZINC000008100869    		 4 C8 H7 N O InChI=1S/C8H7NO/c9-6-8(10
    )7-4-2-1-3-5-7/h1-5,8,10H
    /t8-/m1/s1;
    NNICRUQPODTGRU-MRVPVSSYSA-N    		 O[C@H](C#N)c1ccccc1; c1ccc(cc1)[C@@H](C#
    N)O; O[CH](C#N)c1ccccc1; c1ccc(cc1)C(C#N
    )O; N#CC(O)c1ccccc1    		 (S)-MANDELIC ACID NITRILE;
    (S)-HYDROXY(PHENYL)ACETONITRILE
    29617
    MNO
    ZINC000003870388    		 2 C26 H32 N4 O7 S InChI=1S/C26H32N4O7S/c1-1
    6(2)23(28-24(33)19-11-10-
    17-7-4-5-8-18(17)13-19)26
    (35)30-12-6-9-21(30)25(34
    )27-20(15-31)14-22(32)29-
    38(3,36)37/h4-5,7-8,10-11
    ,13,15-16,20-21,23H,6,9,1
    2,14H2,1-3H3,(H,27,34)(H,
    28,33)(H,29,32)/t20-,21-,
    23-/m0/s1;
    IGFYXXJBAZZOHF-FUDKSRODSA-N    		 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]
    (CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc
    3c2; O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(
    =O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3; CC
    (C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C
    =O; CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(
    =O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2; CC(C)
    [CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]
    3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O    		 (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE
    29618
    MNP
    CHEMBL139020
    DB08193
    ZINC000000156946    		 9 C8 H7 N O4 InChI=1S/C8H7NO4/c10-8(11
    )5-6-2-1-3-7(4-6)9(12)13/
    h1-4H,5H2,(H,10,11);
    WUKHOVCMWXMOOA-UHFFFAOYSA-N    		 O=C(O)Cc1cccc(c1)[N+]([O-])=O; c1cc(cc(c
    1)[N+](=O)[O-])CC(=O)O; OC(=O)Cc1cccc(c1
    )[N+]([O-])=O    		 2-(3-NITROPHENYL)ACETIC ACID
    29619
    MNQ    		 1 C8 H11 Be F3 N2 O9 P2 InChI=1S/C8H12N2O9P2.Be.3
    FH/c11-10(12)8-3-1-2-7(6-
    8)9-4-5-18-21(16,17)19-20
    (13,14)15;;;;/h1-3,6,9H,4
    -5H2,(H,16,17)(H2,13,14,1
    5);;3*1H/q;+3;;;/p-4;
    GWWRJMNHAMNOKB-UHFFFAOYSA-J    		 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc
    c(c1)[N+](=O)[O-])(F)(F)F; O[P](=O)(OCCN
    c1cccc(c1)[N+]([O-])=O)O[P](O)(=O)O[Be-]
    (F)(F)F; [Be-](OP(=O)(O)OP(=O)(O)OCCNc1c
    ccc(c1)[N+](=O)[O-])(F)(F)F; O[P@](=O)(O
    CCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O
    [Be-](F)(F)F    		 M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
    29620
    MNR    		 24 C34 H32 Mn N4 O4 InChI=1S/C34H34N4O4.Mn/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+7/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    UAPHVASSHGRKEN-RGGAHWMASA-L    		 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C
    7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(
    C=C)c5C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c(
    cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n
    +]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
    ; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(
    c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)
    C)C=C)C(=C3C=C)C; CC1=C(CCC(O)=O)C2=CC3=
    [N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7
    [Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC
    (O)=O)C; O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=
    Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(
    n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C    		 PROTOPORPHYRIN IX CONTAINING MN
    29621
    MNS
    CHEMBL119489
    DB02866
    ZINC000000056543    		 1 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c1-1
    4(2)11-7-3-6-10-9(11)5-4-
    8-12(10)17(13,15)16/h3-8H
    ,1-2H3,(H2,13,15,16);
    TYNBFJJKZPTRKS-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N; CN(C)c1cc
    cc2c1cccc2[S](N)(=O)=O; O=S(=O)(c1cccc2c
    1cccc2N(C)C)N    		 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE;
    DANSYLAMIDE
    29622
    MNT
    DB03126
    ZINC000014880629    		 4 C18 H22 N6 O10 P2 InChI=1S/C18H22N6O10P2/c1
    -20-11-5-3-2-4-10(11)18(2
    5)33-12-6-14(24-9-23-15-1
    6(19)21-8-22-17(15)24)32-
    13(12)7-31-36(29,30)34-35
    (26,27)28/h2-5,8-9,12-14,
    20H,6-7H2,1H3,(H,29,30)(H
    2,19,21,22)(H2,26,27,28)/
    t12-,13+,14+/m0/s1;
    QPKUEBLEGWBRHC-BFHYXJOUSA-N    		 CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO
    [P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc3
    4; CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(
    =O)(O)O)n3cnc4c3ncnc4N; CNc1ccccc1C(=O)O
    [CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=
    O)n3cnc4c(N)ncnc34; O=P(O)(O)OP(=O)(O)OC
    C4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
    C; CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]
    2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N    		 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE;
    MANT-ADP
    29623
    MNU
    ZINC000058638730    		 0 C11 H18 N3 O9 P InChI=1S/C11H18N3O9P/c1-1
    2-2-5-3-14(11(18)13-9(5)1
    7)10-8(16)7(15)6(23-10)4-
    22-24(19,20)21/h3,6-8,10,
    12,15-16H,2,4H2,1H3,(H,13
    ,17,18)(H2,19,20,21)/t6-,
    7-,8-,10-/m1/s1;
    NLAYVTPUNIVXFK-FDDDBJFASA-N    		 CNCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O
    )O)O)O; CNCC1=CN([C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC
    (=O)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O;
    CNCC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; CNCC1=CN([CH]2
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N
    C1=O    		 (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIOL-5'-MON OPHOSPHATE;
    C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE
    29624
    MNV    		 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-4(2)
    5(8-3)6(7)9/h4-5,8H,1-3H3
    ,(H2,7,9)/t5-/m0/s1;
    DACXAEBOHWZDAM-YFKPBYRVSA-N    		 CC(C)[C@@H](C(=O)N)NC; CN[C@@H](C(C)C)C(
    N)=O; CC(C)C(C(=O)N)NC; CN[CH](C(C)C)C(N
    )=O; O=C(N)C(NC)C(C)C    		 N-METHYL-C-AMINO VALINE
    29625
    MNW    		 1 C6 H9 O7 V InChI=1S/C6H6O3.4H2O.V/c1
    -4-6(8)5(7)2-3-9-4;;;;;/h
    2-3H,1H3,(H-,7,8);4*1H2;/
    q;;;;;+6/p-5;
    YLEPPWNUQSQYPV-UHFFFAOYSA-I    		 Cc1[o+]ccc2O[V](O)(O)(O)(O)Oc12; Cc1c2c(
    cc[o+]1)O[V](O2)(O)(O)(O)O    		 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene
    29626
    MNX
    CHEMBL270512
    DB02170
    ZINC000012501685    		 1 C13 H7 N O6 InChI=1S/C13H7NO6/c15-7-2
    -1-3-9-10(7)12(17)11-8(16
    )5-4-6(14(18)19)13(11)20-
    9/h1-5,15-16H;
    ZOHCDJRFYXKEQW-UHFFFAOYSA-N    		 Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c
    12; c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=
    O)[O-])O; [O-][N+](=O)c2ccc(O)c1C(=O)c3c
    (O)cccc3Oc12    		 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
    29627
    MNY
    CHEMBL572879
    DB03924
    ZINC000004734942    		 1 C14 H10 N2 O4 InChI=1S/C14H10N2O4/c15-5
    -1-2-6(16)10-9(5)13(19)11
    -7(17)3-4-8(18)12(11)14(1
    0)20/h1-4,17-18H,15-16H2;
    QVEMRPAUHFWHRV-UHFFFAOYSA-N    		 c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)N;
    Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12;
    O=C2c1c(c(N)ccc1N)C(=O)c3c2c(O)ccc3O    		 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE
    29628
    MNZ
    CHEMBL4597597
    ZINC000035458855    		 1 C20 H28 O4 InChI=1S/C20H28O4/c1-13-1
    1-17(21)20(3)15(18(22)23)
    5-4-6-16(20)19(13,2)9-7-1
    4-8-10-24-12-14/h5,8,10,1
    2-13,16-17,21H,4,6-7,9,11
    H2,1-3H3,(H,22,23)/t13-,1
    6-,17+,19+,20+/m1/s1;
    XWKYXEIGWQYOCY-KWLVRGKZSA-N    		 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C
    Cc3ccoc3)CCC=C2C(=O)O)C)O; C[C@@H]1C[C@H
    ](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)
    CCc3cocc3; CC1CC(C2(C(C1(C)CCc3ccoc3)CCC
    =C2C(=O)O)C)O; C[CH]1C[CH](O)[C]2(C)[CH]
    (CCC=C2C(O)=O)[C]1(C)CCc3cocc3    		 (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
    29629
    MO
    DB11137    		 37 Mo InChI=1S/Mo;
    ZOKXTWBITQBERF-UHFFFAOYSA-N    		 [Mo] MOLYBDENUM ATOM
    29630
    MO0
    ZINC000005112885    		 2 C11 H22 N2 O8 InChI=1S/C11H22N2O8/c12-8
    (17)2-1-5(11(20)21)13-3-6
    (15)9(18)10(19)7(16)4-14/
    h5-7,9-10,13-16,18-19H,1-
    4H2,(H2,12,17)(H,20,21)/t
    5-,6+,7+,9+,10+/m0/s1;
    VPRLICVDSGMIKO-SZWOQXJISA-N    		 NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH]
    (O)CO)C(O)=O; C(CC(=O)N)[C@@H](C(=O)O)NC
    [C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O; C(
    CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)O)O)O; N
    C(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O
    )[C@H](O)CO)C(O)=O    		 mannopine
    29631
    MO1    		 0 H2 Mg O InChI=1/Mg.H2O/h;1H2/q+2;
    /rH2MgO/c1-2/h2H2/q+2;
    SIERWFVYDSKSDJ-ISKPZROQAY    		 O|[Mg++]; [OH2][Mg+2] MAGNESIUM ION, 1 WATER COORDINATED
    29632
    MO2    		 0 H4 Mg O2 InChI=1/Mg.2H2O/h;2*1H2/q
    +2;;/rH4MgO2/c2-1-3/h2-3H
    2/q+2;
    VTHJTEIRLNZDEV-MJBCJLLMAL    		 [OH2][Mg+2][OH2]; O|[Mg++]|O MAGNESIUM ION, 2 WATERS COORDINATED
    29633
    MO3    		 0 H6 Mg O3 InChI=1/Mg.3H2O/h;3*1H2/q
    +2;;;/rH6MgO3/c2-1(3)4/h2
    -4H2/q+2;
    GPRDLRZMTVQCHM-GSHNQLDYAI    		 O|[Mg++](|O)|O; [OH2][Mg+2]([OH2])[OH2] MAGNESIUM ION, 3 WATERS COORDINATED
    29634
    MO4    		 0 H8 Mg O4 InChI=1/Mg.4H2O/h;4*1H2/q
    +2;;;;/rH8MgO4/c2-1(3,4)5
    /h2-5H2/q+2;
    DTGRQRFFKHYRJG-ABSRTBHRAE    		 [OH2][Mg+2]([OH2])([OH2])[OH2]; O|[Mg++]
    (|O)(|O)|O    		 MAGNESIUM ION, 4 WATERS COORDINATED
    29635
    MO5    		 0 H10 Mg O5 InChI=1/Mg.5H2O/h;5*1H2/q
    +2;;;;;/rH10MgO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    FZRPZGDNAFYLNK-ZLIBMADNAK    		 [OH2][Mg+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Mg++](|O)(|O)(|O)|O    		 MAGNESIUM ION, 5 WATERS COORDINATED
    29636
    MO6    		 0 H12 Mg O6 InChI=1/Mg.6H2O/h;6*1H2/q
    +2;;;;;;/rH12MgO6/c2-1(3,
    4,5,6)7/h2-7H2/q+2;
    ONBQDOOAOSDMFK-UBHZMANBAT    		 O|[Mg++](|O)(|O)(|O)(|O)|O; [OH2][Mg+2](
    [OH2])([OH2])([OH2])([OH2])[OH2]    		 MAGNESIUM ION, 6 WATERS COORDINATED
    29637
    MO7    		 18 Mo7 O24 InChI=1S/7Mo.24O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;6*-1;
    CFQDGBTUZUJXQE-UHFFFAOYSA-N    		 [O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(
    O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)
    (O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O
    -])[O-])[O-]; [O-][Mo]123(=O)|O4[Mo]|567
    8O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(
    O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(
    O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[
    O]389    		 bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI);
    HEPTAMOLYBDATE [Mo(VI)7O24]6-
    29638
    MO8
    DB08194
    ZINC000000077255    		 1 C8 H11 N3 S InChI=1S/C8H11N3S/c1-5-6-
    4-12-3-2-7(6)11-8(9)10-5/
    h2-4H2,1H3,(H2,9,10,11);
    ONZWAEXRMZGFAN-UHFFFAOYSA-N    		 Cc1nc(N)nc2CCSCc12; Cc1c2c(nc(n1)N)CCSC2
    ; n1c(c2c(nc1N)CCSC2)C    		 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    29639
    MO9
    DB08195
    ZINC000024804779    		 2 C18 H21 F2 N3 O7 S InChI=1S/C18H21F2N3O7S/c1
    9-17(20)29-14-4-2-1-3-13(
    14)11-31(26,27)12-15(16(2
    4)22-6-5-21)30-18(25)23-7
    -9-28-10-8-23/h1-4,15,17H
    ,6-12H2,(H,22,24)/t15-/m0
    /s1;
    YKWHKILAGONYKL-HNNXBMFYSA-N    		 c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)
    OC(=O)N2CCOCC2)OC(F)F; FC(F)Oc1ccccc1C[S
    ](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#
    N; O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1
    OC(F)F)N2CCOCC2; c1ccc(c(c1)CS(=O)(=O)CC
    (C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F; FC(F)
    Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC
    2)C(=O)NCC#N    		 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE
    29640
    MOA
    CHEMBL866
    DB01024
    ZINC000000001758    		 16 C17 H20 O6 InChI=1S/C17H20O6/c1-9(5-
    7-13(18)19)4-6-11-15(20)1
    4-12(8-23-17(14)21)10(2)1
    6(11)22-3/h4,20H,5-8H2,1-
    3H3,(H,18,19)/b9-4+;
    HPNSFSBZBAHARI-RUDMXATFSA-N    		 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)
    =O; Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(
    =O)OC2; Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O
    )O)O)C(=O)OC2; COc1c(C)c2COC(=O)c2c(O)c1
    CC=C(C)CCC(O)=O; O=C1OCc2c1c(O)c(c(OC)c2
    C)C\C=C(/C)CCC(=O)O    		 MYCOPHENOLIC ACID;
    6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
    29641
    MOB
    DB08196
    ZINC000038311600    		 2 C15 H14 N2 O5 InChI=1S/C15H14N2O5/c1-21
    -12-7-9(8-13(22-2)14(12)1
    8)16-17-11-6-4-3-5-10(11)
    15(19)20/h3-8,18H,1-2H3,(
    H,19,20)/b17-16+;
    OUUSCQGLQHBVJX-WUKNDPDISA-N    		 O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1;
    COc1cc(cc(c1O)OC)N=Nc2ccccc2C(=O)O; COc1
    cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O    		 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    29642
    MOC    		 0 C14 H16 N4 O4 InChI=1S/C14H16N4O4/c1-5-
    10(16)13(20)9-7(4-22-14(1
    7)21)8-2-6(15)3-18(8)11(9
    )12(5)19/h6H,2-4,15-16H2,
    1H3,(H2,17,21)/t6-/m1/s1;
    SMCLMIIQNWUTHU-ZCFIWIBFSA-N    		 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O
    )N)N; CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H
    ](N)Cn3c2C1=O; O=C1c2c(C(=O)C(N)=C1C)c(c
    3n2CC(N)C3)COC(=O)N; CC1=C(C(=O)c2c(c3n(
    c2C1=O)C[C@@H](C3)N)COC(=O)N)N; CC1=C(N)
    C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O    		 CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
    29643
    MOD    		 1 C15 H27 N6 O7 P S InChI=1S/C15H27N6O7PS/c1-
    30-3-2-8(16)4-26-29(24,25
    )27-5-9-11(22)12(23)15(28
    -9)21-7-20-10-13(17)18-6-
    19-14(10)21/h6-9,11-12,14
    -15,22-23H,2-5,16-17H2,1H
    3,(H,18,19)(H,24,25)/t8-,
    9+,11+,12+,14?,15+/m0/s1;
    GJUQRKWTINGHCW-LLTXIYJVSA-N    		 CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
    ; CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C
    (NC=NC32)N)O)O)N; CSCC[CH](N)CO[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)
    NC=N[CH]23; O=P(O)(OCC(N)CCSC)OCC3OC(N2C
    =NC1=C(N)NC=NC12)C(O)C3O; CSCC[C@H](N)CO
    [P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)N2C=NC3=C(N)NC=N[C@@H]23    		 L-METHIONYL ADENYLATE
    29644
    MOE    		 3 C3 H7 O2 InChI=1S/C3H7O2/c1-5-3-2-
    4/h2-3H2,1H3/q-1;
    ASQUQUOEFDHYGP-UHFFFAOYSA-N    		 [O-]CCOC; COCC[O-] METHOXY-ETHOXYL
    29645
    MOF
    CHEMBL1161
    DB14512
    ZINC000003938677    		 5 C27 H30 Cl2 O6 InChI=1S/C27H30Cl2O6/c1-1
    5-11-19-18-7-6-16-12-17(3
    0)8-9-24(16,2)26(18,29)21
    (31)13-25(19,3)27(15,22(3
    2)14-28)35-23(33)20-5-4-1
    0-34-20/h4-5,8-10,12,15,1
    8-19,21,31H,6-7,11,13-14H
    2,1-3H3/t15-,18+,19+,21+,
    24+,25+,26+,27+/m1/s1;
    WOFMFGQZHJDGCX-ZULDAHANSA-N    		 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@
    ]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC
    (=O)c5ccco5)C)O)Cl)C; C[CH]1C[CH]2[CH]3C
    CC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2
    (C)[C]1(OC(=O)c5occc5)C(=O)CCl; ClCC(=O)
    C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC
    (=O)C=C2CCC3C4CC5C)C; C[C@@H]1C[C@H]2[C@
    @H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@
    H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)
    CCl; CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C
    1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C    		 MOMETASONE FUROATE
    29646
    MOG
    CHEMBL175367
    DB02993    		 1 C6 H6 N4 O2 InChI=1S/C6H6N4O2/c1-2-8-
    3-4(11)9-6(7)10-5(3)12-2/
    h1H3,(H3,7,9,10,11);
    NEKSCFHMQPOHBF-UHFFFAOYSA-N    		 Cc1oc2N=C(N)NC(=O)c2n1; Cc1nc2c(o1)N=C(N
    C2=O)N; O=C2NC(=Nc1oc(nc12)C)N    		 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE;
    8-METHYL-9-OXOGUANINE
    29647
    MOH
    CHEMBL14688    		 14 C H4 O InChI=1S/CH4O/c1-2/h2H,1H
    3;
    OKKJLVBELUTLKV-UHFFFAOYSA-N    		 CO; OC METHANOL
    29648
    MOI
    CHEMBL70
    DB00295
    ZINC000003812983    		 7 C17 H19 N O3 InChI=1S/C17H19NO3/c1-18-
    7-6-17-10-3-5-13(20)16(17
    )21-15-12(19)4-2-9(14(15)
    17)8-11(10)18/h2-5,10-11,
    13,16,19-20H,6-8H2,1H3/t1
    0-,11+,13-,16-,17-/m0/s1;
    BQJCRHHNABKAKU-KBQPJGBKSA-N    		 CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C
    [CH]4O)c35; CN1CC[C@]23[C@H]4Oc5c(O)ccc(
    C[C@@H]1[C@@H]2C=C[C@@H]4O)c35; OC2C=CC5
    C4N(CCC51c3c(OC12)c(O)ccc3C4)C; CN1CCC23
    c4c5ccc(c4OC2C(C=CC3C1C5)O)O; C[N@]1CC[C
    @]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H
    ]1C5)O)O    		 (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL;
    MORPHINE;
    (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL;
    MORPHIUM;
    MORPHIA;
    DOLCONTIN;
    DUROMORPH;
    MORPHINA;
    NEPENTHE
    29649
    MOJ
    CHEMBL1234416
    DB08197
    ZINC000039795246    		 1 C20 H18 F N5 O InChI=1S/C20H18FN5O/c1-11
    -19-17(25-20(22)24-11)7-1
    3(8-18(19)26-27)15-5-4-14
    (21)9-16(15)12-3-2-6-23-1
    0-12/h2-6,9-10,13,27H,7-8
    H2,1H3,(H2,22,24,25)/b26-
    18+/t13-/m0/s1;
    KYIXUSLGFINPTC-WVFAEZDRSA-N    		 Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(c
    c3c4cccnc4)F; Cc1nc(N)nc2C[CH](CC(=NO)c1
    2)c3ccc(F)cc3c4cccnc4; Cc1c2c(nc(n1)N)CC
    (CC2=NO)c3ccc(cc3c4cccnc4)F; Fc2ccc(c(c1
    cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N; C
    c1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)c
    c3c4cccnc4    		 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
    29650
    MOK
    ZINC000000158490    		 2 C11 H9 N O3 InChI=1S/C11H9NO3/c1-7-9(
    11(13)14)10(12-15-7)8-5-3
    -2-4-6-8/h2-6H,1H3,(H,13,
    14);
    PENHKTNQUJMHIR-UHFFFAOYSA-N    		 O=C(O)c2c(onc2c1ccccc1)C; Cc1c(c(no1)c2c
    cccc2)C(=O)O; Cc1onc(c2ccccc2)c1C(O)=O    		 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
    29651
    MOL    		 0 C15 H19 N3 O2 InChI=1/C15H19N3O2/c16-15
    (10-12-4-2-1-3-5-12)7-9-1
    7-8-6-13(11-19)18(17)14(1
    5)20/h1-5,11,13H,6-10,16H
    2/t13-,15+/m0/s1;
    JVDDTUQPPBUQDD-DZGCQCFKBL    		 N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
    ; c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N; O=
    CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3; c1ccc(
    cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N
    ; N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3    		 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
    29652
    MOM    		 19 H Mo O3 InChI=1S/Mo.H2O.2O/h;1H2;
    ;/q+1;;;/p-1;
    WEHYDZQUOLJPRX-UHFFFAOYSA-M    		 O=[Mo](=O)O; O[Mo](=O)=O HYDROXY(DIOXO)MOLYBDENUM
    29653
    MON
    CHEMBL346455
    DB04020
    ZINC000001553578    		 1 C24 H29 Cl N6 O S InChI=1S/C24H29ClN6OS/c25
    -20-7-3-18(4-8-20)2-1-17-
    33-24-29-22(27-12-11-19-5
    -9-21(32)10-6-19)28-23(30
    -24)31-15-13-26-14-16-31/
    h3-10,26,32H,1-2,11-17H2,
    (H,27,28,29,30);
    AIBKIFHSQQYXLG-UHFFFAOYSA-N    		 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4
    CCNCC4)cc1; Clc1ccc(cc1)CCCSc2nc(nc(n2)N
    CCc3ccc(O)cc3)N4CCNCC4; c1cc(ccc1CCNc2nc
    (nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O    		 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
    29654
    MOO
    DB15878    		 165 Mo O4 InChI=1S/Mo.4O/q;;;2*-1;
    MEFBJEMVZONFCJ-UHFFFAOYSA-N    		 [O-][Mo](=O)(=O)[O-]; [O-][Mo]([O-])(=O)
    =O    		 MOLYBDATE ION;
    MOLYBDATE
    29655
    MOP
    ZINC000001529424    		 0 C6 H12 O InChI=1S/C6H12O/c1-6(2)4-
    3-5-7/h5-6H,3-4H2,1-2H3;
    JGEGJYXHCFUMJF-UHFFFAOYSA-N    		 CC(C)CCC=O; O=CCCC(C)C 4-METHYLPENTANAL
    29656
    MOR
    ZINC000033975129    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-5(8)6
    -1-3-9-4-2-6/h1-4H2,(H,7,
    8);
    STUHQDIOZQUPGP-UHFFFAOYSA-N    		 O=C(O)N1CCOCC1; C1COCCN1C(=O)O; OC(=O)N1
    CCOCC1    		 morpholine-4-carboxylic acid
    29657
    MOS
    DB03328    		 0 H Mo O2 S InChI=1S/Mo.2O.H2S/h;;;1H
    2/q+1;;;/p-1;
    BDSRWPHSAKXXRG-UHFFFAOYSA-M    		 O=[Mo](=O)S; S[Mo](=O)=O DIOXOTHIOMOLYBDENUM(VI) ION
    29658
    MOT
    CHEMBL104829
    DB02026    		 4 C20 H22 N6 O6 InChI=1S/C20H22N6O6/c1-26
    (8-11-9-32-18-15(11)16(21
    )24-20(22)25-18)12-4-2-10
    (3-5-12)17(29)23-13(19(30
    )31)6-7-14(27)28/h2-5,9,1
    3H,6-8H2,1H3,(H,23,29)(H,
    27,28)(H,30,31)(H4,21,22,
    24,25)/t13-/m0/s1;
    WXINNGCGSCFUCR-ZDUSSCGKSA-N    		 O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc
    3oc2)N)N)CCC(=O)O; C[N@](Cc1coc2c1c(nc(n
    2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(
    =O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O; CN(Cc1coc2c1
    c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C
    (=O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O    		 N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
    29659
    MOU
    CHEMBL1234422
    ZINC000098209184    		 2 C37 H54 O12 InChI=1S/C37H54O12/c1-20(
    2)26-15-23-16-34(18-38)25
    -14-13-21(3)24(25)17-35(2
    3,36(26,34)33(43)44)19-46
    -32-29(41)37(30(45-5)22(4
    )47-32)48-27(31(42)49-37)
    11-9-7-6-8-10-12-28(39)40
    /h15,18,20-25,27,29-30,32
    ,41H,6-14,16-17,19H2,1-5H
    3,(H,39,40)(H,43,44)/t21-
    ,22-,23+,24-,25-,27+,29-,
    30-,32-,34+,35+,36+,37-/m
    1/s1;
    UDEBDAZBOLNLCQ-FTMOPRGTSA-N    		 CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@
    H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C
    )C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@
    @H](CCCCCCCC(O)=O)C(=O)O6; CC1CCC2C1CC3(
    C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6
    (C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O;
    C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4
    C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C
    @H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[
    C@H](C(=O)O6)CCCCCCCC(=O)O)O; CO[CH]1[CH
    ](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]
    5(C[CH]2C=C(C(C)C)[C]35C(O)=O)C=O)[CH](O
    )[C]16O[CH](CCCCCCCC(O)=O)C(=O)O6; O=CC4
    1CC2C=C(C(C)C)C1(C(=O)O)C2(CC3C(C)CCC34)
    COC6OC(C)C(OC)C5(OC(=O)C(O5)CCCCCCCC(=O)
    O)C6O    		 (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4 .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID;
    MORINIAFUNGIN
    29660
    MOV    		 13 C30 H32 F2 N6 O3 InChI=1S/C30H32F2N6O3/c1-
    6-23(40)36-12-13-37(18(5)
    15-36)28-19-14-21(32)26(2
    4-20(31)8-7-9-22(24)39)34
    -29(19)38(30(41)35-28)27-
    17(4)10-11-33-25(27)16(2)
    3/h7-11,14,16,18,39H,6,12
    -13,15H2,1-5H3/t18-/m0/s1;
    ZIXPBHVQXGLHAG-SFHVURJKSA-N    		 CCC(=O)N1CCN(C(C1)C)C2=NC(=O)N(c3c2cc(c(
    n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC(
    =O)N1CCN([C@H](C1)C)C2=NC(=O)N(c3c2cc(c(
    n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC(
    =O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F
    )cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CCC
    (=O)N1CCN([CH](C)C1)C2=NC(=O)N(c3nc(c(F)
    cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CC1N
    (CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C(
    C)C)c4c3cc(F)c(n4)c5c(F)cccc5O    		 AMG 510 (bound form);
    6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one
    29661
    MOW    		 2 H Mo O S InChI=1S/Mo.O.H2S/h;;1H2/
    q+1;;/p-1;
    LCFBNOLMHXMMKH-UHFFFAOYSA-M    		 S[Mo]=O; O=[Mo]S Oxo(sulfanyl)molybdenum(IV) ION
    29662
    MOX
    DB02588
    ZINC000015529397    		 4 C18 H18 N2 O9 InChI=1S/C18H18N2O9/c1-9-
    7-29-17(19-13(9)16(26)27)
    18(8-21,28-2)20-14(23)12(
    15(24)25)10-3-5-11(22)6-4
    -10/h3-6,8,12,17,22H,1,7H
    2,2H3,(H,20,23)(H,24,25)(
    H,26,27)/t12-,17+,18-/m0/
    s1;
    GOYCBKVVHGALFQ-RZAIGCCYSA-N    		 O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=
    C(\C(=C)CO2)C(=O)O; CO[C@@](C=O)([C@@H]1
    N=C(C(=C)CO1)C(=O)O)NC(=O)[C@H](c2ccc(cc
    2)O)C(=O)O; CO[C@@](NC(=O)[C@@H](C(O)=O)
    c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)
    =O; CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)
    (C=O)[CH]2OCC(=C)C(=N2)C(O)=O; COC(C=O)(
    C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)
    O)C(=O)O    		 (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid;
    MOXALACTAM DERIVATIVE (open form)
    29663
    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
    29664
    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
    29665
    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
    29666
    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
    29667
    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
    29668
    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
    29669
    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
    29670
    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
    29671
    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
    29672
    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
    29673
    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
    29674
    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
    29675
    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
    29676
    MPB
    CHEMBL325372
    DB14212
    ZINC000000001712    		 11 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
    29677
    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
    29678
    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
    29679
    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
    29680
    MPG
    DB03831
    ZINC000064436846    		 161 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
    29681
    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
    29682
    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
    29683
    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
    29684
    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
    29685
    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
    29686
    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
    29687
    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
    29688
    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
    29689
    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
    29690
    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
    29691
    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
    29692
    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
    29693
    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
    29694
    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
    29695
    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
    29696
    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
    29697
    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
    29698
    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
    29699
    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
    29700
    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
    29701
    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
    29702
    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
    29703
    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
    29704
    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
    29705
    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
    29706
    MQ7
    CHEMBL1230575
    DB13075
    ZINC000058638423    		 85 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
    29707
    MQ8
    ZINC000098209186    		 54 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
    29708
    MQ9
    ZINC000098209188    		 274 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
    29709
    MQA
    CHEMBL298359
    ZINC000038144766    		 5 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
    29710
    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
    29711
    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
    29712
    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
    29713
    MQE
    ZINC000150341901    		 37 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
    29714
    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
    29715
    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
    29716
    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
    29717
    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
    29718
    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
    29719
    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
    29720
    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
    29721
    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
    29722
    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
    29723
    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
    29724
    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
    29725
    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
    29726
    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
    29727
    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
    29728
    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
    29729
    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
    29730
    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
    29731
    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
    29732
    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
    29733
    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
    29734
    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
    29735
    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
    29736
    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
    29737
    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
    29738
    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
    29739
    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
    29740
    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
    29741
    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
    29742
    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
    29743
    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
    29744
    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
    29745
    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
    29746
    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
    29747
    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
    29748
    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
    29749
    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
    29750
    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
    29751
    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
    29752
    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
    29753
    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
    29754
    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
    29755
    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
    29756
    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
    29757
    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
    29758
    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
    29759
    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
    29760
    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
    29761
    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
    29762
    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
    29763
    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
    29764
    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
    29765
    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
    29766
    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
    29767
    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
    29768
    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
    29769
    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
    29770
    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
    29771
    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
    29772
    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
    29773
    MS6
    CHEMBL36661    		 2 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
    29774
    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
    29775
    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
    29776
    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
    29777
    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
    29778
    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
    29779
    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
    29780
    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
    29781
    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
    29782
    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
    29783
    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
    29784
    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
    29785
    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
    29786
    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
    29787
    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
    29788
    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
    29789
    MSM
    CHEMBL15580    		 3 C2 H6 S InChI=1S/C2H6S/c1-3-2/h1-
    2H3;
    QMMFVYPAHWMCMS-UHFFFAOYSA-N    		 CSC; sulfanediyldimethane (METHYLSULFANYL)METHANE
    29790
    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
    29791
    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
    29792
    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
    29793
    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
    29794
    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
    29795
    MSS    		 18 C10 H12 Mo N5 O7 P S2 InChI=1S/C10H14N5O6PS2.Mo
    .O/c11-10-14-7-4(8(16)15-
    10)12-3-6(24)5(23)2(21-9(
    3)13-7)1-20-22(17,18)19;;
    /h2-3,9,12,23-24H,1H2,(H2
    ,17,18,19)(H4,11,13,14,15
    ,16);;/q;+2;/p-2/t2-,3+,9
    -;;/m1../s1;
    BDXDYZBRBRKVRM-MRZGRPIRSA-L    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C4=C3S[Mo](=O)S4)C(=O)N1; NC1=NC2=C(
    N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4
    =C3S[Mo](=O)S4)C(=O)N1; C(C1C2=C(C3C(O1)
    NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O
    )(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4
    =C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O
    )O; O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4N
    C3C=1S[Mo](=O)SC=12    		 (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
    29796
    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
    29797
    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
    29798
    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
    29799
    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
    29800
    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
    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).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218