SEQ2FUN

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 ";".

    • << < 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33001 M54
    CHEMBL249441
    ZINC000016052489    		 1 C25 H22 N4 O2 InChI=1S/C25H22N4O2/c26-8
    -2-4-17-11-22-23(16-3-1-5
    -19(30)9-16)14-27-25(31)2
    4(22)21-10-15(6-7-20(17)2
    1)18-12-28-29-13-18/h1,3,
    5-7,9-14,30H,2,4,8,26H2,(
    H,27,31)(H,28,29);
    BUSJQQYKXHYDNN-UHFFFAOYSA-N    		 O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O
    )c4)=CN5)CCCN; c1cc(cc(c1)O)C2=CNC(=O)c3
    c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN; NCCCc1c
    c2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cc
    cc(O)c5    		 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
    33002 M55
    ZINC000095921558    		 1 C13 H16 O7 InChI=1S/C13H16O7/c14-8-9
    (15)11(20-12(17)10(8)16)1
    3(18)19-6-7-4-2-1-3-5-7/h
    1-5,8-12,14-17H,6H2/t8-,9
    -,10+,11-,12-/m0/s1;
    MYEUFSLWFIOAGY-SVNGYHJRSA-N    		 c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@
    H]([C@H](O2)O)O)O)O; c1ccc(cc1)COC(=O)C2
    C(C(C(C(O2)O)O)O)O; O[C@H]1O[C@@H]([C@@H
    ](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2c
    cccc2    		 benzyl alpha-D-glucopyranuronate;
    Benzyl D-glucuronoate
    33003 M56
    CHEMBL5179886
    ZINC000033026339    		 1 C9 H8 N2 O S InChI=1S/C9H8N2OS/c1-10-9
    (12)6-2-3-7-8(4-6)13-5-11
    -7/h2-5H,1H3,(H,10,12);
    KSBMLBBPMOTYRO-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)scn2; CNC(=O)c1ccc2ncs
    c2c1    		 ~{N}-methyl-1,3-benzothiazole-6-carboxamide
    33004 M57
    CHEMBL4449644    		 1 C19 H16 N8 O6 S InChI=1S/C19H16N8O6S/c20-
    17-25-18(22-11-5-7-13(8-6
    -11)34(21,31)32)26-27(17)
    19(30)23-12-3-1-10(2-4-12
    )15-24-14(9-33-15)16(28)2
    9/h1-9H,(H,23,30)(H,28,29
    )(H2,21,31,32)(H3,20,22,2
    5,26);
    SCZCTYREODBPFV-UHFFFAOYSA-N    		 OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc
    4ccc(cc4)S(N)(=O)=O)=O; c1cc(ccc1c2nc(co
    2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O
    )(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)
    nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O    		 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
    33005 M58 2 C6 H8 N2 S InChI=1S/C6H8N2S/c7-6(9)5
    -2-1-3-8-4-5/h1-4,6,9H,7H
    2/t6-/m1/s1;
    FNWRZJSHJIXOOI-ZCFIWIBFSA-N    		 N[C@H](S)c1cccnc1; c1cc(cnc1)C(N)S; c1cc
    (cnc1)[C@H](N)S; N[CH](S)c1cccnc1    		 (~{R})-azanyl(pyridin-3-yl)methanethiol
    33006 M59
    ZINC000263620602    		 1 C13 H17 N5 O InChI=1S/C13H17N5O/c14-11
    -10-12(16-6-15-11)18(7-17
    -10)9-4-13(5-19)2-1-8(9)3
    -13/h6-9,19H,1-5H2,(H2,14
    ,15,16)/t8-,9-,13-/m0/s1;
    JHMDCTCOXQJTFX-RVBZMBCESA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3
    C4; c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]
    3C4)CO)N; n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C
    3)N; Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH
    ]3C4    		 [(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
    33007 M5A
    CHEMBL253766
    ZINC000000057503    		 2 C14 H12 O3 S InChI=1S/C14H12O3S/c1-9(1
    4(16)17)10-4-6-11(7-5-10)
    13(15)12-3-2-8-18-12/h2-9
    H,1H3,(H,16,17)/t9-/m0/s1;
    MDKGKXOCJGEUJW-VIFPVBQESA-N    		 C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2; CC
    (c1ccc(cc1)C(=O)c2cccs2)C(=O)O; O=C(c1cc
    c(cc1)C(C)C(O)=O)c2cccs2; C[C@@H](c1ccc(
    cc1)C(=O)c2cccs2)C(=O)O; C[CH](C(O)=O)c1
    ccc(cc1)C(=O)c2sccc2    		 (2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid;
    (S)-Suprofen
    33008 M5B 2 C7 H7 N3 O2 S2 InChI=1S/C7H7N3O2S2/c11-1
    4(12,6-2-1-5-13-6)10-7-8-
    3-4-9-7/h1-5H,(H2,8,9,10);
    ATSVZZXTTMVGSI-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2; O=[S](=O)
    (Nc1[nH]ccn1)c2sccc2    		 ~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide
    33009 M5C 0 C12 H21 N O6 InChI=1S/C12H21NO6/c1-17-
    11(15)7-5-9(14)10(19-4-3-
    13)6-8(7)12(16)18-2/h7-10
    ,14H,3-6,13H2,1-2H3/t7-,8
    -,9-,10-/m0/s1;
    WYAPMBKZVWWHIJ-XKNYDFJKSA-N    		 COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O; COC(=O)
    [CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN; CO
    C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC
    )OCCN)O; O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
    ; COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(
    =O)OC)OCCN    		 DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE
    33010 M5D
    CHEMBL4634634    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-12-
    6-15(12)19(27)26-5-4-25(1
    0-13(26)2)17-9-21-16(7-20
    )18(23-17)14-8-22-24(3)11
    -14/h8-9,11-13,15H,4-6,10
    H2,1-3H3/t12-,13-,15-/m1/
    s1;
    GXEXIUKEWXZCEF-UMVBOHGHSA-N    		 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N
    )c(n3)c4cnn(C)c4; C[C@@H]1C[C@H]1C(=O)N2
    CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N;
    C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc
    (C#N)c(n3)c4cnn(C)c4; c1(nc(cnc1C#N)N2CC
    (N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4; CC1CC
    1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C
    #N    		 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
    33011 M5E
    ZINC000032007013    		 3 C11 H15 N O InChI=1S/C11H15NO/c13-11(
    10-7-4-8-12-10)9-5-2-1-3-
    6-9/h1-3,5-6,10-13H,4,7-8
    H2/t10-,11-/m0/s1;
    YPMHBZQROFTOSU-QWRGUYRKSA-N    		 c1ccc(cc1)C(C2CCCN2)O; O[CH]([CH]1CCCN1)
    c2ccccc2; c1ccc(cc1)[C@@H]([C@@H]2CCCN2)
    O; O[C@H]([C@@H]1CCCN1)c2ccccc2    		 (~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol
    33012 M5F
    ZINC000263621327    		 2 C7 H11 F N4 O2 InChI=1S/C7H11FN4O2/c8-5-
    3-12(2-4(10)1-9)7(14)11-6
    (5)13/h3-4H,1-2,9-10H2,(H
    ,11,13,14)/t4-/m0/s1;
    ZBKWVMMCABYTAU-BYPYZUCNSA-N    		 FC1=CN(C(=O)NC1=O)CC(N)CN; NC[CH](N)CN1C
    =C(F)C(=O)NC1=O; NC[C@H](N)CN1C=C(F)C(=O
    )NC1=O; C1=C(C(=O)NC(=O)N1CC(CN)N)F; C1=
    C(C(=O)NC(=O)N1C[C@H](CN)N)F    		 1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
    33013 M5H 1 C10 H12 N4 InChI=1S/C10H12N4/c1-2-4-
    8-7(3-1)9(14-13-8)10-11-5
    -6-12-10/h1-4,10-12H,5-6H
    2,(H,13,14);
    UPWGIYRWPULZDG-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]n2)C3NCCN3; C1CNC(N1)c2
    [nH]nc3ccccc23    		 3-imidazolidin-2-yl-2~{H}-indazole
    33014 M5I 1 C14 H13 Cl N2 O InChI=1S/C14H13ClN2O/c1-1
    0-5-6-16-9-11(10)7-14(18)
    17-13-4-2-3-12(15)8-13/h2
    -6,8-9H,7H2,1H3,(H,17,18);
    VKQLRXLEZSWDDW-UHFFFAOYSA-N    		 Cc1ccncc1CC(=O)Nc2cccc(c2)Cl; O=C(Cc1cnc
    cc1C)Nc1cccc(Cl)c1; Cc1ccncc1CC(=O)Nc2cc
    cc(Cl)c2    		 N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
    33015 M5J
    ZINC000015671040    		 2 C15 H20 F N O InChI=1S/C15H20FNO/c1-15(
    2,3)14(18)17-9-5-8-13(17)
    11-6-4-7-12(16)10-11/h4,6
    -7,10,13H,5,8-9H2,1-3H3/t
    13-/m0/s1;
    KAKAXRVKJWUSTC-ZDUSSCGKSA-N    		 CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F; CC(
    C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2; c2cc(c
    c(C1N(CCC1)C(C(C)(C)C)=O)c2)F; CC(C)(C)C
    (=O)N1CCCC1c2cccc(c2)F; CC(C)(C)C(=O)N1C
    CC[CH]1c2cccc(F)c2    		 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
    33016 M5K
    CHEMBL2011275
    ZINC000001646696    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    10(11)12-9-5-3-2-4-8(7)9/
    h2-6H,1H3,(H2,11,12);
    LAKQBTPNPXHTNB-UHFFFAOYSA-N    		 Cc1cc(N)nc2ccccc12; Cc1cc(nc2c1cccc2)N 4-METHYLQUINOLIN-2-AMINE
    33017 M5L
    CHEMBL5182377    		 9 C14 H21 F2 N3 InChI=1S/C14H21F2N3/c1-11
    -9-12(18-13(17)10-11)3-2-
    6-19-7-4-14(15,16)5-8-19/
    h9-10H,2-8H2,1H3,(H2,17,1
    8);
    QUDAAAGCJFIIKZ-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1; Cc1cc(C
    CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(nc(c1)N)
    CCCN2CCC(CC2)(F)F    		 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
    33018 M5M
    ZINC000058631865    		 0 C11 H17 N4 O8 P InChI=1S/C11H17N4O8P/c1-5
    (16)13-8-9(17)6(4-22-24(1
    9,20)21)23-10(8)15-3-2-7(
    12)14-11(15)18/h2-3,6,8-1
    0,17H,4H2,1H3,(H,13,16)(H
    2,12,14,18)(H2,19,20,21)/
    t6-,8-,9-,10-/m1/s1;
    WPJHNTZXIXFENS-PEBGCTIMSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC
    (=NC2=O)N)COP(=O)(O)O)O; CC(=O)N[C@@H]1[
    C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C
    C(=NC2=O)N; CC(=O)NC1C(C(OC1N2C=CC(=NC2=
    O)N)COP(=O)(O)O)O; O=C1N=C(N)C=CN1C2OC(C
    (O)C2NC(=O)C)COP(=O)(O)O; CC(=O)N[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC
    2=O)N    		 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
    33019 M5N 1 C11 H16 N2 O InChI=1S/C11H16N2O/c1-7(2
    )10-8-5-3-4-6-9(8)12-11(1
    4)13-10/h7-8H,3-6H2,1-2H3
    /t8-/m0/s1;
    HEXVASBLYUHGSF-QMMMGPOBSA-N    		 CC(C)C1=NC(=O)N=C2C1CCCC2; CC(C)C1=NC(=O
    )N=C2CCCC[C@H]12; CC(C)C1=NC(=O)N=C2CCCC
    [CH]12    		 4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
    33020 M5O
    CHEMBL200715
    ZINC000000119985    		 1 C15 H14 O6 InChI=1S/C15H14O6/c16-8-4
    -11(18)9-6-13(20)15(21-14
    (9)5-8)7-1-2-10(17)12(19)
    3-7/h1-5,13,15-20H,6H2/t1
    3-,15+/m1/s1;
    PFTAWBLQPZVEMU-HIFRSBDPSA-N    		 c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O
    )O)O)O; c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)
    O)O)O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3c
    cc(O)c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1
    c3ccc(O)c(O)c3    		 (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol;
    (-)-catechin
    33021 M5P
    DB08161
    ZINC000013472467    		 2 C12 H16 O2 S InChI=1S/C12H16O2S/c13-12
    (14)11(9-15)8-4-7-10-5-2-
    1-3-6-10/h1-3,5-6,11,15H,
    4,7-9H2,(H,13,14)/t11-/m1
    /s1;
    HEPZYEZEUMVYDV-LLVKDONJSA-N    		 c1ccc(cc1)CCC[C@H](CS)C(=O)O; c1ccc(cc1)
    CCCC(CS)C(=O)O; OC(=O)[CH](CS)CCCc1ccccc
    1; OC(=O)[C@@H](CS)CCCc1ccccc1; O=C(O)C(
    CCCc1ccccc1)CS    		 (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
    33022 M5Q 0 C11 H18 N3 O8 P InChI=1S/C11H18N3O8P/c1-5
    (22-23(17,18)19)8-7(15)9(
    20-2)10(21-8)14-4-3-6(12)
    13-11(14)16/h3-5,7-10,15H
    ,1-2H3,(H2,12,13,16)(H2,1
    7,18,19)/t5-,7+,8+,9+,10+
    /m0/s1;
    OBLDPPWBFVCFRR-BOHATCBPSA-N    		 C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C
    =CC(=NC2=O)N)OC)O)OP(=O)(O)O; CO[C@@H]1[
    C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)[C@H
    ](C)O[P](O)(O)=O; CO[CH]1[CH](O)[CH](O[C
    H]1N2C=CC(=NC2=O)N)[CH](C)O[P](O)(O)=O;
    CC(C1C(C(C(O1)N2C=CC(=NC2=O)N)OC)O)OP(=O
    )(O)O    		 [(1S)-1-[(2S,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate
    33023 M5R
    CHEMBL5095164
    DB21547    		 1 C17 H24 F N3 O4 S InChI=1S/C17H24FN3O4S/c1-
    10(2)5-6-19-12-4-3-11-7-1
    4(22)17(16(18)13(11)8-12)
    21-9-15(23)20-26(21,24)25
    /h7,10,12,19,22H,3-6,8-9H
    2,1-2H3,(H,20,23)/t12-/m1
    /s1;
    DVFCRTGTEXUFIN-GFCCVEGCSA-N    		 CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O
    )=O)c(F)c2C1; O=C1CN(c2c(F)c3CC(NCCC(C)C
    )CCc3cc2O)S(=O)(=O)N1; CC(C)CCN[C@@H]1CC
    c2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O; CC(
    C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)
    =O)c(F)c2C1; CC(C)CCNC1CCc2cc(c(c(c2C1)F
    )N3CC(=O)NS3(=O)=O)O    		 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    33024 M5T
    CHEMBL220940
    DB04243
    ZINC000013519607    		 1 C10 H17 N2 O15 P3 InChI=1S/C10H17N2O15P3/c1
    -4-2-12(10(16)11-8(4)15)9
    -7(14)6(13)5(25-9)3-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h2,5-7,9,13-14H,
    3H2,1H3,(H,20,21)(H,22,23
    )(H,11,15,16)(H2,17,18,19
    )/t5-,6-,7-,9-/m1/s1;
    RZCIEJXAILMSQK-JXOAFFINSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    ; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O)O; C(OP(=O)(O)OP(
    O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O
    )=O)O2)O)O; CC1=CN([CH]2O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)
    C(=O)NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C
    @H]2O)C(=O)NC1=O    		 5-Methyluridine triphosphate
    33025 M5U 1 C38 H42 N2 O12 InChI=1S/C38H42N2O12/c1-5
    -17-27(41)33(37(45)47-3)2
    9-19-13-9-7-11-15-22-32-4
    0-26(24-50-32)36(44)52-30
    (34(38(46)48-4)28(42)18-6
    -2)20-14-10-8-12-16-21-31
    -39-25(23-49-31)35(43)51-
    29/h5-18,21-24,27-30,33-3
    4,41-42H,19-20H2,1-4H3/b1
    1-7+,12-8+,13-9-,14-10-,1
    7-5+,18-6+,21-16+,22-15+/
    t27-,28-,29-,30-,33-,34-/
    m0/s1;
    ILLJCNVLLYJJLU-RNYWGXLASA-N    		 COC(=O)[C@@H]([C@@H](O)\C=C\C)[C@@H]1C\C
    =C/C=C/C=C/c2occ(n2)C(=O)O[C@@H](C\C=C/C
    =C/C=C/c3occ(n3)C(=O)O1)[C@H]([C@@H](O)\
    C=C\C)C(=O)OC; CC=CC(C(C1CC=CC=CC=Cc2nc(
    co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C
    (C(C=CC)O)C(=O)OC)C(=O)OC)O; C/C=C/[C@H]
    (O)[C@H](C(=O)OC)[C@H]1OC(=O)c2nc(oc2)/C
    =C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=
    C/C=C\C1)[C@@H](C(=O)OC)[C@@H](O)/C=C/C;
    COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=C
    c2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C
    (=O)O1)[CH]([CH](O)C=CC)C(=O)OC    		 dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate);
    methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate
    33026 M5V
    CHEMBL4648691    		 1 C21 H17 Cl N6 InChI=1S/C21H17ClN6/c22-1
    6-4-1-5-17(7-16)27-12-19-
    8-18(27)13-28(19)21-15(9-
    23)11-25-20(26-21)14-3-2-
    6-24-10-14/h1-7,10-11,18-
    19H,8,12-13H2/t18-,19-/m0
    /s1;
    LYMCCCUAFBZMES-OALUTQOASA-N    		 c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cc
    cnc5)C#N; Clc1cccc(c1)N2C[CH]3C[CH]2CN3c
    4nc(ncc4C#N)c5cccnc5; Clc1cccc(c1)N2C[C@
    @H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5; c1c
    c(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n
    4)c5cccnc5)C#N; C1N(C2CC1N(C2)c3cc(ccc3)
    Cl)c5nc(c4cnccc4)ncc5C#N    		 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
    33027 M5W
    CHEMBL4440460    		 2 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c1-15
    (2,3)19-13(16)11(14(17)20
    )12(18-19)9-6-5-7-10(8-9)
    21-4/h5-8H,16H2,1-4H3,(H2
    ,17,20);
    QDGDUSBCURLURJ-UHFFFAOYSA-N    		 COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C;
    CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N    		 5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide
    33028 M5X 1 C8 H8 N2 O4 S InChI=1S/C8H8N2O4S/c9-15(
    13,14)4-1-2-6-5(3-4)7(11)
    8(12)10-6/h1-3,7,11H,(H,1
    0,12)(H2,9,13,14)/t7-/m0/
    s1;
    KJMQFACDQCJBET-ZETCQYMHSA-N    		 c1cc2c(cc1S(=O)(=O)N)C(C(=O)N2)O; N[S](=
    O)(=O)c1ccc2NC(=O)[CH](O)c2c1; NS(=O)(=O
    )c1cc2c(cc1)NC(=O)C2O; c1cc2c(cc1S(=O)(=
    O)N)[C@@H](C(=O)N2)O; N[S](=O)(=O)c1ccc2
    NC(=O)[C@@H](O)c2c1    		 (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
    33029 M5Y
    ZINC000000409200    		 0 C7 H7 F2 N InChI=1S/C7H7F2N/c8-6-2-1
    -5(4-10)7(9)3-6/h1-3H,4,1
    0H2;
    QDZZDVQGBKTLHV-UHFFFAOYSA-N    		 C(c1ccc(F)cc1F)N; NCc1ccc(F)cc1F; c1cc(c
    (cc1F)F)CN    		 1-(2,4-difluorophenyl)methanamine
    33030 M5Z
    ZINC000263620627    		 0 C32 H53 N5 O14 InChI=1S/C32H53N5O14/c33-
    9-15-22(40)23(41)19(36)30
    (45-15)50-27-16(10-38)46-
    32(25(27)43)51-29-21(39)1
    3(34)8-14(35)26(29)49-31-
    20(37)24(42)28-17(47-31)1
    1-44-18(48-28)7-6-12-4-2-
    1-3-5-12/h1-5,13-32,38-43
    H,6-11,33-37H2/t13-,14+,1
    5+,16-,17-,18-,19-,20-,21
    +,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31-,32+/m1/s
    1;
    JVOSAEIJIXVWJU-TZWNKDFKSA-N    		 c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C
    @@H]([C@H]([C@H](O3)O[C@@H]4[C@H](C[C@H]
    ([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H]([C@H]
    (O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H
    ](O6)CN)O)O)N)O)O)N)N)N)O; c1ccc(cc1)CCC
    2OCC3C(O2)C(C(C(O3)OC4C(CC(C(C4OC5C(C(C(
    O5)CO)OC6C(C(C(C(O6)CN)O)O)N)O)O)N)N)N)O
    ; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH]
    3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]5
    CO[CH](CCc6ccccc6)O[CH]5[CH](O)[CH]4N)[C
    H]2O)[CH](N)[CH](O)[CH]1O; NC[C@@H]1O[C@
    H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@
    @H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@
    @H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[
    C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1
    O; O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1O
    C(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)
    CCc6ccccc6    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside
    33031 M60 0 C32 H41 N5 O11 InChI=1S/C32H41N5O11/c1-2
    0(2)28(35-29(44)23(13-14-
    26(40)41)34-32(47)48-19-2
    2-11-7-4-8-12-22)31(46)36
    -37(18-27(42)43)25(39)17-
    24(38)30(45)33-16-15-21-9
    -5-3-6-10-21/h3-12,20,23-
    24,28,38H,13-19H2,1-2H3,(
    H,33,45)(H,34,47)(H,35,44
    )(H,36,46)(H,40,41)(H,42,
    43)/t23-,24-,28-/m0/s1;
    WAYWBQVKFMZBCU-QONNDPFASA-N    		 CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC
    c1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C
    (=O)NCCc2ccccc2; CC(C)C(C(=O)NN(CC(=O)O)
    C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=
    O)O)NC(=O)OCc2ccccc2; CC(C)[CH](NC(=O)[C
    H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(
    O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2; CC(C
    )[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=
    O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(
    =O)OCc2ccccc2; O=C(NCCc1ccccc1)C(O)CC(=O
    )N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(
    =O)O)C(C)C)CC(=O)O    		 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;
    Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph
    33032 M61
    CHEMBL1802917
    ZINC000072139828    		 1 C28 H32 N6 O5 S InChI=1S/C28H32N6O5S/c1-3
    3(17-24-18-38-10-11-39-24
    )40(36,37)32-22-4-2-19-3-
    5-27-26(28(35)25(19)13-22
    )12-20(14-30-27)21-15-31-
    34(16-21)23-6-8-29-9-7-23
    /h2-5,12-16,23-24,29,32H,
    6-11,17-18H2,1H3/t24-/m1/
    s1;
    IVWIPVHBADPMSP-XMMPIXPASA-N    		 CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c
    4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6; CN(C[CH]
    1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(
    =O)c3c2)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1CO
    CCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4
    C=C3)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1COCCO
    1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c
    2)c5cnn(c5)C6CCNCC6; O=C4c1cc(ccc1C=Cc5n
    cc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC
    6OCCOC6)C    		 N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
    33033 M62
    CHEMBL4091981    		 4 C16 H14 F N3 InChI=1S/C16H14FN3/c17-13
    -2-1-3-14(9-13)19-10-11-4
    -5-12-6-7-16(18)20-15(12)
    8-11/h1-9,19H,10H2,(H2,18
    ,20);
    UVVDQBVYPPCDJF-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1; n1c2c(cc
    c1N)ccc(c2)CNc3cc(ccc3)F; c1cc(cc(c1)F)N
    Cc2ccc3ccc(nc3c2)N    		 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
    33034 M63 3 C42 H49 Cl N8 O6 S InChI=1S/C42H49ClN8O6S/c4
    3-33-2-1-3-36(26-33)58(56
    ,57)49-38-25-30-10-14-35(
    15-11-30)47-40(53)17-19-5
    1-22-20-50(21-23-51)18-16
    -39(52)46-34-12-8-29(9-13
    -34)24-37(48-42(38)55)41(
    54)45-28-32-6-4-31(27-44)
    5-7-32/h1-15,26,37-38,49H
    ,16-25,27-28,44H2,(H,45,5
    4)(H,46,52)(H,47,53)(H,48
    ,55)/t37-,38+/m0/s1;
    MOWPRAIYZNOARA-QPPIDDCLSA-N    		 c1cc(cc(c1)Cl)S(=O)(=O)N[C@@H]2Cc3ccc(cc
    3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H]
    (NC2=O)C(=O)NCc6ccc(cc6)CN)CC4; NCc1ccc(
    CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)C
    CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc(
    Cl)c6)C(=O)N2)cc5)cc3)cc1; c1cc(cc(c1)Cl
    )S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CC
    C(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc
    6)CN)CC4; NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC
    (=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c
    5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2; NCc1ccc
    (CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC
    C(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6cccc(Cl)
    c6)C(=O)N2)cc5)cc3)cc1    		 (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
    33035 M64 0 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-7-
    4-2-3-5-12(7)9(13)6-8(11)
    10(14)15/h7-8H,2-6,11H2,1
    H3,(H,14,15)/t7-,8-/m0/s1;
    QRGCQWGDUNCKGH-YUMQZZPRSA-N    		 C[C@H]1CCCCN1C(=O)C[C@@H](C(=O)O)N; CC1C
    CCCN1C(=O)CC(C(=O)O)N; C[C@H]1CCCCN1C(=O
    )C[C@H](N)C(O)=O; C[CH]1CCCCN1C(=O)C[CH]
    (N)C(O)=O; C1CCN(C(C)C1)C(CC(C(=O)O)N)=O    		 (2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid
    33036 M65 2 C12 H20 N2 O2 InChI=1S/C12H20N2O2/c1-2-
    16-12(15)7-5-3-4-6-9-14-1
    0-8-13-11-14/h8,10-11H,2-
    7,9H2,1H3;
    IGQBGUMGRVQYDB-UHFFFAOYSA-N    		 CCOC(=O)CCCCCCn1ccnc1 ethyl 7-imidazol-1-ylheptanoate
    33037 M66
    ZINC000058631870    		 1 C40 H58 N6 O6 InChI=1S/C40H58N6O6/c1-8-
    14-28(34(48)36(50)41-18-9
    -2)42-35(49)33-31-27(40(3
    1,6)7)22-46(33)37(51)32(2
    6-20-24-15-10-11-16-25(24
    )21-26)44-38(52)43-29(39(
    3,4)5)23-45-19-13-12-17-3
    0(45)47/h9-11,15-16,26-29
    ,31-33H,2,8,12-14,17-23H2
    ,1,3-7H3,(H,41,50)(H,42,4
    9)(H2,43,44,52)/t27-,28-,
    29+,31-,32-,33-/m0/s1;
    CRMSMBCBPAEBQR-MUIHSLIFSA-N    		 CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[
    C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3Cc4c
    cccc4C3)NC(=O)N[C@H](CN5CCCCC5=O)C(C)(C)
    C; CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)
    [CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4
    Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CCC[
    C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[
    C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C)
    C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CC
    CC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN
    1C(=O)C(C3Cc4ccccc4C3)NC(=O)NC(CN5CCCCC5
    =O)C(C)(C)C    		 (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
    33038 M67
    ZINC000095921231    		 1 C25 H38 N6 O3 InChI=1S/C25H38N6O3/c1-2-
    13-28-21(32)16-29-22(18-6
    -4-3-5-7-18)25(34)31-14-1
    2-20(31)24(33)30-15-17-8-
    10-19(11-9-17)23(26)27/h8
    -11,18,20,22,29H,2-7,12-1
    6H2,1H3,(H3,26,27)(H,28,3
    2)(H,30,33)/t20-,22+/m0/s
    1;
    YEOMROVWVBLQCS-RBBKRZOGSA-N    		 CCCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NC
    c3ccc(cc3)C(=N)N; CCCNC(=O)CN[C@H](C1CCC
    CC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)
    =N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)
    C(NCC(=O)NCCC)C2CCCCC2)CC3; CCCNC(=O)CN[
    CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(
    cc3)C(N)=N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C
    @@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NCC
    C)\N    		 (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE
    33039 M68
    CHEMBL3139682
    ZINC000098209150    		 2 C19 H20 Cl N3 InChI=1S/C19H20ClN3/c20-1
    7-3-1-2-14(12-17)8-10-22-
    11-9-15-4-5-16-6-7-19(21)
    23-18(16)13-15/h1-7,12-13
    ,22H,8-11H2,(H2,21,23);
    LTZZOZXCYRCKFV-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1; Clc1
    cccc(c1)CCNCCc2cc3nc(ccc3cc2)N; c1cc(cc(
    c1)Cl)CCNCCc2ccc3ccc(nc3c2)N    		 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
    33040 M69 1 C13 H11 Cl O3 InChI=1S/C13H11ClO3/c14-1
    0-3-1-8(2-4-10)9-5-12(16)
    11(7-15)13(17)6-9/h1-4,7,
    9,15H,5-6H2/b11-7-/t9-/m0
    /s1;
    ZUPIYVJLAOGIAC-MKVDPYIPSA-N    		 c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl; O[CH]
    =[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; O[
    CH]=[C]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; C
    lc1ccc(cc1)C1CC(=O)/C(=C\O)C(=O)C1    		 5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione
    33041 M6A
    ZINC000263621021    		 1 C33 H57 N5 O10 InChI=1S/C33H57N5O10/c1-1
    2-16-44-25-20(5)24(46-30(
    41)37-15-14-36-28(34)38-2
    9(40)35-11)21(6)27(39)45-
    22(13-2)33(10,43)26-19(4)
    23(47-31(7,8)48-26)18(3)1
    7-32(25,9)42/h1,18-26,42-
    43H,13-17H2,2-11H3,(H,37,
    41)(H4,34,35,36,38,40)/t1
    8-,19+,20+,21-,22-,23+,24
    +,25-,26-,32-,33-/m1/s1;
    SBGLRABPWTXSFY-LHLJHVOGSA-N    		 [H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C
    @](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](
    OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C
    )O)OCC#C)C)/NC(=O)NC; CNC(N\C(=N)NCCNC(O
    C2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)
    C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O; CCC1C(
    C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC
    (=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C
    )(C)O; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=
    O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C
    )[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@
    H]([C@H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH](
    C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[C
    H](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O
    [CH]([CH]2C)[C]1(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate
    33042 M6B
    ZINC000263620355    		 2 C34 H59 N5 O10 InChI=1S/C34H59N5O10/c1-1
    2-17-45-26-21(5)25(47-31(
    42)38-16-14-15-37-29(35)3
    9-30(41)36-11)22(6)28(40)
    46-23(13-2)34(10,44)27-20
    (4)24(48-32(7,8)49-27)19(
    3)18-33(26,9)43/h1,19-27,
    43-44H,13-18H2,2-11H3,(H,
    38,42)(H4,35,36,37,39,41)
    /t19-,20+,21+,22-,23-,24+
    ,25+,26-,27-,33-,34-/m1/s
    1;
    DJXCCVYRAMGGTR-CTVLDKPJSA-N    		 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O
    )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2
    )(C)C)C)(C)O; CC[CH]1OC(=O)[CH](C)[CH](O
    C(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#
    C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([C
    H]2C)[C]1(C)O; CNC(N\C(=N)NCCCNC(OC2C(C)
    C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(
    C2C)OCC#C)(O)C)CC)=O)=O)=O; [H]/N=C(\NCC
    CNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([
    C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H
    ]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)
    /NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@@H](
    OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](
    OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C
    )O[C@H]([C@H]2C)[C@]1(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
    33043 M6D
    ZINC000003869397    		 12 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6-
    /m1/s1;
    NBSCHQHZLSJFNQ-RWOPYEJCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O
    )O)O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(
    O)=O)[CH](O)[CH](O)[CH]1O; O[C@@H]1O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1
    O; C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=
    P(O)(O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-beta-D-mannopyranose;
    beta-D-mannose-6-phosphate;
    6-O-phosphono-beta-D-mannose;
    6-O-phosphono-D-mannose;
    6-O-phosphono-mannose
    33044 M6E
    ZINC000263620247    		 1 C38 H67 N5 O10 InChI=1S/C38H67N5O10/c1-1
    2-21-49-30-25(5)29(51-35(
    46)42-20-18-16-14-15-17-1
    9-41-33(39)43-34(45)40-11
    )26(6)32(44)50-27(13-2)38
    (10,48)31-24(4)28(52-36(7
    ,8)53-31)23(3)22-37(30,9)
    47/h1,23-31,47-48H,13-22H
    2,2-11H3,(H,42,46)(H4,39,
    40,41,43,45)/t23-,24+,25+
    ,26-,27-,28+,29+,30-,31-,
    37-,38-/m1/s1;
    AQAYUMFDPSWMFV-BLJMIVIQSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCN
    C(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O
    )C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(
    C)O; CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(
    CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C
    )C(C2C)OCC#C)C)=N)=O; CC[C@H]1OC(=O)[C@H
    ](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)
    [C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C
    )[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
    ; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(
    =O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C
    )OC(O2)(C)C)C)(C)O; [H]/N=C(/NCCCCCCCNC(
    =O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]
    2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)
    CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(
    =O)NC    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate
    33045 M6F
    ZINC000263620281    		 1 C31 H55 N5 O10 InChI=1S/C31H55N5O10/c1-1
    0-15-44-25-19(5)23(46-29(
    41)35-14-12-13-34-27(32)3
    6-28(40)33-9)20(6)26(39)4
    5-21(11-2)31(8,43)24(38)1
    8(4)22(37)17(3)16-30(25,7
    )42/h1,17-25,37-38,42-43H
    ,11-16H2,2-9H3,(H,35,41)(
    H4,32,33,34,36,40)/t17-,1
    8+,19+,20-,21-,22+,23+,24
    -,25-,30-,31-/m1/s1;
    BOCNNNRHDZJQLM-BKUHWZEQSA-N    		 CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O
    )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O
    )(C)O; N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O
    )C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\
    C(=N)NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@
    @H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@
    @H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C
    @H](C)[C@@H](O)[C@]1(C)O; [H]/N=C(\NCCCN
    C(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@
    @H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]
    1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)N
    C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC
    (=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)
    C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O    		 (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
    33046 M6G
    ZINC000263620597    		 2 C36 H63 N5 O10 InChI=1S/C36H63N5O10/c1-1
    2-19-47-28-23(5)27(49-33(
    44)40-18-16-14-15-17-39-3
    1(37)41-32(43)38-11)24(6)
    30(42)48-25(13-2)36(10,46
    )29-22(4)26(50-34(7,8)51-
    29)21(3)20-35(28,9)45/h1,
    21-29,45-46H,13-20H2,2-11
    H3,(H,40,44)(H4,37,38,39,
    41,43)/t21-,22+,23+,24-,2
    5-,26+,27+,28-,29-,35-,36
    -/m1/s1;
    JESMGDFXUFCWJZ-DREZOQDVSA-N    		 [H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H]
    ([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@
    H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C
    )(C)O)OCC#C)C)/NC(=O)NC; CC[C@H]1OC(=O)[
    C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC
    )[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](
    C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)
    O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC
    NC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(
    O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1
    (C)O; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C
    )OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O
    )C)OC(O2)(C)C)C)(C)O; C2(OC(C(C)(O)C1C(C
    )C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCC
    CCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate
    33047 M6H 3 C10 H14 N2 InChI=1S/C10H14N2/c1-2-4-
    9(5-3-1)8-10-11-6-7-12-10
    /h1-5,10-12H,6-8H2;
    LTEPGIINKCRXHL-UHFFFAOYSA-N    		 c1ccc(cc1)CC2NCCN2; C1CNC(Cc2ccccc2)N1 2-(phenylmethyl)imidazolidine
    33048 M6I
    CHEMBL1356063
    ZINC000000476782    		 1 C12 H10 Cl N3 O InChI=1S/C12H10ClN3O/c13-
    9-3-1-4-10(7-9)15-12(17)1
    6-11-5-2-6-14-8-11/h1-8H,
    (H2,15,16,17);
    QGLBBAUVPATXPV-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)Nc2cccnc2; Clc1cccc(
    NC(=O)Nc2cccnc2)c1; O=C(Nc1cccnc1)Nc1ccc
    c(Cl)c1    		 N-(3-chlorophenyl)-N'-(pyridin-3-yl)urea
    33049 M6J 0 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c15-1
    1(14(18)19)9-13(17)16-8-4
    -7-12(16)10-5-2-1-3-6-10/
    h1-3,5-6,11-12H,4,7-9,15H
    2,(H,18,19)/t11-,12+/m0/s
    1;
    NLDYOOGTZZVPGN-NWDGAFQWSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CC(C(=O)O)N; C2C(c
    1ccccc1)N(C(CC(C(=O)O)N)=O)CC2; N[C@@H](
    CC(=O)N1CCC[C@@H]1c2ccccc2)C(O)=O; c1ccc
    (cc1)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)N; N
    [CH](CC(=O)N1CCC[CH]1c2ccccc2)C(O)=O    		 (2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid
    33050 M6K 4 C17 H23 N5 O3 InChI=1S/C17H23N5O3/c18-1
    7(19)13-3-1-12(2-4-13)15-
    9-14(25-20-15)10-21-5-7-2
    2(8-6-21)11-16(23)24/h1-4
    ,14H,5-11H2,(H3,18,19)(H,
    23,24)/t14-/m0/s1;
    PVEFTZIPFNAHCU-AWEZNQCLSA-N    		 NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(
    O)=O)C2; NC(=N)c1ccc(cc1)C2=NO[C@H](CN3C
    CN(CC3)CC(O)=O)C2; [H]/N=C(\c1ccc(cc1)C2
    =NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N; O=C(
    O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
    ; c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)
    C(=N)N    		 (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
    33051 M6L 4 C26 H36 N4 O5 InChI=1S/C26H36N4O5/c1-4-
    10-21(23(31)25(33)28-16-2
    0-13-8-9-14-27-20)29-24(3
    2)22(15-18(2)3)30-26(34)3
    5-17-19-11-6-5-7-12-19/h5
    -9,11-14,18,21-23,31H,4,1
    0,15-17H2,1-3H3,(H,28,33)
    (H,29,32)(H,30,34)/t21-,2
    2-,23-/m0/s1;
    BZCGBQKQJMICGE-VABKMULXSA-N    		 CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc
    ccc1)[C@H](O)C(=O)NCc2ccccn2; CCC[C@@H](
    [C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(
    C)C)NC(=O)OCc2ccccc2; CCCC(C(C(=O)NCc1cc
    ccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2;
    CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1cccc
    c1)[CH](O)C(=O)NCc2ccccn2    		 (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
    33052 M6M
    CHEMBL4461010    		 28 C25 H31 F2 N5 O5 InChI=1S/C25H31F2N5O5/c1-
    14-6-4-5-9-32(14)22(33)12
    -20(30-25(36)21-10-15(2)3
    7-31-21)24(35)29-16(3)23(
    34)28-13-17-7-8-18(26)11-
    19(17)27/h7-8,10-11,14,16
    ,20H,4-6,9,12-13H2,1-3H3,
    (H,28,34)(H,29,35)(H,30,3
    6)/t14-,16-,20-/m0/s1;
    XOTJQAONWIKZEB-UVFQYZLESA-N    		 c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O
    )C)=O)CC(N3C(C)CCCC3)=O)C; C[CH]1CCCCN1C
    (=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)
    C(=O)NCc3ccc(F)cc3F; C[C@H]1CCCCN1C(=O)C
    [C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(
    =O)NCc3ccc(F)cc3F; Cc1cc(no1)C(=O)N[C@@H
    ](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(
    =O)NCc3ccc(cc3F)F; Cc1cc(no1)C(=O)NC(CC(
    =O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F
    )F    		 N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
    33053 M6N
    ZINC000034099990    		 2 C8 H7 N3 O InChI=1S/C8H7N3O/c1-5-10-
    7-4-9-3-2-6(7)8(12)11-5/h
    2-4H,1H3,(H,10,11,12);
    ZZGGQKRBGZEHKC-UHFFFAOYSA-N    		 CC1=Nc2cnccc2C(=O)N1 2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    33054 M6O 2 C16 H30 Al Mo6 N O25 InChI=1S/C16H30NO4.Al.6Mo
    .12H2O.9O/c1-2-3-4-5-6-7-
    8-9-10-11-15(21)17-16(12-
    18,13-19)14-20;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;/h2-14H2
    ,1H3,(H,17,21);;;;;;;;12*
    1H2;;;;;;;;;/q;;6*+2;;;;;
    ;;;;;;;;;;;;;;;;/p-12;
    DDMPEGDABTWEPM-UHFFFAOYSA-B    		 CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33
    (O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[
    Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O
    ])[O])([O])[O])([O])[O])([O])[O])([O])[O
    ]; O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(
    =O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89
    O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79
    C1)[O]%10%11C2; O.O.O.O.O.O.O.O.O.O.O.O.
    CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]3
    6O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[
    Al]4(O6)([O]79C1)[O]%10%11C2    		 lauric acid functionalized hexamolybdoaluminate
    33055 M6P
    DB02900
    ZINC000004096188    		 42 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-PQMKYFCFSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@H](O)[C@@H]1O; C([C@@H]1[C@H]([C
    @@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O;
    C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(
    O)(O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-mannopyranose;
    ALPHA-D-MANNOSE-6-PHOSPHATE;
    6-O-phosphono-alpha-D-mannose;
    6-O-phosphono-D-mannose;
    6-O-phosphono-mannose
    33056 M6Q
    CHEMBL4595444    		 2 C20 H25 N5 O2 InChI=1S/C20H25N5O2/c21-1
    6(11-14-5-2-1-3-6-14)20(2
    7)25-10-4-7-17(25)19(26)2
    4-13-15-8-9-23-18(22)12-1
    5/h1-3,5-6,8-9,12,16-17H,
    4,7,10-11,13,21H2,(H2,22,
    23)(H,24,26)/t16-,17+/m1/
    s1;
    LOSWCWUZWRHVLI-SJORKVTESA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    ccnc(N)c3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O
    )NCc3ccnc(c3)N)N; N[C@H](Cc1ccccc1)C(=O)
    N2CCC[C@H]2C(=O)NCc3ccnc(N)c3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(c3
    )N)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
    33057 M6R
    ZINC000003870804    		 4 C6 H16 N O8 P InChI=1S/C6H16NO8P/c7-3(1
    -8)5(10)6(11)4(9)2-15-16(
    12,13)14/h3-6,8-11H,1-2,7
    H2,(H2,12,13,14)/t3-,4-,5
    -,6-/m1/s1;
    LBNVXZROMBUNNQ-KVTDHHQDSA-N    		 N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P]
    (O)(O)=O; C([C@H]([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)N)O; C(C(C(C(C(COP(=O)(O
    )O)O)O)O)N)O; N[CH](CO)[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(
    O)C(N)CO    		 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL
    33058 M6S
    ZINC000095921403    		 1 C23 H34 N6 O3 InChI=1S/C23H34N6O3/c1-26
    -19(30)14-27-20(16-5-3-2-
    4-6-16)23(32)29-12-11-18(
    29)22(31)28-13-15-7-9-17(
    10-8-15)21(24)25/h7-10,16
    ,18,20,27H,2-6,11-14H2,1H
    3,(H3,24,25)(H,26,30)(H,2
    8,31)/t18-,20+/m0/s1;
    SDEUQAIXWAGFLP-AZUAARDMSA-N    		 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NC
    C(=O)NC)C2CCCCC2)CC3; CNC(=O)CN[C@H](C1C
    CCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(
    N)=N; CNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=
    O)NCc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1
    )CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)
    NCC(=O)NC)\N; CNC(=O)CN[CH](C1CCCCC1)C(=
    O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    33059 M6T
    DB01682    		 4 C13 H20 N4 O7 P2 S InChI=1S/C13H20N4O7P2S/c1
    -8-11(13(14)16-10(3)15-8)
    6-17-7-27-12(9(17)2)4-5-2
    3-26(21,22)24-25(18,19)20
    /h7H,4-6H2,1-3H3,(H4-,14,
    15,16,18,19,20,21,22);
    XTYXJYCWAJSHCY-UHFFFAOYSA-N    		 Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=
    O)(O)O[P@](=O)(O)[O-]; Cc1c(c(nc(n1)C)N)
    C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-];
    Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)
    ([O-])=O)c2C)c(N)n1; Cc1nc(C)c(C[n+]2csc
    (CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)
    n1    		 6'-METHYL-THIAMIN DIPHOSPHATE
    33060 M6U 1 C15 H14 F3 N3 O InChI=1S/C15H14F3N3O/c1-2
    -10-6-7-19-9-12(10)21-14(
    22)8-11-4-3-5-13(20-11)15
    (16,17)18/h3-7,9H,2,8H2,1
    H3,(H,21,22);
    WFXWGHHTPVLTRG-UHFFFAOYSA-N    		 CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F; FC(
    F)(F)c1cccc(CC(=O)Nc2cnccc2CC)n1    		 N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide
    33061 M6V
    ZINC000263620568    		 2 C35 H61 N5 O10 InChI=1S/C35H61N5O10/c1-1
    2-18-46-27-22(5)26(48-32(
    43)39-17-15-14-16-38-30(3
    6)40-31(42)37-11)23(6)29(
    41)47-24(13-2)35(10,45)28
    -21(4)25(49-33(7,8)50-28)
    20(3)19-34(27,9)44/h1,20-
    28,44-45H,13-19H2,2-11H3,
    (H,39,43)(H4,36,37,38,40,
    42)/t20-,21+,22+,23-,24-,
    25+,26+,27-,28-,34-,35-/m
    1/s1;
    IRLKKNSSXICGJE-BWSSOXMQSA-N    		 [H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H](
    [C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H
    ](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)
    (C)O)OCC#C)C)\NC(=O)NC; N(CCCCNC(=N)/NC(
    NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1
    )(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O;
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC
    NC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@]
    (C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C
    @H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH](C)[CH
    ](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH](
    OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH
    ]([CH]2C)[C]1(C)O; CCC1C(C2C(C(C(CC(C(C(
    C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC)
    C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate
    33062 M6W
    ZINC000019686046    		 2 C6 H12 N2 O InChI=1S/C6H12N2O/c1-7-6(
    9)5-2-3-8-4-5/h5,8H,2-4H2
    ,1H3,(H,7,9)/t5-/m0/s1;
    BVOWXWSHDIGNRE-YFKPBYRVSA-N    		 CNC(=O)C1CCNC1; CNC(=O)[CH]1CCNC1; CNC(=
    O)[C@H]1CCNC1    		 (3~{S})-~{N}-methylpyrrolidine-3-carboxamide
    33063 M6X 4 C19 H20 N2 O6 InChI=1S/C19H20N2O6/c22-1
    9(20-23)5-6-21(9-13-1-3-1
    5-17(7-13)26-11-24-15)10-
    14-2-4-16-18(8-14)27-12-2
    5-16/h1-4,7-8,23H,5-6,9-1
    2H2,(H,20,22);
    BSWWAZYKBXDQTA-UHFFFAOYSA-N    		 ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
    ; c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO
    4)OCO2; ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc
    2OCOc2c1    		 N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
    33064 M6Y
    CHEMBL4518171    		 28 C29 H31 F2 N5 O5 InChI=1S/C29H31F2N5O5/c1-
    17-13-24(35-41-17)29(40)3
    4-23(15-26(37)36-12-6-9-2
    5(36)19-7-4-3-5-8-19)28(3
    9)33-18(2)27(38)32-16-20-
    10-11-21(30)14-22(20)31/h
    3-5,7-8,10-11,13-14,18,23
    ,25H,6,9,12,15-16H2,1-2H3
    ,(H,32,38)(H,33,39)(H,34,
    40)/t18-,23-,25+/m0/s1;
    ZUCKFGZJAOBNRP-VVMVZBAXSA-N    		 Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)
    C(=O)NC(C)C(=O)NCc4ccc(cc4F)F; C[C@H](NC
    (=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(
    =O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F; c1c(o
    nc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O
    )CC(N4CCCC4c3ccccc3)=O)C; Cc1cc(no1)C(=O
    )N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O
    )N[C@@H](C)C(=O)NCc4ccc(cc4F)F; C[CH](NC
    (=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)
    c3cc(C)on3)C(=O)NCc4ccc(F)cc4F    		 N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
    33065 M6Z
    CHEMBL3467551
    ZINC000095962066    		 2 C9 H8 I N3 O InChI=1S/C9H8IN3O/c1-11-9
    (14)8-6-4-5(10)2-3-7(6)12
    -13-8/h2-4H,1H3,(H,11,14)
    (H,12,13);
    RJUNKUYOTNQVNF-UHFFFAOYSA-N    		 CNC(=O)c1c2cc(ccc2[nH]n1)I; CNC(=O)c1n[n
    H]c2ccc(I)cc12    		 5-iodanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
    33066 M70 0 C9 H18 N4 O2 InChI=1S/C9H18N4O2/c10-7(
    8(14)15)5-6-1-3-13(4-2-6)
    9(11)12/h6-7H,1-5,10H2,(H
    3,11,12)(H,14,15)/t7-/m0/
    s1;
    CCTXTGQVXGVJLD-ZETCQYMHSA-N    		 C1CN(CCC1CC(C(=O)O)N)C(=N)N; N[CH](CC1CC
    N(CC1)C(N)=N)C(O)=O; N[C@@H](CC1CCN(CC1)
    C(N)=N)C(O)=O; [H]/N=C(/N)\N1CCC(CC1)C[C
    @@H](C(=O)O)N    		 (2S)-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid
    33067 M72
    ZINC000098209151    		 4 C10 H12 O4 InChI=1S/C10H12O4/c1-14-9
    (8(11)10(12)13)7-5-3-2-4-
    6-7/h2-6,8-9,11H,1H3,(H,1
    2,13)/t8-,9-/m1/s1;
    GXFJZAOTDOMEEI-RKDXNWHRSA-N    		 COC(c1ccccc1)C(C(=O)O)O; O=C(O)C(O)C(OC)
    c1ccccc1; CO[CH]([CH](O)C(O)=O)c1ccccc1;
    CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1; CO[C
    @H](c1ccccc1)[C@H](C(=O)O)O    		 (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
    33068 M73
    ZINC000083881741    		 2 C28 H40 N2 O8 S InChI=1S/C28H40N2O8S/c1-6
    -20(2)17-30(39(34,35)24-1
    4-12-23(36-4)13-15-24)18-
    26(31)25(16-22-10-8-7-9-1
    1-22)29-28(33)38-19-21(3)
    27(32)37-5/h7-15,20-21,25
    -26,31H,6,16-19H2,1-5H3,(
    H,29,33)/t20-,21-,25-,26+
    /m0/s1;
    CVWATNIEMLNMNA-KZHJIPFUSA-N    		 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=
    O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2
    )OC; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(
    C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2; CCC(C)
    CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)
    S(=O)(=O)c2ccc(cc2)OC; CC[C@H](C)CN(C[C@
    @H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(
    =O)OC)[S](=O)(=O)c2ccc(OC)cc2; CC[CH](C)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C
    )C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2    		 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
    33069 M74
    ZINC000000167492    		 2 C9 H10 O4 InChI=1S/C9H10O4/c10-7(8(
    11)9(12)13)6-4-2-1-3-5-6/
    h1-5,7-8,10-11H,(H,12,13)
    /t7-,8+/m1/s1;
    BNOUUNAFHCJIJD-SFYZADRCSA-N    		 c1ccc(cc1)C(C(C(=O)O)O)O; O[CH]([CH](O)c
    1ccccc1)C(O)=O; c1ccc(cc1)[C@H]([C@@H](C
    (=O)O)O)O; O=C(O)C(O)C(O)c1ccccc1; O[C@@
    H]([C@H](O)c1ccccc1)C(O)=O    		 (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
    33070 M75
    ZINC000068591950    		 2 C6 H9 N3 O2 S InChI=1S/C6H9N3O2S/c10-12
    (11,9-5-1-2-5)6-3-7-4-8-6
    /h3-5,9H,1-2H2,(H,7,8);
    JRINQCODSFQXLT-UHFFFAOYSA-N    		 c1c(nc[nH]1)S(=O)(=O)NC2CC2; O=[S](=O)(N
    C1CC1)c2c[nH]cn2    		 ~{N}-cyclopropyl-1~{H}-imidazole-4-sulfonamide
    33071 M76
    CHEMBL3288269
    ZINC000095920895    		 1 C17 H13 F N2 O4 InChI=1S/C17H13FN2O4/c18-
    11-7-5-10(6-8-11)9-19-15(
    21)14-12-3-1-2-4-13(12)16
    (22)20(24)17(14)23/h1-8,2
    3-24H,9H2,(H,19,21);
    KKAHXTQWSHRJRB-UHFFFAOYSA-N    		 ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)
    O; c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3c
    cc(cc3)F; Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C
    (=O)c3ccccc23    		 N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
    33072 M77
    CHEMBL38380
    DB08162
    ZINC000000006486    		 18 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c18-
    20(19,17-9-2-6-15-8-10-17
    )14-4-1-3-12-11-16-7-5-13
    (12)14/h1,3-5,7,11,15H,2,
    6,8-10H2;
    NGOGFTYYXHNFQH-UHFFFAOYSA-N    		 O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3; O=[S](
    =O)(N1CCCNCC1)c2cccc3cnccc23; c1cc2cnccc
    2c(c1)S(=O)(=O)N3CCCNCC3    		 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
    Fasudil;
    (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
    33073 M78
    ZINC000007007377    		 2 C12 H14 N2 O InChI=1S/C12H14N2O/c1-7-8
    (2)14-11-5-4-9(6-10(7)11)
    12(15)13-3/h4-6,14H,1-3H3
    ,(H,13,15);
    UKUPFXPDMYJYSN-UHFFFAOYSA-N    		 CNC(=O)c1ccc2[nH]c(C)c(C)c2c1; Cc1c([nH]
    c2c1cc(cc2)C(=O)NC)C    		 ~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
    33074 M79 1 C18 H26 Cl N3 O2 InChI=1S/C18H26ClN3O2/c1-
    18(2,21-15-6-4-3-5-7-15)1
    7(24)22-10-8-14(9-11-22)1
    3-20-16(23)12-19/h3-7,14,
    21H,8-13H2,1-2H3,(H,20,23
    );
    WCADFXCJTLAGNP-UHFFFAOYSA-N    		 CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CC
    l; CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2cc
    ccc2    		 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
    33075 M7A 0 C11 H18 N5 O7 P InChI=1S/C11H18N5O7P/c1-1
    5-4-16(10-6(15)9(12)13-3-
    14-10)11-8(18)7(17)5(23-1
    1)2-22-24(19,20)21/h3,5,7
    -8,11,17-18H,2,4H2,1H3,(H
    2,12,13,14)(H2,19,20,21)/
    t5-,7-,8-,11-/m1/s1;
    FKHMVBQIIIBSCT-IOSLPCCCSA-N    		 CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@H]2O)c3ncnc(N)c13; CN1CN(c2c1c(ncn
    2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O; CN1CN(c2c1c(ncn2)N)C3C(C(C(O3)
    COP(=O)(O)O)O)O; CN1CN([CH]2O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)c3ncnc(N)c13    		 7-methyl, adenosine-5'-monophosphate
    33076 M7B
    ZINC000004097441    		 2 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2(1
    -16-18(13,14)15)6-4(10)3(
    9)5(11)7(12)17-6/h2-12H,1
    H2,(H2,13,14,15)/t2-,3+,4
    +,5+,6-,7-/m1/s1;
    SDADNVAZGVDAIM-ZUHYCWGWSA-N    		 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H
    ](O1)O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC(
    O)C1OC(O)C(O)C(O)C1O; C(C(C1C(C(C(C(O1)O
    )O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(O)=O
    )[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; O[C@
    H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H](
    O)[C@@H](O)[C@@H]1O    		 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose;
    7-O-phosphono-D-glycero-beta-D-manno-heptose;
    7-O-phosphono-D-glycero-D-manno-heptose;
    7-O-phosphono-D-glycero-manno-heptose
    33077 M7C
    CHEMBL3310892
    ZINC000098209152    		 1 C15 H16 N2 O7 S InChI=1S/C15H16N2O7S/c18-
    6-8-9(19)10(20)11(21)15(2
    4-8)13(23)17-14(25-15)16-
    12(22)7-4-2-1-3-5-7/h1-5,
    8-11,18-21H,6H2,(H,16,17,
    22,23)/t8-,9-,10+,11-,15-
    /m1/s1;
    FROKMWINLHSJAI-XKJBLICVSA-N    		 OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccccc3)[C
    H](O)[CH](O)[CH]1O; O=C3NC(=N/C(=O)c1ccc
    cc1)/SC32OC(C(O)C(O)C2O)CO; c1ccc(cc1)C(
    =O)N=C2NC(=O)C3(S2)C(C(C(C(O3)CO)O)O)O;
    c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C
    @H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@
    H](O)[C@@H](O)[C@@H]1O    		 N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
    33078 M7D
    CHEMBL3261075
    ZINC000169335912    		 3 C21 H17 F N6 O InChI=1S/C21H17FN6O/c1-21
    (12-28-8-2-3-18(28)19(24)
    27-21)15-9-14(5-6-16(15)2
    2)26-20(29)17-7-4-13(10-2
    3)11-25-17/h2-9,11H,12H2,
    1H3,(H2,24,27)(H,26,29)/t
    21-/m0/s1;
    FZFJUKOAGOAQFB-NRFANRHFSA-N    		 C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)
    c4ccc(cn4)C#N; C[C]1(Cn2cccc2C(=N1)N)c3c
    c(NC(=O)c4ccc(cn4)C#N)ccc3F; C[C@]1(Cn2c
    ccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc
    3F; CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O
    )c4ccc(cn4)C#N; C(#N)c1cnc(cc1)C(Nc2cc(c
    (F)cc2)C4(N=C(c3cccn3C4)N)C)=O    		 N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    33079 M7E 1 C26 H37 B10 O2 InChI=1S/C26H37B10O2/c1-1
    6(21-10-11-22-18(7-4-12-2
    4(21,22)3)8-9-19-14-20(37
    )15-23(38)17(19)2)6-5-13-
    26-25-27(26)29(25)30(25)2
    8(25,26)32(26)31(26,27)33
    (27,29)35(29,30)34(28,30,
    32)36(31,32,33)35/h8-9,16
    ,20-23,37-38H,2,4-7,10-15
    H2,1,3H3/q+3/b18-8+,19-9-
    /t16-,20-,21-,22+,23+,24-
    /m1/s1;
    AHSCVXNUZMYYOY-UUSULHAXSA-N    		 C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%1
    2%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9
    %13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47
    %14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=
    CC=C%22C[CH](O)C[CH](O)C%22=C; C[C@H](CC
    C[C++]1234[B]567[B]89%10[B]%11%12%13[B]5
    8%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B
    ]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[
    C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C=
    C/%22C[C@@H](O)C[C@H](O)C/%22=C; B1234B5
    67B189B212B33%10B454B656B787B911[C+]232B
    4%105[C+2]7612CCCC(C)C1CCC2C1(CCCC2=CC=C
    1CC(CC(C1=C)O)O)C; B1234B567B189B212B33%
    10B454B656B787B911[C+]232B4%105[C+2]7612
    CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C
    2=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)C    		 1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3
    33080 M7F 4 C48 H82 O19 InChI=1S/C48H82O19/c1-21(
    9-13-31(45(4,5)61)66-43-4
    0(37(58)34(55)27(20-51)64
    -43)67-42-39(60)36(57)33(
    54)26(19-50)63-42)22-15-1
    6-46(6)28-12-10-23-24(48(
    28,8)29(52)17-47(22,46)7)
    11-14-30(44(23,2)3)65-41-
    38(59)35(56)32(53)25(18-4
    9)62-41/h10,21-22,24-43,4
    9-61H,9,11-20H2,1-8H3/t21
    -,22-,24-,25+,26+,27-,28-
    ,29-,30-,31+,32+,33+,34-,
    35-,36-,37-,38+,39+,40+,4
    1-,42-,43-,46-,47+,48-/m0
    /s1;
    QATISCJMIITVAB-QZTXXCAKSA-N    		 C[CH](CC[CH](O[CH]1O[CH](CO)[CH](O)[CH](
    O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]
    2O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH]
    (CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH
    ]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C; CC(CCC
    (C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(
    C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5C
    CC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
    ; C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]
    ([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@
    @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H
    ]3CC[C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4C
    C=C6[C@@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]
    ([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C;
    C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO)[C@
    H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]2O)C(C)(C)O)[C@@H]3CC
    [C@@]4(C)[C@@H]5CC=C6[C@H](CC[C@H](O[C@@
    H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6
    (C)C)[C@]5(C)[C@@H](O)C[C@]34C    		 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9R,10S,11S,13R,14S,17S)-17-[(2S,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
    33081 M7G
    ZINC000015521877    		 49 C11 H18 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    26-10)2-25-29(23,24)27-28
    (20,21)22/h3-4,6-7,10,17-
    18H,2H2,1H3,(H5-,12,13,14
    ,19,20,21,22,23,24)/p+1/t
    4-,6-,7-,10-/m1/s1;
    SBASPRRECYVBRF-KQYNXXCUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)(
    O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C
    1O; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(
    O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P](O)(=O
    )O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=
    O)c13; C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=
    O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)
    NC(=O)c13    		 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
    33082 M7H 4 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-14
    (26)25-10-8-16(9-11-25)20
    -12-18-21(24(20)2)22-13-1
    9(23-18)15-4-6-17(27-3)7-
    5-15/h4-7,12-13,16H,8-11H
    2,1-3H3;
    HEAGFUMRBLFGAD-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)
    C(C)=O; CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n
    3)c4ccc(cc4)OC    		 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone
    33083 M7I
    CHEMBL5194769    		 2 C13 H11 F3 N2 O2 InChI=1S/C13H11F3N2O2/c14
    -13(15,16)9-4-1-8(2-5-9)3
    -6-10-7-17-11(19)12(20)18
    -10/h1-2,4-5,7H,3,6H2,(H,
    17,19)(H,18,20);
    YIASGIMSIFVHQL-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1; O
    =C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O; c1cc
    (ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F    		 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione
    33084 M7K
    CHEMBL3139027
    ZINC000098209153    		 3 C18 H18 F N3 InChI=1S/C18H18FN3/c19-16
    -3-1-2-14(10-16)12-21-9-8
    -13-4-5-15-6-7-18(20)22-1
    7(15)11-13/h1-7,10-11,21H
    ,8-9,12H2,(H2,20,22);
    GFTZBOUXJJDHLM-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1; Fc1ccc
    c(c1)CNCCc2cc3nc(ccc3cc2)N; c1cc(cc(c1)F
    )CNCCc2ccc3ccc(nc3c2)N    		 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
    33085 M7L 1 C11 H16 N3 O8 P InChI=1S/C11H16N3O8P/c1-6
    -10(15)8(3-14-9(5-21-12)1
    1(16)17)7(2-13-6)4-22-23(
    18,19)20/h2,15H,3-5,12H2,
    1H3,(H,16,17)(H2,18,19,20
    )/b14-9+;
    ICHYGZXBYNDCFX-NTEUORMPSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c
    1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CON)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\
    CON)/C(=O)O)O    		 3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
    33086 M7M
    ZINC000098209154    		 4 C13 H23 N5 O11 P2 InChI=1S/C13H23N5O11P2/c1
    -16(2)13-14-10-7(11(21)15
    -13)17(3)5-18(10)12-9(20)
    8(19)6(28-12)4-27-31(25,2
    6)29-30(22,23)24/h6,8-9,1
    2,19-20H,4-5H2,1-3H3,(H,2
    5,26)(H,14,15,21)(H2,22,2
    3,24)/t6-,8-,9-,12-/m1/s1;
    DHQQIEJARUGVNZ-WOUKDFQISA-N    		 CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@
    H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP
    (=O)(O)O)O)O; CN(C)C1=NC(=O)C2=C(N1)N(CN
    2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[
    CH](O)[CH]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C
    )C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O;
    O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C
    (=O)N=C(N(C)C)N2)C(O)C3O    		 N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
    33087 M7N
    CHEMBL4524997
    ZINC000009874905    		 1 C21 H30 N6 O InChI=1S/C21H30N6O/c1-3-2
    5(4-2)17-19-8-6-18(7-9-19
    )16-24-21(28)27-14-12-26(
    13-15-27)20-22-10-5-11-23
    -20/h5-11H,3-4,12-17H2,1-
    2H3,(H,24,28);
    BZUHDDVBSAICQG-UHFFFAOYSA-N    		 CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncc
    cn3; CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3nc
    ccn3)cc1    		 ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
    33088 M7O
    CHEMBL561499    		 1 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c18-1
    4(19)12-8-4-5-9-13(12)17-
    15(20)16-10-11-6-2-1-3-7-
    11/h1-9H,10H2,(H,18,19)(H
    2,16,17,20);
    QCLRLHJAKXQKSY-UHFFFAOYSA-N    		 OC(=O)c1ccccc1NC(=O)NCc2ccccc2; c1ccc(cc
    1)CNC(=O)Nc2ccccc2C(=O)O    		 2-[(phenylmethyl)carbamoylamino]benzoic acid
    33089 M7P
    DB02470
    ZINC000004097442    		 31 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2(1
    -16-18(13,14)15)6-4(10)3(
    9)5(11)7(12)17-6/h2-12H,1
    H2,(H2,13,14,15)/t2-,3+,4
    +,5+,6-,7+/m1/s1;
    SDADNVAZGVDAIM-QTNLNCNHSA-N    		 O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O; C(C(C
    1C(C(C(C(O1)O)O)O)O)O)OP(=O)(O)O; O[C@H]
    (CO[P](O)(O)=O)[C@H]1O[C@H](O)[C@@H](O)[
    C@@H](O)[C@@H]1O; O[CH](CO[P](O)(O)=O)[C
    H]1O[CH](O)[CH](O)[CH](O)[CH]1O; C([C@H]
    ([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O
    )O)O)O)OP(=O)(O)O    		 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose;
    D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE;
    7-O-phosphono-D-glycero-alpha-D-manno-heptose;
    7-O-phosphono-D-glycero-D-manno-heptose;
    7-O-phosphono-D-glycero-manno-heptose
    33090 M7R 1 C37 H43 N O4 InChI=1S/C37H43NO4/c1-2-1
    4-42-34-13-8-26(19-31(36(
    40)41)18-25-6-4-3-5-7-25)
    20-32(34)24-38-35(39)30-9
    -11-33(12-10-30)37-21-27-
    15-28(22-37)17-29(16-27)2
    3-37/h3-13,20,27-29,31H,2
    ,14-19,21-24H2,1H3,(H,38,
    39)(H,40,41)/t27-,28+,29-
    ,31-,37-/m1/s1;
    XYMQLACGAYNBRX-FJRQOFADSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C
    3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O; CCCOc1cc
    c(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc
    (cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C
    5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5C
    C(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O;
    O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=
    O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6; CCCOc1
    ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c
    3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)
    C4)C5    		 (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
    33091 M7S 1 C37 H43 N O4 InChI=1S/C37H43NO4/c1-2-1
    4-42-34-13-8-26(19-31(36(
    40)41)18-25-6-4-3-5-7-25)
    20-32(34)24-38-35(39)30-9
    -11-33(12-10-30)37-21-27-
    15-28(22-37)17-29(16-27)2
    3-37/h3-13,20,27-29,31H,2
    ,14-19,21-24H2,1H3,(H,38,
    39)(H,40,41)/t27-,28+,29-
    ,31-,37-/m0/s1;
    XYMQLACGAYNBRX-JIKNKQOGSA-N    		 CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC
    (=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH
    ](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc
    2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O
    )O; CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1
    CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2]
    [CH](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc
    (cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6cccc
    c6)C(=O)O; O=C(O)C(Cc1ccccc1)Cc2cc(c(OCC
    C)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5
    )C6    		 (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
    33092 M7T
    CHEMBL4588022
    ZINC000024831519    		 1 C22 H28 N4 O2 S InChI=1S/C22H28N4O2S/c27-
    21(20-4-3-15-29-20)25-11-
    13-26(14-12-25)22(28)23-1
    6-18-5-7-19(8-6-18)17-24-
    9-1-2-10-24/h3-8,15H,1-2,
    9-14,16-17H2,(H,23,28);
    UTOUOHONUGPBCF-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3
    )CN4CCCC4; O=C(NCc1ccc(CN2CCCC2)cc1)N3CC
    N(CC3)C(=O)c4sccc4    		 ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
    33093 M7U 20 C38 H75 O8 P InChI=1S/C38H75O8P/c1-4-6
    -8-10-12-13-14-15-16-17-1
    8-24-28-32-38(40)46-36(34
    -45-47(41,42)43)33-44-37(
    39)31-27-23-20-19-22-26-3
    0-35(3)29-25-21-11-9-7-5-
    2/h35-36H,4-34H2,1-3H3,(H
    2,41,42,43)/p-2/t35-,36-/
    m1/s1;
    DHZGLVWUKHQXOO-LQFQNGICSA-L    		 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(
    C)CCCCCCCC)COP(=O)(O)O; CCCCCCCCCCCCCCCC
    (=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCC
    CC)COP(=O)(O)O; [O-]P(=O)([O-])OCC(OC(=O
    )CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C
    CCCCCCC[CH](C)CCCCCCCC)CO[P](O)(O)=O; CC
    CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC
    [C@H](C)CCCCCCCC)CO[P](O)(O)=O    		 (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate
    33094 M7V
    CHEMBL2365794
    ZINC000095598690    		 2 C10 H17 N O4 InChI=1S/C10H17NO4/c1-2-3
    -4-10(9(14)15)5-6(10)7(11
    )8(12)13/h6-7H,2-5,11H2,1
    H3,(H,12,13)(H,14,15)/t6-
    ,7-,10-/m0/s1;
    CJQORTJFEFUXDX-BYULHYEWSA-N    		 CCCC[C]1(C[CH]1[CH](N)C(O)=O)C(O)=O; CCC
    CC1(CC1C(C(=O)O)N)C(=O)O; CCCC[C@@]1(C[C
    @H]1[C@@H](C(=O)O)N)C(=O)O; CCCC[C@@]1(C
    [C@H]1[C@H](N)C(O)=O)C(O)=O; CCCCC1(C(C(
    C(O)=O)N)C1)C(O)=O    		 (1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
    33095 M7W
    CHEMBL4456056
    ZINC000009736060    		 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-15
    (25)17-4-6-18(7-5-17)23-9
    -11-24(12-10-23)20(26)22-
    14-16-3-8-19(27-2)21-13-1
    6/h3-8,13H,9-12,14H2,1-2H
    3,(H,22,26);
    IWZIKMPFQUSSMX-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(n
    c3)OC; COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc
    3)C(C)=O)cn1    		 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
    33096 M7X
    CHEMBL4784276    		 1 C14 H13 Cl N2 O InChI=1S/C14H13ClN2O/c1-1
    0-5-13(9-16-8-10)17-14(18
    )7-11-3-2-4-12(15)6-11/h2
    -6,8-9H,7H2,1H3,(H,17,18);
    BMYRQBMWNFDONV-UHFFFAOYSA-N    		 Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc1c
    c(C)cnc1)Cc1cccc(Cl)c1; Cc1cncc(NC(=O)Cc
    2cccc(Cl)c2)c1    		 2-(3-chlorophenyl)-N-(5-methylpyridin-3-yl)acetamide
    33097 M7Y 3 C19 H25 N3 O3 InChI=1S/C19H25N3O3/c1-19
    (2)13-21(15-8-4-5-9-15)18
    (24)22(19)16-10-6-3-7-14(
    16)11-12-17(23)20-25/h3,6
    -7,10-12,15,25H,4-5,8-9,1
    3H2,1-2H3,(H,20,23)/b12-1
    1+;
    ILHJFGLWWDTUKY-VAWYXSNFSA-N    		 CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3/C=C/C(=
    O)NO; CC1(CN(C(=O)N1c2ccccc2/C=C/C(=O)NO
    )C3CCCC3)C; CC1(C)CN(C2CCCC2)C(=O)N1c3cc
    ccc3C=CC(=O)NO; CC1(CN(C(=O)N1c2ccccc2C=
    CC(=O)NO)C3CCCC3)C; c1(c([C@H]=CC(=O)NO)
    cccc1)N3C(CN(C2CCCC2)C3=O)(C)C    		 (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
    33098 M7Z
    CHEMBL4290656    		 1 C20 H21 Cl N4 O InChI=1S/C20H21ClN4O/c21-
    15-6-4-14(5-7-15)20(26)22
    -16-8-9-17-18(12-16)24-19
    (23-17)13-25-10-2-1-3-11-
    25/h4-9,12H,1-3,10-11,13H
    2,(H,22,26)(H,23,24);
    BKSMGCKPKGVUHS-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC
    CCC4)Cl; Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4C
    CCCC4)[nH]c3c2    		 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
    33099 M80
    ZINC000058660571    		 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c29-2
    4(30)16-13-19-11-14-22(15
    -12-19)27-25(31)23(17-20-
    7-3-1-4-8-20)28-26(32)33-
    18-21-9-5-2-6-10-21/h1-12
    ,14-15,23H,13,16-18H2,(H,
    27,31)(H,28,32)(H,29,30)/
    t23-/m0/s1;
    UUUSYJRIAPGCQL-QHCPKHFHSA-N    		 OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=
    O)OCc3ccccc3)cc1; c1ccc(cc1)CC(C(=O)Nc2c
    cc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3; OC(=O)
    CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3c
    cccc3)cc1; O=C(O)CCc1ccc(cc1)NC(=O)C(NC(
    =O)OCc2ccccc2)Cc3ccccc3; c1ccc(cc1)C[C@@
    H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3cc
    ccc3    		 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID
    33100 M81
    ZINC000004856082    		 2 C12 H9 Cl N2 O4 InChI=1S/C12H9ClN2O4/c13-
    8-4-2-1-3-7(8)6-15-10(12(
    18)19)5-9(14-15)11(16)17/
    h1-5H,6H2,(H,16,17)(H,18,
    19);
    DUFXLIZIBVXLGN-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl;
    O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O; OC(=
    O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O    		 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
    33101 M82
    CHEMBL4444396    		 1 C20 H21 I N4 O InChI=1S/C20H21IN4O/c21-1
    5-6-4-14(5-7-15)20(26)22-
    16-8-9-17-18(12-16)24-19(
    23-17)13-25-10-2-1-3-11-2
    5/h4-9,12H,1-3,10-11,13H2
    ,(H,22,26)(H,23,24);
    BNHCQPUZQJMKRK-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC
    CCC4)I; Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCC
    CC4)[nH]c3c2    		 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
    33102 M83
    CHEMBL4648479
    ZINC000006863124    		 4 C12 H7 N O3 InChI=1S/C12H7NO3/c13-7-8
    -2-1-3-9(6-8)10-4-5-11(16
    -10)12(14)15/h1-6H,(H,14,
    15);
    ZBBYBWMLIOUQRN-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N; OC(=O)c1
    oc(cc1)c2cccc(c2)C#N    		 5-(3-cyanophenyl)furan-2-carboxylic acid
    33103 M84
    CHEMBL1234186
    ZINC000020226998    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c18-15
    (19)11-8-12-6-9-14(10-7-1
    2)17-16(20)13-4-2-1-3-5-1
    3/h1-7,9-10H,8,11H2,(H,17
    ,20)(H,18,19);
    YJZMWAPBBIMKSU-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2; c1ccc(
    cc1)C(=O)Nc2ccc(cc2)CCC(=O)O; OC(=O)CCc1
    ccc(NC(=O)c2ccccc2)cc1    		 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID
    33104 M85
    CHEMBL3736586
    ZINC000263620934    		 8 C18 H19 N3 O InChI=1S/C18H19N3O/c1-20-
    11-13-3-2-4-16(9-13)22-12
    -14-5-6-15-7-8-18(19)21-1
    7(15)10-14/h2-10,20H,11-1
    2H2,1H3,(H2,19,21);
    QFZGTQOWVVISDX-UHFFFAOYSA-N    		 CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCc1c
    ccc(OCc2ccc3ccc(N)nc3c2)c1    		 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    33105 M86
    CHEMBL2165916
    ZINC000095553552    		 2 C28 H40 N4 O7 S InChI=1S/C28H40N4O7S/c1-4
    -21(2)19-32(40(36,37)24-1
    2-10-23(38-3)11-13-24)20-
    26(33)25(18-22-8-6-5-7-9-
    22)30-28(35)39-17-16-31-1
    5-14-29-27(31)34/h5-13,21
    ,25-26,33H,4,14-20H2,1-3H
    3,(H,29,34)(H,30,35)/t21-
    ,25-,26+/m0/s1;
    KVKPWRDMMABYRK-OUIFVKKZSA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2
    =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2
    =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN
    (C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CC
    NC2=O)[S](=O)(=O)c3ccc(OC)cc3; O=S(=O)(c
    1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2
    C(=O)NCC2)Cc3ccccc3; CC[CH](C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=
    O)(=O)c3ccc(OC)cc3    		 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    33106 M87
    CHEMBL3139371
    ZINC000098209156    		 5 C18 H18 F N3 InChI=1S/C18H18FN3/c19-16
    -3-1-2-13(10-16)8-9-21-12
    -14-4-5-15-6-7-18(20)22-1
    7(15)11-14/h1-7,10-11,21H
    ,8-9,12H2,(H2,20,22);
    YXSBPQQVHVXHJN-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N; Nc1c
    cc2ccc(CNCCc3cccc(F)c3)cc2n1; Fc1cccc(c1
    )CCNCc2cc3nc(ccc3cc2)N    		 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
    33107 M88 4 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h8-9,18,20-21H,2-7,10
    -17H2,1H3/b9-8-/t18-/m0/s
    1;
    CRXZGWVXXGFOLB-GIFJBRJJSA-N    		 CCCCCCC\C=C/CCCCCCC(=O)OC[C@@H](O)CO; CC
    CCCCCC=CCCCCCCC(=O)OCC(CO)O; CCCCCCC/C=C
    \CCCCCCC(=O)OC[C@H](CO)O; CCCCCCCC=CCCCC
    CCC(=O)OC[CH](O)CO    		 1-(8Z-hexadecenoyl)-sn-glycerol;
    2,3-dihydroxypropyl (Z)-hexadec-8-enoate;
    [(2S)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-8-enoate
    33108 M89
    CHEMBL5186374    		 1 C13 H9 N3 O3 S InChI=1S/C13H9N3O3S/c14-4
    -7-1-2-10-9(3-7)19-6-11(2
    0-10)8-5-15-12(17)13(18)1
    6-8/h1-3,5,11H,6H2,(H,15,
    17)(H,16,18)/t11-/m0/s1;
    GRRZGHVZXKQFHU-NSHDSACASA-N    		 c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)
    N3; c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)
    N3; O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)
    C#N; O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C
    #N; O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N    		 (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
    33109 M8A
    ZINC000263620226    		 1 C22 H24 N2 O4 InChI=1S/C22H24N2O4/c25-1
    5-5-8-17-10-12-19(13-11-1
    7)23-21(26)20-9-4-14-24(2
    0)22(27)28-16-18-6-2-1-3-
    7-18/h1-3,6-7,10-13,15,20
    H,4-5,8-9,14,16H2,(H,23,2
    6)/t20-/m1/s1;
    ACUUWDZYZLDIFD-HXUWFJFHSA-N    		 c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)
    CCC=O; c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O
    )Nc3ccc(cc3)CCC=O; O=CCCc1ccc(NC(=O)[CH]
    2CCCN2C(=O)OCc3ccccc3)cc1; O=CCCc1ccc(NC
    (=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1; O=CC
    Cc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC
    3    		 benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
    33110 M8B
    CHEMBL3086264
    ZINC000098209157    		 2 C37 H52 Br N5 O6 InChI=1S/C37H52BrN5O6/c1-
    35(2,3)29-31(44)39-21-9-8
    -11-25-12-14-26(15-13-25)
    23-37(48,33(46)40-29)20-1
    0-22-43(24-27-16-18-28(38
    )19-17-27)42-32(45)30(36(
    4,5)6)41-34(47)49-7/h8-9,
    12-19,29-30,48H,10-11,20-
    24H2,1-7H3,(H,39,44)(H,40
    ,46)(H,41,47)(H,42,45)/b9
    -8-/t29-,30-,37-/m1/s1;
    SFNMYSUIYNOTIA-HIOXXDBGSA-N    		 COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC
    =CCNC(=O)[CH](NC1=O)C(C)(C)C)cc2)Cc3ccc(
    Br)cc3)C(C)(C)C; O=C(OC)NC(C(=O)NN(Cc1cc
    c(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2cc
    c(cc2)C3)C(C)(C)C)C(C)(C)C; CC(C)(C)[C@H
    ]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)
    (CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C
    )NC(=O)OC)O; CC(C)(C)C1C(=O)NCC=CCc2ccc(
    cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O
    )C(C(C)(C)C)NC(=O)OC)O; COC(=O)N[C@H](C(
    =O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C
    @@H](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C(
    C)(C)C
    33111 M8C
    ZINC000004336492    		 15 C7 H12 O7 InChI=1S/C7H12O7/c1-13-7(
    12)5-3(9)2(8)4(10)6(11)14
    -5/h2-6,8-11H,1H3/t2-,3+,
    4+,5-,6-/m0/s1;
    DICCNWCUKCYGNF-KGJVWPDLSA-N    		 COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[
    C@H]1O; COC(=O)[C@@H]1[C@@H]([C@@H]([C@H
    ]([C@H](O1)O)O)O)O; O=C(OC)C1OC(O)C(O)C(
    O)C1O; COC(=O)C1C(C(C(C(O1)O)O)O)O; COC(
    =O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O    		 methyl alpha-D-galactopyranuronate;
    ALPHA-D-GALACTOPYRANURONIC METHYL ESTER;
    (2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE
    33112 M8D
    CHEMBL3622844
    ZINC000473119767    		 1 C22 H27 N3 InChI=1S/C22H27N3/c1-2-3-
    4-9-19-14-20-18(10-6-11-2
    1(20)25-22(19)24)13-16-7-
    5-8-17(12-16)15-23/h5-8,1
    0-12,14H,2-4,9,13,15,23H2
    ,1H3,(H2,24,25);
    MJTYFAQITQYOAV-UHFFFAOYSA-N    		 CCCCCc1cc2c(cccc2nc1N)Cc3cccc(c3)CN; CCC
    CCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N    		 5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
    33113 M8E
    DB08163
    ZINC000053683388    		 2 C17 H27 N7 O4 InChI=1S/C17H27N7O4/c1-3-
    11-22-12-15(18)20-9-21-16
    (12)24(11)17-14(26)13(25)
    10(28-17)8-23(2)6-4-5-7-2
    7-19/h3,9-10,13-14,17,25-
    26H,1,4-8,19H2,2H3,(H2,18
    ,20,21)/t10-,13-,14-,17-/
    m1/s1;
    XUKYGMIDWKBMIW-IWCJZZDYSA-N    		 CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=
    C)O)O; C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O; n2c1
    c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C
    )N; CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)
    n2c(C=C)nc3c(N)ncnc23; CN(CCCCON)C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)n
    cnc23    		 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
    33114 M8F
    ZINC000098209158    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-6-5-9(14(22)23)17-12(1
    9)10(7-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9+,10-/m0/s1;
    IHAISQWKLZGNMD-AEJSXWLSSA-N    		 CSCC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C
    (O)=O)C(O)=O; CSCC[C@@H](NC(=O)[C@H](CS)
    NC(=O)CCC[C@H](N)C(O)=O)C(O)=O; O=C(NC(C
    (=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS; CSC
    C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C
    @@H](C(=O)O)N; CSCCC(C(=O)O)NC(=O)C(CS)N
    C(=O)CCCC(C(=O)O)N    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine;
    L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine
    33115 M8G 3 C22 H18 N2 O4 InChI=1S/C22H18N2O4/c25-2
    1(24-27)15-14-16-8-4-6-12
    -19(16)23-22(26)18-11-5-7
    -13-20(18)28-17-9-2-1-3-1
    0-17/h1-15,27H,(H,23,26)(
    H,24,25)/b15-14+;
    URROCBSFNUKVTR-CCEZHUSRSA-N    		 ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccc
    cc3; c1ccc(cc1)Oc2ccccc2C(=O)Nc3ccccc3C=
    CC(=O)NO; c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3
    \C=C\C(=O)NO)=O; c1ccc(cc1)Oc2ccccc2C(=O
    )Nc3ccccc3/C=C/C(=O)NO; ONC(=O)C=Cc1cccc
    c1NC(=O)c2ccccc2Oc3ccccc3    		 N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
    33116 M8I
    ZINC000002884492    		 1 C20 H17 F N2 O3 InChI=1S/C20H17FN2O3/c21-
    15-5-1-13(2-6-15)18-11-9-
    17(10-12-19(24)25)23(18)1
    6-7-3-14(4-8-16)20(22)26/
    h1-9,11H,10,12H2,(H2,22,2
    6)(H,24,25);
    DVEWQLDDFLVLMR-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F
    )cc1; NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c
    3ccc(F)cc3; c1cc(ccc1c2ccc(n2c3ccc(cc3)C
    (=O)N)CCC(=O)O)F    		 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
    33117 M8J
    CHEMBL4435918    		 2 C15 H18 N4 O5 S InChI=1S/C15H18N4O5S/c16-
    25(23,24)11-5-3-10(4-6-11
    )17-12(20)9-19-13(21)15(1
    8-14(19)22)7-1-2-8-15/h3-
    6H,1-2,7-9H2,(H,17,20)(H,
    18,22)(H2,16,23,24);
    PWGCLXASZRXSOJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)CN2C(=
    O)NC3(CCCC3)C2=O)cc1; c1cc(ccc1NC(CN3C(C
    2(CCCC2)NC3=O)=O)=O)S(N)(=O)=O    		 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    33118 M8K
    CHEMBL4287247    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c22-13
    -15-4-6-16(7-5-15)21(27)2
    3-17-8-9-18-19(12-17)25-2
    0(24-18)14-26-10-2-1-3-11
    -26/h4-9,12H,1-3,10-11,14
    H2,(H,23,27)(H,24,25);
    PYUJNKLBJTZGDT-UHFFFAOYSA-N    		 O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(c
    c4)C#N; c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc
    ([nH]3)CN4CCCCC4    		 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
    33119 M8M
    CHEMBL1187584
    ZINC000040379157    		 2 C14 H23 N7 O4 InChI=1S/C14H23N7O4/c1-7-
    19-9-12(15)17-6-18-13(9)2
    1(7)14-11(23)10(22)8(25-1
    4)5-20(2)3-4-24-16/h6,8,1
    0-11,14,22-23H,3-5,16H2,1
    -2H3,(H2,15,17,18)/t8-,10
    -,11-,14-/m1/s1;
    MIGFZONTOHGZMB-IDTAVKCVSA-N    		 Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)C[N@@](C)CCON)O)O)N; CN(CCON)C[CH]1O
    [CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23;
    Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O)
    N; CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2c(C)nc3c(N)ncnc23; n2c1c(ncnc1n(c2C)
    C3OC(C(O)C3O)CN(CCON)C)N    		 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
    33120 M8N 1 C13 H22 N2 O InChI=1S/C13H22N2O/c1-10(
    2)4-5-12-6-7-13(11(3)8-12
    )14-9-15-16/h6-8,10,14-16
    H,4-5,9H2,1-3H3;
    BNHIDDHQCYEQMT-UHFFFAOYSA-N    		 Cc1cc(ccc1NCNO)CCC(C)C; CC(C)CCc1ccc(NCN
    O)c(C)c1    		 ~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
    33121 M8O
    CHEMBL1743220    		 1 C8 H8 O6 InChI=1S/C8H8O6/c9-5(1-2-
    7(11)12)3-6(10)4-8(13)14/
    h1-2H,3-4H2,(H,11,12)(H,1
    3,14);
    GACSIVHAIFQKTC-UHFFFAOYSA-N    		 O=C(/C=C\C(=O)O)CC(=O)CC(=O)O; OC(=O)CC(
    =O)CC(=O)\C=C/C(O)=O; C(C(=O)CC(=O)O)C(=
    O)C=CC(=O)O; OC(=O)CC(=O)CC(=O)C=CC(O)=O    		 4-Maleylacetoacetic acid
    33122 M8P
    CHEMBL3310895
    ZINC000098209159    		 1 C19 H18 N2 O7 S InChI=1S/C19H18N2O7S/c22-
    8-12-13(23)14(24)15(25)19
    (28-12)17(27)21-18(29-19)
    20-16(26)11-6-5-9-3-1-2-4
    -10(9)7-11/h1-7,12-15,22-
    25H,8H2,(H,20,21,26,27)/t
    12-,13-,14+,15-,19-/m1/s1;
    YJXSIZXIPBKFHB-ULPMNANESA-N    		 OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccc4cc
    ccc4c3)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc2
    cc(ccc2c1)C(=O)N=C3NC(=O)C4(S3)C(C(C(C(O
    4)CO)O)O)O; c1ccc2cc(ccc2c1)C(=O)/N=C\3/
    NC(=O)[C@]4(S3)[C@@H]([C@H]([C@@H]([C@H]
    (O4)CO)O)O)O; O=C4NC(=N/C(=O)c2cc1ccccc1
    cc2)/SC43OC(C(O)C(O)C3O)CO; OC[CH]1O[C]2
    (SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[CH](O)[
    CH](O)[CH]1O    		 N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
    33123 M8Q
    CHEMBL4159330    		 5 C15 H15 N O4 S InChI=1S/C15H15NO4S/c1-21
    (19,20)16-10-11-4-2-5-12(
    8-11)13-6-3-7-14(9-13)15(
    17)18/h2-9,16H,10H2,1H3,(
    H,17,18);
    SPDMRDWNPIVNCJ-UHFFFAOYSA-N    		 CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O;
    C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
    33124 M8R 1 C22 H19 N3 O5 InChI=1S/C22H19N3O5/c26-2
    0-9-10-23-19(25-20)11-18(
    21(27)28)24-22(29)30-12-1
    7-15-7-3-1-5-13(15)14-6-2
    -4-8-16(14)17/h1-8,10,17-
    18H,9,11-12H2,(H,24,29)(H
    ,27,28)/t18-/m0/s1;
    SRYLOGZQEQKDOT-SFHVURJKSA-N    		 c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](CC4
    =NC(=O)CC=N4)C(=O)O; OC(=O)[C@H](CC1=NC(
    =O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24; c1
    ccc2c(c1)-c3ccccc3C2COC(=O)NC(CC4=NC(=O)
    CC=N4)C(=O)O; OC(=O)[CH](CC1=NC(=O)CC=N1
    )NC(=O)OCC2c3ccccc3c4ccccc24    		 (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid
    33125 M8S
    CHEMBL4473062    		 1 C17 H22 N4 O5 S InChI=1S/C17H22N4O5S/c18-
    27(25,26)13-7-5-12(6-8-13
    )19-14(22)11-21-15(23)17(
    20-16(21)24)9-3-1-2-4-10-
    17/h5-8H,1-4,9-11H2,(H,19
    ,22)(H,20,24)(H2,18,25,26
    );
    WALKBCDYHSEIBJ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC
    CC3)C2=O)cc1; c1cc(ccc1NC(CN3C(=O)C2(CCC
    CCC2)NC3=O)=O)S(N)(=O)=O; c1cc(ccc1NC(=O
    )CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N    		 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    33126 M8T
    CHEMBL5093813    		 1 C20 H22 F2 N10 O10 P2 InChI=1S/C20H22F2N10O10P2
    /c21-9-13-7(39-19(9)31-5-
    29-11-15(23)25-3-27-17(11
    )31)1-37-43(33,34)42-14-8
    (2-38-44(35,36)41-13)40-2
    0(10(14)22)32-6-30-12-16(
    24)26-4-28-18(12)32/h3-10
    ,13-14,19-20H,1-2H2,(H,33
    ,34)(H,35,36)(H2,23,25,27
    )(H2,24,26,28)/t7-,8-,9-,
    10-,13-,14-,19-,20-/m1/s1;
    LMPBRGUYJGJYOI-QPMBAPTHSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(
    =O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](
    O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67; c
    1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H
    ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O
    )O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N; N
    c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[
    CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4
    [CH]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c
    n2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)
    OC(C5F)n6cnc7c6ncnc7N)O)F)N    		 2'-fluoro-,3',3'-c-di-AMP
    33127 M8V
    CHEMBL4541654
    ZINC000003271919    		 1 C16 H20 N4 O5 S InChI=1S/C16H20N4O5S/c17-
    26(24,25)12-6-4-11(5-7-12
    )18-13(21)10-20-14(22)16(
    19-15(20)23)8-2-1-3-9-16/
    h4-7H,1-3,8-10H2,(H,18,21
    )(H,19,23)(H2,17,24,25);
    KZSVRJBEJFDDMB-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S
    (=O)(=O)N; c1cc(ccc1NC(CN3C(C2(CCCCC2)NC
    3=O)=O)=O)S(N)(=O)=O; N[S](=O)(=O)c1ccc(
    NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1    		 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    33128 M8X
    CHEMBL5408499    		 1 C19 H28 N2 O InChI=1S/C19H28N2O/c1-21(
    12-11-15-7-4-2-3-5-8-15)1
    4-16-13-20-19-17(16)9-6-1
    0-18(19)22/h6,9-10,13,15,
    20,22H,2-5,7-8,11-12,14H2
    ,1H3;
    MNMQAHKGWMLPCY-UHFFFAOYSA-N    		 CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3O; CN(CC
    C1CCCCCC1)Cc2c[nH]c3c(O)cccc23    		 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol
    33129 M8Y
    CHEMBL3086263
    ZINC000098209160    		 2 C36 H50 Br N5 O6 InChI=1S/C36H50BrN5O6/c1-
    24(2)29-31(43)38-20-8-7-1
    0-25-11-13-26(14-12-25)22
    -36(47,33(45)39-29)19-9-2
    1-42(23-27-15-17-28(37)18
    -16-27)41-32(44)30(35(3,4
    )5)40-34(46)48-6/h7-8,11-
    18,24,29-30,47H,9-10,19-2
    3H2,1-6H3,(H,38,43)(H,39,
    45)(H,40,46)(H,41,44)/b8-
    7-/t29-,30+,36+/m0/s1;
    BWYPGXCADMHJEF-MFVTUPNBSA-N    		 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(
    CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=
    O)OC)O; CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc
    2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(
    =O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[C
    @H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC
    (=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3
    )C(C)(C)C; COC(=O)N[CH](C(=O)NN(CCC[C]1(
    O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2
    )Cc3ccc(Br)cc3)C(C)(C)C
    33130 M8Z
    CHEMBL4640712    		 1 C24 H30 N8 O InChI=1S/C24H30N8O/c1-23(
    2,13-25)15-8-16(24(3,4)14
    -26)10-18(9-15)30-21-19(2
    0(28)33)11-29-22(31-21)32
    -7-5-6-17(27)12-32/h8-11,
    17H,5-7,12,27H2,1-4H3,(H2
    ,28,33)(H,29,30,31)/t17-/
    m0/s1;
    RJTDRNOTQRMDCY-KRWDZBQOSA-N    		 CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@
    H](N)C3)cc(c1)C(C)(C)C#N; CC(C)(C#N)c1cc
    (cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(
    C)(C)C#N; CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=
    O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N; CC(C)
    (C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](
    C3)N)C(=O)N)C(C)(C)C#N    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
    33131 M90
    CHEMBL118719
    ZINC000027108570    		 1 C34 H49 N5 O6 S InChI=1S/C34H49N5O6S/c1-4
    6-23-29(32(41)37-28(20-24
    -8-4-2-5-9-24)30(40)22-44
    -27-12-16-36-17-13-27)38-
    33(42)31(21-25-10-6-3-7-1
    1-25)45-34(43)39-18-14-26
    (35)15-19-39/h3,6-7,10-13
    ,16-17,24,26,28-31,40H,2,
    4-5,8-9,14-15,18-23,35H2,
    1H3,(H,37,41)(H,38,42)/t2
    8-,29-,30-,31-/m0/s1;
    KLENYDNRGAWIAG-ORYMTKCHSA-N    		 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2C
    C[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@
    @H](O)COc4ccncc4; CSC[CH](NC(=O)[CH](Cc1
    ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](C
    C3CCCCC3)[CH](O)COc4ccncc4; CSC[C@@H](C(
    =O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)
    NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N;
    CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)N
    C(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N; O=C(
    NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC
    (=O)N3CCC(N)CC3)Cc4ccccc4)CSC    		 (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
    33132 M91
    CHEMBL116427
    ZINC000027105955    		 1 C34 H49 N5 O6 S InChI=1S/C34H49N5O6S/c1-4
    6-23-28(32(42)36-27(20-24
    -10-4-2-5-11-24)29(40)22-
    39-17-9-8-14-31(39)41)37-
    33(43)30(21-25-12-6-3-7-1
    3-25)45-34(44)38-18-15-26
    (35)16-19-38/h3,6-9,12-14
    ,17,24,26-30,40H,2,4-5,10
    -11,15-16,18-23,35H2,1H3,
    (H,36,42)(H,37,43)/t27-,2
    8-,29-,30-/m0/s1;
    HYLLVLPQGWZUHR-KRCBVYEFSA-N    		 CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C
    N2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC(
    =O)N4CCC(CC4)N; CSCC(C(=O)NC(CC1CCCCC1)C
    (CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O
    )N4CCC(CC4)N; O=C1C=CC=CN1CC(O)C(NC(=O)C
    (NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC
    )CC4CCCCC4; CSC[CH](NC(=O)[CH](Cc1ccccc1
    )OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCC
    C3)[CH](O)CN4C=CC=CC4=O; CSC[C@H](NC(=O)
    [C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C
    (=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=C
    C4=O    		 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
    33133 M92
    CHEMBL4635883    		 1 C21 H31 N7 O InChI=1S/C21H31N7O/c1-12(
    2)17-8-15(9-18(26-17)13(3
    )4)25-20-16(19(23)29)10-2
    4-21(27-20)28-7-5-6-14(22
    )11-28/h8-10,12-14H,5-7,1
    1,22H2,1-4H3,(H2,23,29)(H
    ,24,25,26,27)/t14-/m0/s1;
    BWBUPDTUXQDHSX-AWEZNQCLSA-N    		 CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[
    C@@H](C3)N)C(=O)N; CC(C)c1cc(cc(n1)C(C)C
    )Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N; CC(C)c1
    cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1
    )C(C)C; CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC
    [C@H](N)C3)cc(n1)C(C)C    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
    33134 M93 1 C16 H15 Cl N2 O3 InChI=1S/C16H15ClN2O3/c17
    -11-1-2-15-13(7-11)12(4-6
    -22-15)16(21)19-14-8-18-5
    -3-10(14)9-20/h1-3,5,7-8,
    12,20H,4,6,9H2,(H,19,21)/
    t12-/m1/s1;
    XLONNNGKPLHXDC-GFCCVEGCSA-N    		 OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23;
    OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21; c1c
    c2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO; c1cc2
    c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO; OC
    c1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23    		 (4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33135 M94
    CHEMBL3736584
    ZINC000263620552    		 6 C19 H21 N3 O InChI=1S/C19H21N3O/c1-21-
    10-9-14-3-2-4-17(11-14)23
    -13-15-5-6-16-7-8-19(20)2
    2-18(16)12-15/h2-8,11-12,
    21H,9-10,13H2,1H3,(H2,20,
    22);
    IHPWSPZSFKTYCX-UHFFFAOYSA-N    		 CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCCc
    1cccc(OCc2ccc3ccc(N)nc3c2)c1    		 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
    33136 M95
    CHEMBL3092519
    ZINC000098209161    		 1 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    3-15(12-14-6-2-1-3-7-14)2
    1-19(25)11-10-18-22-17-9-
    5-4-8-16(17)20(26)23-18/h
    1-11,15,24H,12-13H2,(H,21
    ,25)(H,22,23,26)/b11-10+/
    t15-/m0/s1;
    VFWJQFJBFDGGJD-NKSUMMKUSA-N    		 OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccc
    cc3N2; c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O
    )c3ccccc3N2; OC[C@H](Cc1ccccc1)NC(=O)/C=
    C/C2=NC(=O)c3ccccc3N2; O=C3N=C(\C=C\C(=O
    )NC(Cc1ccccc1)CO)Nc2ccccc23; c1ccc(cc1)C
    [C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2    		 (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
    33137 M96 4 C7 H14 O5 InChI=1S/C7H14O5/c8-2-3-1
    -4(9)6(11)7(12)5(3)10/h3-
    12H,1-2H2/t3-,4+,5-,6-,7+
    /m1/s1;
    TVKYRGWJELUGNG-BIVRFLNRSA-N    		 C1C(C(C(C(C1O)O)O)O)CO; C1[C@@H]([C@H]([
    C@@H]([C@@H]([C@H]1O)O)O)O)CO; OC[C@H]1C
    [C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O; OC[C
    H]1C[CH](O)[CH](O)[CH](O)[CH]1O    		 (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    33138 M97
    ZINC000066157033    		 2 C23 H16 N3 O2 InChI=1S/C23H15N3O2/c27-2
    2-19(16-11-24-18-9-2-1-7-
    14(16)18)20(23(28)25-22)1
    7-12-26-10-4-6-13-5-3-8-1
    5(17)21(13)26/h1-12,19-20
    ,24H/p+1/t19-,20-/m0/s1;
    DVSVKPFSHABFPS-PMACEKPBSA-O    		 O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)
    C4=C[n+]5cccc6cccc4c56; c1ccc2c(c1)c(c[n
    H]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5ccc
    c6c5c4ccc6; O=C1NC(=O)[CH]([CH]1c2c[nH]c
    3ccccc23)C4=C[n+]5cccc6cccc4c56; c1ccc2c
    (c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5ccc
    c6c5c4ccc6; O=C6NC(=O)C(C=3c1c2c(ccc1)cc
    c[n+]2C=3)C6c4cnc5ccccc45    		 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
    33139 M98
    ZINC000014955491    		 4 C23 H18 F8 N2 O4 S InChI=1S/C23H18F8N2O4S/c2
    4-20(25)37-16-6-3-13(9-17
    (16)36-14-4-5-14)15(8-12-
    2-1-7-33(35)11-12)19-32-1
    0-18(38-19)21(34,22(26,27
    )28)23(29,30)31/h1-3,6-7,
    9-11,14-15,20,34H,4-5,8H2
    /t15-/m0/s1;
    SPOLCPORTSDTGD-HNNXBMFYSA-N    		 FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(
    F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4; c1cc
    (c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F
    )F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O; OC(c
    1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC
    (F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F; OC(
    c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc
    (OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F;
    c1cc(c[n+](c1)[O-])C[C@@H](c2ccc(c(c2)OC
    3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)
    F)O    		 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE;
    2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3 -HEXAFLUOROPROPAN-2-OL
    33140 M99
    ZINC000014955495    		 4 C23 H18 F8 N2 O4 S InChI=1S/C23H18F8N2O4S/c2
    4-20(25)37-16-6-3-13(9-17
    (16)36-14-4-5-14)15(8-12-
    2-1-7-33(35)11-12)19-32-1
    0-18(38-19)21(34,22(26,27
    )28)23(29,30)31/h1-3,6-7,
    9-11,14-15,20,34H,4-5,8H2
    /t15-/m1/s1;
    SPOLCPORTSDTGD-OAHLLOKOSA-N    		 c1cc(c[n+](c1)[O-])C[C@H](c2ccc(c(c2)OC3
    CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F
    )O; FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O
    )(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4;
    c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)
    OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O;
    OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3cc
    c(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F;
    OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3
    ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)
    F    		 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE;
    2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
    33141 M9A
    CHEMBL3342990
    ZINC000299820856    		 3 C23 H16 F N3 O4 InChI=1S/C23H16FN3O4/c24-
    17-12-16-11-15(14-25)5-6-
    18(16)21(13-17)31-20-4-2-
    1-3-19(20)30-10-9-27-8-7-
    22(28)26-23(27)29/h1-8,11
    -13H,9-10H2,(H,26,28,29);
    CZZSYVLCOGCXLL-UHFFFAOYSA-N    		 Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(
    cc4c1)C#N; c4(C#N)ccc1c(cc(cc1Oc3ccccc3O
    CCN2C=CC(NC2=O)=O)F)c4; c1ccc(c(c1)OCCN2
    C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F    		 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
    33142 M9B
    CHEMBL1601669
    DB01436
    ZINC000012484965    		 1 C27 H44 O2 InChI=1S/C27H44O2/c1-18(2
    )8-6-9-19(3)24-13-14-25-2
    1(10-7-15-27(24,25)5)11-1
    2-22-16-23(28)17-26(29)20
    (22)4/h11-12,18-19,23-26,
    28-29H,4,6-10,13-17H2,1-3
    ,5H3/b21-11+,22-12-/t19-,
    23-,24-,25+,26+,27-/m1/s1;
    OFHCOWSQAMBJIW-AVJTYSNKSA-N    		 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C;
    CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C
    3=C)O)O)C; CC(C)CCC[CH](C)[CH]1CC[CH]2C(
    CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C; CC
    (C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]1
    2C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C    		 1-alpha-hydroxy-vitamin D3
    33143 M9D 0 C11 H12 F N3 InChI=1S/C11H12FN3/c1-7(1
    3)11-14-6-10(15-11)8-4-2-
    3-5-9(8)12/h2-7H,13H2,1H3
    ,(H,14,15)/t7-/m0/s1;
    VUIOYOVWNBPXPH-ZETCQYMHSA-N    		 C[CH](N)c1[nH]c(cn1)c2ccccc2F; C[C@@H](c
    1[nH]c(cn1)c2ccccc2F)N; c2ccc(c1cnc(C(C)
    N)n1)c(c2)F; CC(c1[nH]c(cn1)c2ccccc2F)N;
    C[C@H](N)c1[nH]c(cn1)c2ccccc2F    		 (1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine
    33144 M9E 0 C14 H22 N4 O2 InChI=1S/C14H22N4O2/c1-15
    -9-13(19)17-7-11-3-5-12(6
    -4-11)8-18-14(20)10-16-2/
    h3-6,15-16H,7-10H2,1-2H3,
    (H,17,19)(H,18,20);
    RZNHDMVQBYDUNO-UHFFFAOYSA-N    		 CNCC(=O)NCc1ccc(cc1)CNC(=O)CNC; CNCC(=O)
    NCc1ccc(CNC(=O)CNC)cc1    		 2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
    33145 M9F
    ZINC000098209162    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    7(25-2)11(14(22)23)17-12(
    19)9(6-24)16-10(18)5-3-4-
    8(15)13(20)21/h7-9,11,24H
    ,3-6,15H2,1-2H3,(H,16,18)
    (H,17,19)(H,20,21)(H,22,2
    3)/t7-,8-,9-,11+/m0/s1;
    STWWPNPLTMLLPP-FTYOSLGDSA-N    		 CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC
    [C@@H](C(=O)O)N)SC; CS[CH](C)[CH](NC(=O)
    [CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; C
    C(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)
    N)SC; CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)N
    C(=O)CCC[C@H](N)C(O)=O)C(O)=O    		 (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID
    33146 M9G
    CHEMBL4533710    		 28 C30 H31 F N6 O4 InChI=1S/C30H31FN6O4/c1-1
    8-15-24(36-41-18)30(40)35
    -23(16-27(38)37-14-8-13-2
    6(37)20-9-4-3-5-10-20)29(
    39)33-19(2)28-32-17-25(34
    -28)21-11-6-7-12-22(21)31
    /h3-7,9-12,15,17,19,23,26
    H,8,13-14,16H2,1-2H3,(H,3
    2,34)(H,33,39)(H,35,40)/t
    19-,23-,26+/m0/s1;
    KYSUEPWILKTYPX-FPDDQMOCSA-N    		 c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3
    F)=O)CC(N5CCCC5c4ccccc4)=O)C; Cc1cc(no1)
    C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)
    C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F; C[
    C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccc
    cc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc
    5F; Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccc
    cc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F; C[C
    H](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)N
    C(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F    		 N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
    33147 M9H 1 C14 H22 N4 O2 InChI=1S/C14H22N4O2/c1-15
    -9-13(19)17-7-11-4-3-5-12
    (6-11)8-18-14(20)10-16-2/
    h3-6,15-16H,7-10H2,1-2H3,
    (H,17,19)(H,18,20);
    CUFJKZFCOYUISD-UHFFFAOYSA-N    		 CNCC(=O)NCc1cccc(c1)CNC(=O)CNC; CNCC(=O)
    NCc1cccc(CNC(=O)CNC)c1    		 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
    33148 M9I
    CHEMBL5172593    		 4 C13 H17 N O5 InChI=1S/C13H17NO5/c1-7-9
    (15)10(16)11(17)13(19-7)1
    4-12(18)8-5-3-2-4-6-8/h2-
    7,9-11,13,15-17H,1H3,(H,1
    4,18)/t7-,9+,10+,11-,13+/
    m0/s1;
    ZYWNMRPOYLXAAW-HTUCIKCGSA-N    		 C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O
    )[CH]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H
    ](O1)NC(=O)c2ccccc2)O)O)O; C[C@@H]1O[C@@
    H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H
    ]1O; CC1C(C(C(C(O1)NC(=O)c2ccccc2)O)O)O    		 N-(alpha-L-Fucopyranosyl)benzamide;
    ~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
    33149 M9J 2 C34 H45 N5 S InChI=1S/C34H45N5S/c1-2-1
    6-34(17-3-1,39-20-4-5-21-
    39)32-30(12-8-18-35-24-26
    -9-6-10-26)37-33(40-32)28
    -13-14-31-27(23-28)15-22-
    38(31)25-29-11-7-19-36-29
    /h13-15,22-23,26,29,35-36
    H,1-7,9-11,16-21,24-25H2/
    t29-/m0/s1;
    FHCOGWJRKLTMNQ-LJAQVGFWSA-N    		 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5
    (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1C(CCCC1)
    (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c
    5cc6)CC7CCCN7; C1CCC(CC1)(N2CCCC2)c3sc(n
    c3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc
    6c5; c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5
    (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1CCC(CC1)
    (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[
    CH]7CCCN7)ccc6c5    		 N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
    33150 M9K
    CHEMBL3774760
    ZINC000113835581    		 1 C11 H9 Cl N2 O2 S2 InChI=1S/C11H9ClN2O2S2/c1
    2-10-7(5-1-2-5)8-9(18-10)
    11(14-4-13-8)17-3-6(15)16
    /h4-5H,1-3H2,(H,15,16);
    LJYRIWUQISYYHA-UHFFFAOYSA-N    		 OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3; c1nc2c(c
    (sc2c(n1)SCC(=O)O)Cl)C3CC3    		 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
    33151 M9L 8 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c10-9(
    15)11-7(8(13)14)5-1-3-6(1
    2)4-2-5/h1-4,7,12H,(H,13,
    14)(H3,10,11,15)/t7-/m1/s
    1;
    GSHIDXLOTQDUAV-SSDOTTSWSA-N    		 c1cc(ccc1C(C(=O)O)NC(=O)N)O; NC(=O)N[CH]
    (C(O)=O)c1ccc(O)cc1; NC(=O)N[C@@H](C(O)=
    O)c1ccc(O)cc1; c1cc(ccc1[C@H](C(=O)O)NC(
    =O)N)O    		 (2~{R})-2-(aminocarbonylamino)-2-(4-hydroxyphenyl)ethanoic acid
    33152 M9M
    CHEMBL5639291
    ZINC000263620450    		 1 C23 H31 N3 O3 InChI=1S/C23H31N3O3/c1-17
    -13-20(24-29-17)15-26-21-
    8-7-19(14-22(21)28-16-23(
    26)27)6-4-3-5-18-9-11-25(
    2)12-10-18/h7-8,13-14,18H
    ,3-6,9-12,15-16H2,1-2H3;
    GCGQNNSUCNJBSC-UHFFFAOYSA-N    		 O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4no
    c(c4)C; Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCC
    CC4CCN(CC4)C; CN1CCC(CCCCc2ccc3N(Cc4cc(C
    )on4)C(=O)COc3c2)CC1    		 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
    33153 M9N 1 C9 H11 Cl N2 O2 S2 InChI=1S/C9H11ClN2O2S2/c1
    -4-7(10)6-8(15-2-5(13)14)
    11-3-12-9(6)16-4/h8,11-12
    H,2-3H2,1H3,(H,13,14)/t8-
    /m0/s1;
    YXTHLXJCVDULSY-QMMMGPOBSA-N    		 Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl; Cc1c(c2c(
    s1)NCN[C@H]2SCC(=O)O)Cl; Cc1sc2NCN[C@@H]
    (SCC(O)=O)c2c1Cl; Cc1c(c2c(s1)NCNC2SCC(=
    O)O)Cl    		 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid
    33154 M9P 0 C7 H16 F3 N4 O InChI=1S/C7H15F3N4O/c8-7(
    9,10)5(15)4(11)2-1-3-14-6
    (12)13/h4-5,15H,1-3,11H2,
    (H4,12,13,14)/p+1/t4-,5-/
    m0/s1;
    GFIZJALAYGNURK-WHFBIAKZSA-O    		 C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+
    ])N; N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F
    )F; C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N; F
    C(F)(F)C(O)C(N)CCCNC(=[NH2+])\N; N[C@@H]
    (CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F    		 amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
    33155 M9Q 1 C32 H46 O5 InChI=1S/C32H46O5/c1-5-37
    -30(36)14-16-32(17-18-32)
    29(35)13-8-21(2)26-11-12-
    27-23(7-6-15-31(26,27)4)9
    -10-24-19-25(33)20-28(34)
    22(24)3/h8-10,13-14,16,21
    ,25-29,33-35H,3,5-7,11-12
    ,15,17-20H2,1-2,4H3/b13-8
    +,16-14-,23-9+,24-10-/t21
    -,25-,26-,27+,28+,29-,31-
    /m1/s1;
    FUDAEUIGIJZUAY-MRFCKDSNSA-N    		 CCOC(=O)C=CC1(CC1)C(C=CC(C)C2CCC3C2(CCCC
    3=CC=C4CC(CC(C4=C)O)O)C)O; CCOC(=O)/C=C\
    C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@
    H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H]
    (C4=C)O)O)C)O; CCOC(=O)C=CC1(CC1)[CH](O)
    C=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4
    C[CH](O)C[CH](O)C4=C; CCOC(=O)\C=C/C1(CC
    1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C
    (CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C
    \4=C    		 ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate
    33156 M9R
    CHEMBL5401631
    ZINC000032946720    		 1 C25 H21 F4 N3 O3 InChI=1S/C25H21F4N3O3/c26
    -19-7-4-16(5-8-19)23(33)3
    0-21-14-17(24(34)35)6-9-2
    2(21)32-12-10-31(11-13-32
    )20-3-1-2-18(15-20)25(27,
    28)29/h1-9,14-15H,10-13H2
    ,(H,30,33)(H,34,35);
    HDYCTRBNLDVBEL-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4cc
    c(cc4)F)C(=O)O)C(F)(F)F; OC(=O)c1ccc(N2C
    CN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(
    F)cc4)c1    		 3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
    33157 M9S 3 C26 H34 N4 S InChI=1S/C26H34N4S/c1-2-1
    1-26(12-3-1,30-14-4-5-15-
    30)24-18-28-25(31-24)21-8
    -9-23-20(17-21)10-16-29(2
    3)19-22-7-6-13-27-22/h8-1
    0,16-18,22,27H,1-7,11-15,
    19H2/t22-/m0/s1;
    QJVRHGDUROHLPF-QFIPXVFZSA-N    		 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@
    @H]6CCCN6)ccc5c4; N1(CCCC1)C2(CCCCC2)c6s
    c(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6; c1cc2c(
    ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)
    N6CCCC6; C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4c
    cc5n(C[CH]6CCCN6)ccc5c4; c1cc2c(ccn2CC3C
    CCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6    		 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
    33158 M9T
    CHEMBL4555040    		 2 C20 H25 N5 O3 InChI=1S/C20H25N5O3/c1-12
    -10-15(28-3)8-9-16(12)22-
    19-21-11-17-18(23-19)25(2
    0(27)24(17)2)13-4-6-14(26
    )7-5-13/h8-11,13-14,26H,4
    -7H2,1-3H3,(H,21,22,23)/t
    13-,14-;
    MFVOIPKDSOFMQO-HDJSIYSDSA-N    		 COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](
    O)CC4)c3n2)c(C)c1; Cc1cc(ccc1Nc2ncc3c(n2
    )N(C(=O)N3C)C4CCC(CC4)O)OC; COc1ccc(Nc2n
    cc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C
    )c1    		 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
    33159 M9U 1 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c16
    -9-1-4-13-12(7-9)11(5-6-2
    2-13)14(21)18-15-19-17-8-
    20(15)10-2-3-10/h1,4,7-8,
    10-11H,2-3,5-6H2,(H,18,19
    ,21)/t11-/m0/s1;
    MMSFMHOFPDOWCH-NSHDSACASA-N    		 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4;
    Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1;
    c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4
    CC4; Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4
    )c2c1; Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1
    CC1    		 (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33160 M9W 3 C11 H17 N4 O6 S InChI=1S/C11H16N4O6S/c1-1
    1(22(20)21,7-15-6-5-14(2)
    13-15)9(10(18)19)12-4-3-8
    (16)17/h3-6,9,12H,7H2,1-2
    H3,(H2-,16,17,18,19,20,21
    )/p+1/b4-3+/t9-,11-/m0/s1;
    VVXNTAXAJHAELU-UEVFTQGLSA-O    		 CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S
    (=O)O; C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O
    )C(O)=O)[S](O)=O)n1; C[n+]1ccn(C[C@@](C)
    ([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1;
    C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=
    C/C(=O)O)S(=O)O    		 Enmetazobactam derived trans-enamine adduct;
    (2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
    33161 M9X 2 C27 H39 N5 O7 InChI=1S/C27H39N5O7/c1-27
    (2,3)39-26(38)31-18-5-4-1
    2-32(25(18)37)20(13-15-6-
    7-15)23(35)30-19(14-16-10
    -11-28-22(16)34)21(33)24(
    36)29-17-8-9-17/h4-5,12,1
    5-17,19-21,33H,6-11,13-14
    H2,1-3H3,(H,28,34)(H,29,3
    6)(H,30,35)(H,31,38)/t16-
    ,19-,20-,21+/m0/s1;
    AQQKBKPJQNKDPI-LRGNLBRXSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(
    =O)NC(CC3CCNC3=O)C(C(=O)NC4CC4)O; CC(C)(
    C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH]
    (C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O;
    CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(
    =O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O
    )NC4CC4)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(C1
    =O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CC
    NC3=O)[C@H](C(=O)NC4CC4)O    		 tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate;
    MG-97 inhibitor (covalently bound to protein)
    33162 M9Y 2 C33 H42 F3 N5 S InChI=1S/C33H42F3N5S/c34-
    33(35,36)24-38-16-6-7-28-
    30(32(14-2-1-3-15-32)41-1
    9-4-5-20-41)42-31(39-28)2
    7-8-9-29-26(23-27)13-22-4
    0(29)21-12-25-10-17-37-18
    -11-25/h8-9,13,22-23,25,3
    7-38H,1-5,10-12,14-21,24H
    2;
    RQISOXZUFXHDIM-UHFFFAOYSA-N    		 c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CC
    CCC5)N6CCCC6)C#CCNCC(F)(F)F; FC(F)(F)CNC
    C#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C
    5(CCCCC5)N6CCCC6; FC(F)(F)CNCC#Cc1nc(sc1
    C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc
    5c4    		 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
    33163 M9Z
    CHEMBL5092488    		 4 C24 H28 N8 O4 S InChI=1S/C24H28N8O4S/c1-3
    0(37(35,36)20-11-6-3-7-12
    -20)21-22(26-13-8-14-31-1
    7-19(15-25)28-29-31)32(24
    (34)27-23(21)33)16-18-9-4
    -2-5-10-18/h2-7,9-12,17,2
    6H,8,13-16,25H2,1H3,(H,27
    ,33,34);
    NGZWWWWROKKCNA-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(
    nn3)CN)S(=O)(=O)c4ccccc4; CN(C1=C(NCCCn2
    cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)
    (=O)c4ccccc4    		 ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
    33164 MA
    CHEMBL590283
    ZINC000034702232    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5)4
    (6)7-2/h3H,5H2,1-2H3/t3-/
    m0/s1;
    DWKPPFQULDPWHX-VKHMYHEASA-N    		 COC(=O)[C@H](C)N; CC(C(=O)OC)N; C[C@@H](
    C(=O)OC)N; O=C(OC)C(N)C; COC(=O)[CH](C)N    		 METHYL L-ALANINATE
    33165 MA0
    ZINC000038425443    		 1 C13 H16 N O InChI=1S/C13H15NO/c1-3-8-
    14(2)13-7-5-10-4-6-11(15)
    9-12(10)13/h3-4,6,8-9,13H
    ,1,5,7H2,2H3/p+1/b14-8+/t
    13-/m1/s1;
    ORDHHPNCLHHGNQ-SJWLEHQBSA-O    		 Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2; C[N+](
    =CC=C)[CH]1CCc2ccc(O)cc12; C[N+](=C/C=C)
    \[C@@H]1CCc2ccc(O)cc12; C[N+](=CC=C)C1CC
    c2c1cc(cc2)O; C/[N+](=C\C=C)/[C@@H]1CCc2
    c1cc(cc2)O    		 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
    33166 MA1
    DB01870
    ZINC000005830079    		 2 C6 H12 O4 S2 InChI=1S/C6H12O4S2/c7-1-2
    -5(11)3(8)4(9)6(12)10-2/h
    2-9,11-12H,1H2/t2-,3-,4-,
    5-,6-/m1/s1;
    MUOMBPNNVXJUGT-QZABAPFNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O
    )O)S)O; OC[CH]1O[CH](S)[CH](O)[CH](O)[CH
    ]1S; C(C1C(C(C(C(O1)S)O)O)S)O; OC[C@H]1O
    [C@H](S)[C@H](O)[C@@H](O)[C@@H]1S; OC1C(
    S)C(OC(S)C1O)CO    		 1,4-dithio-alpha-D-glucopyranose;
    1,4-dithio-alpha-D-glucose;
    1,4-dithio-D-glucose;
    1,4-dithio-glucose
    33167 MA2
    DB02730
    ZINC000033821389    		 1 C7 H14 O5 S InChI=1S/C7H14O5S/c1-13-6
    -3(2-8)12-7(11)5(10)4(6)9
    /h3-11H,2H2,1H3/t3-,4-,5-
    ,6-,7+/m1/s1;
    UYUQSQYXZFSOEM-GKHCUFPYSA-N    		 CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)
    O)CO; CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](
    O)[C@H]1O; CS[CH]1[CH](CO)O[CH](O)[CH](O
    )[CH]1O; CSC1C(OC(C(C1O)O)O)CO; OC1C(SC)
    C(OC(O)C1O)CO    		 4-S-methyl-4-thio-alpha-D-glucopyranose;
    4-S-methyl-4-thio-alpha-D-glucose;
    4-S-methyl-4-thio-D-glucose;
    4-S-methyl-4-thio-glucose
    33168 MA3
    DB03406
    ZINC000005888009    		 3 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -5(10)4(9)6(13)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5-,6-,7+/m1/s1;
    PFROTWRHYMLGHR-GKHCUFPYSA-N    		 COC1C(C(C(C(O1)CO)S)O)O; CO[CH]1O[CH](CO
    )[CH](S)[CH](O)[CH]1O; CO[C@@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO)S)O)O; OC1C(O)C(
    S)C(OC1OC)CO; CO[C@H]1O[C@H](CO)[C@@H](S
    )[C@H](O)[C@H]1O    		 methyl 4-thio-alpha-D-glucopyranoside;
    O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE;
    methyl 4-thio-alpha-D-glucoside;
    methyl 4-thio-D-glucoside;
    methyl 4-thio-glucoside
    33169 MA4
    DB03472
    ZINC000016051503    		 97 C24 H44 O11 InChI=1S/C24H44O11/c25-12
    -15-17(27)18(28)20(30)24(
    33-15)35-22-16(13-26)34-2
    3(21(31)19(22)29)32-11-7-
    2-1-4-8-14-9-5-3-6-10-14/
    h14-31H,1-13H2/t15-,16-,1
    7-,18+,19-,20-,21-,22-,23
    -,24-/m1/s1;
    WUCWJXGMSXTDAV-QKMCSOCLSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC
    CCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH
    ]1O; O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(
    O)C(O)C2O)C(O)C3O)CO; C1CCC(CC1)CCCCCCOC
    2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)
    O; C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O)O)O; OC[C@H]1O[C
    @H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC
    CC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C
    @@H]1O    		 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
    33170 MA5
    ZINC000058649445    		 12 C20 H36 O11 InChI=1S/C20H36O11/c21-8-
    11-13(23)14(24)16(26)20(2
    9-11)31-18-12(9-22)30-19(
    17(27)15(18)25)28-7-6-10-
    4-2-1-3-5-10/h10-27H,1-9H
    2/t11-,12-,13-,14+,15-,16
    -,17-,18-,19-,20-/m1/s1;
    RHXPDNGQJSXOMW-OIIXUNCGSA-N    		 C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(
    O3)CO)O)O)O)O)O; C1CCC(CC1)CCO[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@
    H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O; O
    C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H
    ](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2[CH](O)
    [CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O; O(CCC1CCCCC1)C3OC(C(OC2OC
    (CO)C(O)C(O)C2O)C(O)C3O)CO    		 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL;
    CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
    33171 MA6
    CHEMBL1234197    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-1
    6(2)10-7-11(14-4-13-10)17
    (5-15-7)12-9(19)8(18)6(24
    -12)3-23-25(20,21)22/h4-6
    ,8-9,12,18-19H,3H2,1-2H3,
    (H2,20,21,22)/t6-,8-,9-,1
    2-/m1/s1;
    OWRDTHWSVNWFAZ-WOUKDFQISA-N    		 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; CN(C)c1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)O)O)O; CN(C)c1ncnc2c1ncn2C1OC(C
    OP(=O)(O)O)C(O)C1O; CN(C)c1c2c(ncn1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O    		 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
    33172 MA7
    ZINC000058638649    		 0 C11 H17 N5 O6 P InChI=1S/C11H16N5O6P/c1-1
    5-4-14-11-9(10(15)12)13-5
    -16(11)8-2-6(17)7(22-8)3-
    21-23(18,19)20/h4-8,12,17
    H,2-3H2,1H3,(H2,18,19,20)
    /p+1/t6-,7+,8+/m0/s1;
    ZADFQQACHTYMIF-XLPZGREQSA-O    		 C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cn
    c1c(N)[n+](cnc12)C)CC3O; C[n+]1cnc2c(c1N
    )ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)
    O; C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3; C[n+]1cnc2c(c1N)ncn2C
    3CC(C(O3)COP(=O)(O)O)O    		 1N-METHYLADENOSINE-5'-MONOPHOSPHATE
    33173 MA8
    ZINC000100080304    		 1 C15 H28 N2 O11 S InChI=1S/C15H28N2O11S/c16
    -3(2-29)14(26)17-5-7(20)6
    (19)4(1-18)27-15(5)28-13-
    11(24)9(22)8(21)10(23)12(
    13)25/h3-13,15,18-25,29H,
    1-2,16H2,(H,17,26)/t3-,4+
    ,5+,6+,7+,8-,9-,10+,11+,1
    2+,13-,15+/m0/s1;
    ZGXSCMBZZVXWGF-BSEFFJTHSA-N    		 N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](C
    O)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](
    O)[CH]2O; O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O
    )C(O)C(O)C1O)CO)C(N)CS; C(C1C(C(C(C(O1)O
    C2C(C(C(C(C2O)O)O)O)O)NC(=O)C(CS)N)O)O)O
    ; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O
    C2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O
    )NC(=O)[C@H](CS)N)O)O)O; N[C@@H](CS)C(=O
    )N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@
    @H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@
    H](O)[C@H]2O    		 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside;
    (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucoside;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-D-glucoside;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-glucoside
    33174 MA9
    CHEMBL1234200
    DB08164
    ZINC000014958825    		 1 C22 H21 F3 N4 O2 S InChI=1S/C22H21F3N4O2S/c1
    -32(30,31)14-4-2-3-13(7-1
    4)21-10-22(28-12-27-21)29
    -6-5-15(20(26)11-29)16-8-
    18(24)19(25)9-17(16)23/h2
    -4,7-10,12,15,20H,5-6,11,
    26H2,1H3/t15-,20+/m1/s1;
    GOBIXGZJSMAOFV-QRWLVFNGSA-N    		 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3
    )N)c4cc(c(cc4F)F)F; CS(=O)(=O)c1cccc(c1)
    c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(c
    c4F)F)F; C[S](=O)(=O)c1cccc(c1)c2cc(ncn2
    )N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F; C[S
    ](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H](
    [C@@H](N)C3)c4cc(F)c(F)cc4F; O=S(=O)(c1c
    ccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C
    (N)C4)C    		 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
    33175 MAA
    CHEMBL1234201
    ZINC000000901468    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5-2
    )4(6)7/h3,5H,1-2H3,(H,6,7
    )/t3-/m0/s1;
    GDFAOVXKHJXLEI-VKHMYHEASA-N    		 CN[C@@H](C)C(O)=O; O=C(O)C(NC)C; CN[CH](
    C)C(O)=O; CC(C(=O)O)NC; C[C@@H](C(=O)O)N
    C    		 N-methyl-L-alanine
    33176 MAB
    DB01687    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8+,9+,10-,1
    1-,12+/m1/s1;
    GUBGYTABKSRVRQ-PZPXDAEZSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O
    [C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO
    )O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O
    )C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2
    O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH
    ](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O
    )[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)
    [C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@
    H](O)[C@@H]1O    		 MANNOBIOSE
    33177 MAC
    DB02176    		 0 C2 H3 Hg O2 InChI=1S/C2H4O2.Hg/c1-2(3
    )4;/h1H3,(H,3,4);/q;+2/p-
    1;
    QWSOAYZXYZDDPB-UHFFFAOYSA-M    		 [Hg+]OC(=O)C; CC(=O)O[Hg+] MERCURY ACETATE ION
    33178 MAD
    DB03318    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-3-14-10-6(9(15)12)13-4-
    16(10)11-8(18)7(17)5(23-1
    1)2-22-24(19,20)21/h3-5,7
    -8,11-12,17-18H,2H2,1H3,(
    H2,19,20,21)/b12-9-/t5-,7
    -,8-,11-/m1/s1;
    BKBYKEWNXKDACS-JOLDIKRXSA-N    		 CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]3O; [H]/N=C\1/c2c(n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )(O)O)O)O)N=CN1C; P(O)(=O)(OCC1OC(C(C1O)
    O)n2cnc3\C(=N)N(C)C=Nc23)O; CN1C=Nc2c(nc
    n2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=N; CN1C=
    Nc2n(cnc2C1=N)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O    		 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
    33179 MAE
    ZINC000012358683    		 0 C4 H4 O4 InChI=1S/C4H4O4/c5-3(6)1-
    2-4(7)8/h1-2H,(H,5,6)(H,7
    ,8)/b2-1-;
    VZCYOOQTPOCHFL-UPHRSURJSA-N    		 OC(=O)\C=C/C(O)=O; C(=CC(=O)O)C(=O)O; C(
    =C/C(=O)O)/C(=O)O; O=C(O)\C=C/C(=O)O; OC
    (=O)C=CC(O)=O    		 MALEIC ACID
    33180 MAF
    DB04084
    ZINC000004544633    		 7 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3+,4-,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-AIECOIEWSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@H]
    (O)[C@@H](F)[C@@H](O)[C@@H]1O; C([C@@H]1
    [C@H]([C@@H]([C@@H]([C@H](O1)O)F)O)O)O;
    OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O; FC1
    C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-alpha-D-mannopyranose;
    2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE;
    2-deoxy-2-fluoro-D-mannose;
    2-deoxy-2-fluoro-mannose
    33181 MAG
    DB04426
    ZINC000005234411    		 17 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(12
    )10-6-8(14)7(13)5(3-11)16
    -9(6)15-2/h5-9,11,13-14H,
    3H2,1-2H3,(H,10,12)/t5-,6
    -,7-,8-,9-/m1/s1;
    ZEVOCXOZYFLVKN-JGKVKWKGSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)
    =O; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO
    )C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @H]1OC)CO)O)O; CC(=O)NC1C(C(C(OC1OC)CO)O
    )O    		 methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    BETA-METHYL-N-ACETYL-D-GLUCOSAMINE;
    methyl 2-acetamido-2-deoxy-beta-D-glucoside;
    methyl 2-acetamido-2-deoxy-D-glucoside;
    methyl 2-acetamido-2-deoxy-glucoside
    33182 MAH
    CHEMBL50444
    DB04377
    ZINC000000001669    		 18 C6 H10 O5 InChI=1S/C6H10O5/c1-6(11,
    2-4(7)8)3-5(9)10/h11H,2-3
    H2,1H3,(H,7,8)(H,9,10);
    NPOAOTPXWNWTSH-UHFFFAOYSA-N    		 CC(CC(=O)O)(CC(=O)O)O; CC(O)(CC(O)=O)CC(
    O)=O; O=C(O)CC(O)(C)CC(=O)O    		 3-HYDROXY-3-METHYL-GLUTARIC ACID
    33183 MAI 0 C7 H18 N4 O InChI=1S/C7H18N4O/c1-5(12
    )6(8)3-2-4-11-7(9)10/h5-6
    ,12H,2-4,8H2,1H3,(H4,9,10
    ,11)/t5-,6+/m1/s1;
    SWSXAPDUHMOBQP-RITPCOANSA-N    		 C[CH](O)[CH](N)CCCNC(N)=N; C[C@@H](O)[C@
    @H](N)CCCNC(N)=N; C[C@H]([C@H](CCCNC(=N)
    N)N)O; [N@H]=C(NCCCC(N)C(O)C)N; CC(C(CCC
    NC(=N)N)N)O    		 DEOXO-METHYLARGININE
    33184 MAJ
    CHEMBL364869
    DB08165
    ZINC000000394620    		 2 C9 H11 N O2 S InChI=1S/C9H11NO2S/c10-13
    (11,12)9-5-4-7-2-1-3-8(7)
    6-9/h4-6H,1-3H2,(H2,10,11
    ,12);
    XVQJTFMKKZBBSX-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)CCC2; O=S(=O)(c1ccc
    2c(c1)CCC2)N; N[S](=O)(=O)c1ccc2CCCc2c1    		 indane-5-sulfonamide
    33185 MAK
    DB03589
    ZINC000001532759    		 7 C3 H2 O5 InChI=1S/C3H2O5/c4-1(2(5)
    6)3(7)8/h(H,5,6)(H,7,8);
    XEEVLJKYYUVTRC-UHFFFAOYSA-N    		 O=C(O)C(=O)C(=O)O; OC(=O)C(=O)C(O)=O; C(
    =O)(C(=O)O)C(=O)O    		 ALPHA-KETOMALONIC ACID
    33186 MAL 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1+,12-/m1/s1;
    GUBGYTABKSRVRQ-ASMJPISFSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO
    )O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)
    [C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@
    @H](O)[C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C2
    OC(C(O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(O
    C(C(C2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C
    H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O    		 MALTOSE
    33187 MAM
    CHEMBL195368
    DB01979    		 0 C7 H14 O6 InChI=1/C7H14O6/c1-12-7-6
    (11)5(10)4(9)3(2-8)13-7/h
    3-11H,2H2,1H3/t3-,4-,5+,6
    +,7+/m1/s1;
    HOVAGTYPODGVJG-VEIUFWFVBN    		 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H
    ]1O; OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@
    H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C
    (C(C(O1)CO)O)O)O    		 1-O-METHYL-ALPHA-D-MANNOSE
    33188 MAN
    CHEMBL365590
    ZINC000003860903    		 5529 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4+,5+,6+/m
    1/s1;
    WQZGKKKJIJFFOK-PQMKYFCFSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](O)
    [C@@H](O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@
    H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-D-mannopyranose;
    alpha-D-mannose;
    D-mannose;
    mannose
    33189 MAO
    CHEMBL461780    		 2 C13 H21 N7 O4 InChI=1S/C13H21N7O4/c1-19
    (2-3-23-15)4-7-9(21)10(22
    )13(24-7)20-6-18-8-11(14)
    16-5-17-12(8)20/h5-7,9-10
    ,13,21-22H,2-4,15H2,1H3,(
    H2,14,16,17)/t7-,9-,10-,1
    3-/m1/s1;
    PPIPUCUVJJZYEK-QYVSTXNMSA-N    		 CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O;
    C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)O; CN(CCON)C[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; n
    2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N;
    CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23    		 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
    33190 MAP 6 C10 H16 Mg N6 O12 P3 InChI=1S/C10H17N6O12P3.Mg
    .H/c11-8-5-9(13-2-12-8)16
    (3-14-5)10-7(18)6(17)4(27
    -10)1-26-31(24,25)28-30(2
    2,23)15-29(19,20)21;;/h2-
    4,6-7,10,17-18H,1H2,(H,24
    ,25)(H2,11,12,13)(H4,15,1
    9,20,21,22,23);;/q;+1;/p-
    1/t4-,6-,7-,10-;;/m1../s1;
    QTQJEIANUKJRTB-IDIVVRGQSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O[Mg])O[P@](=O)(NP(=O
    )(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)COP(=O)(O[Mg])OP(=O)(NP(=O)(O)O)O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O
    )(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[
    CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P@@](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[
    C@@H](O)[C@H]3O    		 MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE
    33191 MAQ
    DB01825    		 1 C9 H9 N3 O InChI=1S/C9H9N3O/c1-5-3-2
    -4-6-7(5)11-9(10)12-8(6)1
    3/h2-4H,1H3,(H3,10,11,12,
    13);
    NLLZAHIPYDRNRQ-UHFFFAOYSA-N    		 Cc1cccc2c1NC(=NC2=O)N; Cc1cccc2C(=O)N=C(
    N)Nc12; O=C2N=C(Nc1c2cccc1C)N    		 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
    33192 MAR
    ZINC000058639071    		 0 C33 H39 N O13 InChI=1S/C33H39NO13/c1-12
    -27(37)18(36)9-22(44-12)4
    7-32-13(2)45-21(8-17(32)3
    4)46-20-11-33(42,14(3)35)
    10-16-24(20)31(41)26-25(2
    9(16)39)28(38)15-6-5-7-19
    (43-4)23(15)30(26)40/h5-7
    ,12-13,17-18,20-22,27,32,
    36-37,39,41-42H,8-11,34H2
    ,1-4H3/t12-,13-,17-,18-,2
    0-,21-,22-,27-,32+,33-/m0
    /s1;
    QTGKDZKONUUXOU-NIGIIATCSA-N    		 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[
    C@@H](O[C@H](C[C@@H]2N)O[C@H]3C[C@@](Cc4
    c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=
    O)C)O)C)O)O; CC1C(C(CC(O1)OC2C(OC(CC2N)O
    C3CC(Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)O
    C)O)(C(=O)C)O)C)O)O; COc1cccc2C(=O)c3c(O
    )c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O[CH
    ]6C[CH](O)[CH](O)[CH](C)O6)[CH](C)O5)c4c
    (O)c3C(=O)c12)C(C)=O; O=C2c1c(O)c6c(c(O)
    c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC6OC5
    OC(C(OC4OC(C(O)C(O)C4)C)C(N)C5)C; COc1cc
    cc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C
    [C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[
    C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(
    C)=O    		 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN;
    MAR70;
    DAUNOMYCIN DERIVATIVE
    33193 MAS
    CHEMBL1161203
    ZINC000004722957    		 0 C2 H7 N O3 S InChI=1S/C2H7NO3S/c1-3(2)
    7(4,5)6/h1-2H3,(H,4,5,6);
    YGNOYUCUPMACDT-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)O; CN(C)[S](O)(=O)=O; O=S(
    =O)(O)N(C)C    		 dimethylsulfamic acid
    33194 MAT
    ZINC000005963302    		 0 C9 H19 N O3 InChI=1S/C9H19NO3/c1-6(2)
    10-7-5-13-9(11)4-8(7)12-3
    /h6-11H,4-5H2,1-3H3/t7-,8
    -,9+/m0/s1;
    GSIBYRWDWAKORN-XHNCKOQMSA-N    		 CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O; O(C)C1
    C(NC(C)C)COC(O)C1; CO[C@H]1C[C@H](O)OC[C
    @@H]1NC(C)C; CC(C)NC1COC(CC1OC)O; CO[CH]
    1C[CH](O)OC[CH]1NC(C)C    		 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose;
    2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-threo-pentose
    33195 MAU 4 C44 H62 N2 O12 InChI=1S/C44H62N2O12/c1-1
    0-12-14-22-32-43(6,7)39(5
    1)40(52)44(55,58-32)29(11
    -2)41(53)45-24-18-17-20-2
    7(4)37(56-9)28(5)38-36(50
    )35(49)31(57-38)21-16-13-
    15-19-26(3)34(48)33-30(47
    )23-25-46(8)42(33)54/h10,
    12-23,25,28-29,31-32,35-4
    0,47,49-52,55H,11,24H2,1-
    9H3,(H,45,53)/b12-10-,15-
    13+,18-17+,21-16+,22-14+,
    26-19+,27-20+/t28-,29-,31
    -,32+,35+,36+,37-,38+,39+
    ,40-,44-/m1/s1;
    NTAHMPNXQOYXSX-WKSONYIQSA-N    		 CC[CH](C(=O)NCC=CC=C(C)[CH](OC)[CH](C)[C
    H]1O[CH](C=CC=CC=C(C)C(=O)C2=C(O)C=CN(C)
    C2=O)[CH](O)[CH]1O)[C]3(O)O[CH](C=CC=CC)
    C(C)(C)[CH](O)[CH]3O; CC[C@H](C(=O)NC/C=
    C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H
    ](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2=
    O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C
    \C=C/C)C(C)(C)[C@@H](O)[C@H]3O; O=C1N(C=
    CC(O)=C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)
    C(C)C(OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C
    =C\C=C/C)C(C(O)C3O)(C)C)\C)C)C; CCC(C(=O
    )NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C
    )C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C
    (C(O3)C=CC=CC)(C)C)O)O)O; CC[C@H](C(=O)N
    C\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H]
    ([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2
    =C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C
    @@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O    		 N-METHYL KIRROMYCIN;
    AURODOX;
    1-METHYLMOCIMYCIN;
    ANTIBIOTIC X-5108;
    GOLDINODOX;
    GOLDINOMYCIN
    33196 MAV
    DB01982    		 30 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3-,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-BYHBOUFCSA-N    		 [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C
    (=O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O
    [CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O;
    O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O
    )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 alpha-D-mannopyranuronic acid;
    alpha-D-mannuronic acid;
    D-mannuronic acid;
    mannuronic acid
    33197 MAW
    DB02734    		 28 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    -,6+/m0/s1;
    IAKKJSVSFCTLRY-NVFHJIOMSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@H]([C
    @H]([C@H]1O)O)O)C(=O)O; O[CH]1OC(=C[CH](
    O)[CH]1O)C(O)=O; OC1C(O)C(O)C=C(O1)C(=O)
    O; O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O    		 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid;
    4-deoxy-alpha-L-erythro-hex-4-enuronic acid;
    4-deoxy-L-erythro-hex-4-enuronic acid;
    4-deoxy-erythro-hex-4-enuronic acid
    33198 MAX
    CHEMBL425148
    DB04200
    ZINC000001595957    		 1 C20 H22 O6 InChI=1S/C20H22O6/c1-24-1
    8-9-12(3-5-16(18)21)7-14-
    11-26-20(23)15(14)8-13-4-
    6-17(22)19(10-13)25-2/h3-
    6,9-10,14-15,21-22H,7-8,1
    1H2,1-2H3/t14-,15+/m0/s1;
    MATGKVZWFZHCLI-LSDHHAIUSA-N    		 O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC
    )c3; COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c
    (OC)c3)ccc1O; COc1cc(ccc1O)C[C@H]2COC(=O
    )[C@@H]2Cc3ccc(c(c3)OC)O; COc1cc(C[C@H]2
    COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O; CO
    c1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O    		 MATAIRESINOL;
    ARTIGENIN CONGENER;
    DIBENZYLBUTYROLACTONE LIGNANOLIDE
    33199 MAY
    DB02465
    ZINC000017654246    		 27 C21 H36 F O2 P InChI=1S/C21H36FO2P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-25
    (22,23)24-2/h7-8,10-11,13
    -14,16-17H,3-6,9,12,15,18
    -21H2,1-2H3/b8-7-,11-10-,
    14-13-,17-16-/t25-/m0/s1;
    KWKZCGMJGHHOKJ-WTIHWRCNSA-N    		 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)
    (OC)F; CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O
    )OC; CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F;
    CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)
    (=O)OC; FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C
    \C=C/CCCCC    		 METHYL ARACHIDONYL FLUOROPHOSPHONATE;
    MAFP
    33200 MAZ 0 C8 H9 N O3 InChI=1S/C8H9NO3/c9-7-3-1
    -2-6(4-7)5-12-8(10)11/h1-
    4H,5,9H2,(H,10,11);
    CWAAZOLITXUAMV-UHFFFAOYSA-N    		 c1cc(cc(c1)N)COC(=O)O; Nc1cccc(COC(O)=O)
    c1; O=COCc1cc(N)ccc1    		 FORMIC ACID 3-AMINO-BENZYL ESTER;
    META-AMINO BENZYLOCARBONYL
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).