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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    16201 CIN
    DB02126
    ZINC000000074762    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-9(12
    )6-3-7-1-4-8(5-2-7)10(13)
    14/h1-6H,(H,11,12)(H,13,1
    4)/b6-3+;
    HAEJSGLKJYIYTB-ZZXKWVIFSA-N    		 c1cc(ccc1\C=C\C(=O)O)C(=O)O; c1cc(ccc1C=
    CC(=O)O)C(=O)O; OC(=O)/C=C/c1ccc(cc1)C(O
    )=O; OC(=O)C=Cc1ccc(cc1)C(O)=O; O=C(O)c1
    ccc(\C=C\C(=O)O)cc1    		 4-CARBOXYCINNAMIC ACID
    16202 CIO
    CHEMBL511115
    DB03849
    ZINC000100042108    		 4 C20 H25 N O4 InChI=1S/C20H25NO4/c1-24-
    17-7-6-15(12-18(17)25-16-
    4-2-3-5-16)20(13-21)10-8-
    14(9-11-20)19(22)23/h6-7,
    12,14,16H,2-5,8-11H2,1H3,
    (H,22,23)/t14-,20-;
    CFBUZOUXXHZCFB-OYOVHJISSA-N    		 COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)
    =O)C#N; O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c
    (OC)cc2)CC3; COc1ccc(cc1OC2CCCC2)C3(CCC(
    CC3)C(=O)O)C#N; COc1ccc(cc1OC2CCCC2)[C@]
    3(CC[C@@H](CC3)C(O)=O)C#N    		 CILOMILAST;
    CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
    16203 CIP
    ZINC000005851142    		 2 C7 H13 O7 P InChI=1S/C7H13O7P/c8-3-2-
    1-15(12,13)14-7(2)6(11)5(
    10)4(3)9/h2-11H,1H2,(H,12
    ,13)/t2-,3+,4-,5+,6-,7-/m
    1/s1;
    HSPMBPCIFXNUBY-YXVPSNDASA-N    		 C1C2C(C(C(C(C2OP1(=O)O)O)O)O)O; O[C@H]1[
    C@H](O)[C@@H](O)[C@@H]2O[P@@](O)(=O)C[C@
    @H]2[C@@H]1O; O[CH]1[CH](O)[CH](O)[CH]2O
    [P](O)(=O)C[CH]2[CH]1O; C1[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H]([C@@H]2O[P@]1(=O)O)O)
    O)O)O; O=P1(OC2C(C1)C(O)C(O)C(O)C2O)O    		 INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
    16204 CIQ
    CHEMBL1231795
    ZINC000058638344    		 4 C30 H47 N5 O2 InChI=1S/C30H47N5O2/c1-22
    (2)35-17-12-24(13-18-35)3
    1-30-25-20-27(36-3)28(37-
    19-9-16-34-14-7-8-15-34)2
    1-26(25)32-29(33-30)23-10
    -5-4-6-11-23/h20-24H,4-19
    H2,1-3H3,(H,31,32,33);
    QOECJCJVIMVJGX-UHFFFAOYSA-N    		 COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN
    4CCCC4)C5CCCCC5; O(c5cc2c(nc(nc2NC1CCN(C
    (C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C; CC(C
    )N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)O
    CCCN5CCCC5)OC    		 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
    16205 CIR
    CHEMBL444814
    DB00155
    ZINC000001532614    		 21 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-4(5
    (10)11)2-1-3-9-6(8)12/h4H
    ,1-3,7H2,(H,10,11)(H3,8,9
    ,12)/t4-/m0/s1;
    RHGKLRLOHDJJDR-BYPYZUCNSA-N    		 C(C[C@@H](C(=O)O)N)CNC(=O)N; O=C(O)C(N)C
    CCNC(=O)N; N[C@@H](CCCNC(N)=O)C(O)=O; C(
    CC(C(=O)O)N)CNC(=O)N; N[CH](CCCNC(N)=O)C
    (O)=O    		 CITRULLINE
    16206 CIS
    DB04661
    ZINC000096006127    		 20 C48 H91 N O11 S InChI=1S/C48H91NO11S/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-26-28-30-3
    2-34-36-38-44(52)49-41(42
    (51)37-35-33-31-29-27-25-
    16-14-12-10-8-6-4-2)40-58
    -48-46(54)47(60-61(55,56)
    57)45(53)43(39-50)59-48/h
    17-18,35,37,41-43,45-48,5
    0-51,53-54H,3-16,19-34,36
    ,38-40H2,1-2H3,(H,49,52)(
    H,55,56,57)/b18-17-,37-35
    +/t41-,42+,43+,45-,46+,47
    -,48+/m0/s1;
    ZZQWQNAZXFNSEP-JCOQVFCVSA-N    		 CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O
    )O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O;
    CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@
    H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O
    )[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCC
    C; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCC
    CCCCCCCC\C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCC
    CCCC)C1O)CO; CCCCCCCCCCCCCC=CC(C(COC1C(C
    (C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCC
    CCCCCCC=CCCCCCCCC)O; CCCCCCCCCCCCCC=C[CH
    ](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S
    ](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=C
    CCCCCCCC    		 (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE;
    (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL;
    CIS-TETRACOSENOYL SULFATIDE
    16207 CIT
    CHEMBL1261
    DB04272
    ZINC000000895081    		 22 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    6(13,5(11)12)2-4(9)10/h13
    H,1-2H2,(H,7,8)(H,9,10)(H
    ,11,12);
    KRKNYBCHXYNGOX-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(=O)O)(C(=O)O)O; O=C(O)CC(O
    )(C(=O)O)CC(=O)O; OC(=O)CC(O)(CC(O)=O)C(
    O)=O    		 CITRIC ACID
    16208 CIU
    CHEMBL1231797
    DB02029
    ZINC000001003537    		 3 C13 H17 I N2 O InChI=1S/C13H17IN2O/c14-1
    0-6-8-12(9-7-10)16-13(17)
    15-11-4-2-1-3-5-11/h6-9,1
    1H,1-5H2,(H2,15,16,17);
    AQTBUVAFYDVTFD-UHFFFAOYSA-N    		 Ic1ccc(NC(=O)NC2CCCCC2)cc1; O=C(NC1CCCCC
    1)Nc2ccc(I)cc2; c1cc(ccc1NC(=O)NC2CCCCC2
    )I    		 N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
    16209 CIV 0 C17 H23 N4 O4 InChI=1S/C17H22N4O4/c18-8
    -2-1-3-13(19)16-20-14(17(
    25)21(16)10-15(23)24)9-11
    -4-6-12(22)7-5-11/h4-7,13
    H,1-3,8-10,18-19H2,(H-,22
    ,23,24)/p+1/t13-/m0/s1;
    UNAYNKWNLZGKRW-ZDUSSCGKSA-O    		 NCCCC[C@H](N)C1=[N+](CC(O)=O)C(=O)C(=N1)
    Cc2ccc(O)cc2; NCCCC[CH](N)C1=[N+](CC(O)=
    O)C(=O)C(=N1)Cc2ccc(O)cc2; NCCCCC(N)C=1N
    =C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O; c1cc
    (ccc1CC2=NC(=[N+](C2=O)CC(=O)O)[C@H](CCC
    CN)N)O; c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O
    )O)C(CCCCN)N)O    		 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide;
    CHROMOPHORE (LYS-TYR-GLY)
    16210 CIW
    ZINC000066166931    		 2 C17 H12 Cl N O5 InChI=1S/C17H12ClNO5/c18-
    11-2-3-12-10(5-11)6-14(20
    )19(12)7-9-1-4-13-16(24-8
    -23-13)15(9)17(21)22/h1-5
    H,6-8H2,(H,21,22);
    ZWUIUQQUOGIKGU-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)O
    CO4; OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)cc
    c4OCOc14; Clc1cc2c(cc1)N(C(=O)C2)Cc3ccc4
    OCOc4c3C(=O)O    		 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
    16211 CIX
    CHEMBL114388
    ZINC000169998630    		 3 C25 H42 B N3 O6 InChI=1S/C25H42BN3O6/c1-1
    6(2)12-20(24(31)29-22(26(
    33)34)14-18(5)6)27-23(30)
    21(13-17(3)4)28-25(32)35-
    15-19-10-8-7-9-11-19/h7-1
    1,16-18,20-22,33-34H,12-1
    5H2,1-6H3,(H,27,30)(H,28,
    32)(H,29,31)/t20-,21-,22-
    /m0/s1;
    MWKOOGAFELWOCD-FKBYEOEOSA-N    		 B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)
    [C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O; B(C(
    CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(
    =O)OCc1ccccc1)(O)O; CC(C)C[CH](NC(=O)[CH
    ](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc
    cc1)B(O)O; O=C(NC(B(O)O)CC(C)C)C(NC(=O)C
    (NC(=O)OCc1ccccc1)CC(C)C)CC(C)C; CC(C)C[
    C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C
    )C)NC(=O)OCc1ccccc1)B(O)O    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide;
    MG262
    16212 CIY
    CHEMBL242529
    ZINC000001529491    		 11 C10 H10 O3 InChI=1S/C10H10O3/c1-13-1
    0-7-8(3-2-6-11)4-5-9(10)1
    2/h2-7,12H,1H3/b3-2+;
    DKZBBWMURDFHNE-NSCUHMNNSA-N    		 COc1cc(\C=C\C=O)ccc1O; O=C\C=C\c1cc(OC)c
    (O)cc1; COc1cc(ccc1O)/C=C/C=O; COc1cc(C=
    CC=O)ccc1O; COc1cc(ccc1O)C=CC=O    		 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;
    Coniferaldehyde
    16213 CIZ
    DB04734
    ZINC000003860287    		 1 C5 H6 O4 InChI=1S/C5H6O4/c1-3(5(8)
    9)2-4(6)7/h2H,1H3,(H,6,7)
    (H,8,9)/b3-2-;
    HNEGQIOMVPPMNR-IHWYPQMZSA-N    		 CC(=CC(=O)O)C(=O)O; C/C(=C/C(=O)O)/C(=O)
    O; CC(=C/C(O)=O)/C(O)=O; O=C(O)C(C)=[C@H
    ]C(O)=O; CC(=CC(O)=O)C(O)=O    		 (~{Z})-2-methylbut-2-enedioic acid;
    CITRACONATE
    16214 CJ0 2 C9 H15 N5 O InChI=1S/C9H15N5O/c1-11-7
    -6-8(13-9(10)12-7)14-2-4-
    15-5-3-14/h6H,2-5H2,1H3,(
    H3,10,11,12,13);
    AXNKRMOVKAQSAE-UHFFFAOYSA-N    		 CNc1cc(nc(n1)N)N2CCOCC2; CNc1cc(nc(N)n1)
    N2CCOCC2    		 N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    16215 CJ1 0 C11 H14 N3 O8 P InChI=1S/C11H14N3O8P/c15-
    6-3-8(22-7(6)4-21-23(18,1
    9)20)14-2-1-5-9(14)12-11(
    17)13-10(5)16/h1-2,6-8,15
    H,3-4H2,(H2,18,19,20)(H2,
    12,13,16,17)/t6-,7+,8+/m0
    /s1;
    KGLSEDQJBHBOAW-XLPZGREQSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3c(
    O)nc(O)nc23; c1cn(c2c1c(nc(n2)O)O)[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)O)O; O[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3c(O)n
    c(O)nc23; c1cn(c2c1c(nc(n2)O)O)C3CC(C(O3
    )COP(=O)(O)O)O; c3(nc2n(C1CC(C(COP(O)(=O
    )O)O1)O)ccc2c(n3)O)O    		 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
    16216 CJ2
    CHEMBL4174786    		 2 C18 H15 F3 N4 O3 InChI=1S/C18H15F3N4O3/c1-
    28-14-7-5-11(6-8-14)10-25
    -15(17(27)23-24-25)16(26)
    22-13-4-2-3-12(9-13)18(19
    ,20)21/h2-9,27H,10H2,1H3,
    (H,22,26);
    IMCLZLUHJZCWCW-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3
    )C(F)(F)F; COc1ccc(Cn2nnc(O)c2C(=O)Nc3cc
    cc(c3)C(F)(F)F)cc1    		 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
    16217 CJ3
    CHEMBL5200647
    ZINC000197402311    		 2 C8 H8 B N3 O S InChI=1S/C8H8BN3OS/c10-8(
    14)12-9(13)7-4-2-1-3-6(7)
    5-11-12/h1-5,13H,(H2,10,1
    4);
    TVUCBNKINJLIPR-UHFFFAOYSA-N    		 B2(O)c1ccccc1C=NN2C(=S)N; B1(c2ccccc2C=N
    N1C(=S)N)O; NC(=S)N1N=Cc2ccccc2B1O    		 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
    16218 CJ4 1 C21 H27 F N8 O InChI=1S/C21H27FN8O/c1-23
    -7-5-8-28(2)21-26-12-17(2
    2)19(27-21)29-13-15(14-29
    )20(31)25-11-16-10-24-18-
    6-3-4-9-30(16)18/h3-4,6,9
    -10,12,15,23H,5,7-8,11,13
    -14H2,1-2H3,(H,25,31);
    BEIRHRPFAQSBMM-UHFFFAOYSA-N    		 CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc
    4n3cccc4)F; CNCCCN(C)c1nc(c(cn1)F)N4CC(C
    (=O)NCc2cnc3ccccn23)C4; CNCCCN(C)c1ncc(F
    )c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34    		 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
    16219 CJ5
    CHEMBL4756194
    ZINC000098208745    		 1 C26 H25 F3 N8 O InChI=1S/C26H25F3N8O/c27-
    26(28,29)17-6-3-7-20(14-1
    7)33-25(38)32-19-10-8-18(
    9-11-19)31-24-30-13-12-22
    (35-24)34-23-15-21(36-37-
    23)16-4-1-2-5-16/h3,6-16H
    ,1-2,4-5H2,(H2,32,33,38)(
    H3,30,31,34,35,36,37);
    GBMIFBVLJSCVJT-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)N
    c4cc([nH]n4)C5CCCC5)C(F)(F)F; FC(F)(F)c1
    cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C
    5CCCC5)n3)cc2)c1    		 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
    16220 CJ6 2 C12 H20 N6 InChI=1S/C12H20N6/c1-17-4
    -6-18(7-5-17)11-8-10(14-9
    -2-3-9)15-12(13)16-11/h8-
    9H,2-7H2,1H3,(H3,13,14,15
    ,16);
    FIEMJUXXGVKTNG-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2; CN1CCN(C
    C1)c2cc(nc(n2)N)NC3CC3    		 N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    16221 CJ7
    CHEMBL1321509
    ZINC000002436011    		 1 C17 H20 F N5 S InChI=1S/C17H20FN5S/c1-22
    -14-6-5-12(18)11-13(14)15
    -16(22)19-17(21-20-15)24-
    10-9-23-7-3-2-4-8-23/h5-6
    ,11H,2-4,7-10H2,1H3;
    PJAMRTSMBXZGCY-UHFFFAOYSA-N    		 Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F; Cn
    1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13; c1c2
    c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4    		 8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
    16222 CJ8 1 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-3-
    5-11-9(15)7(13)8(14)10(16
    )12-6-4-2/h7-8,13-14H,3-6
    H2,1-2H3,(H,11,15)(H,12,1
    6)/t7-,8-/m1/s1;
    GCNAACQQQUCOMO-HTQZYQBOSA-N    		 CCCNC(=O)C(C(C(=O)NCCC)O)O; CCCNC(=O)[C@
    @H]([C@H](C(=O)NCCC)O)O; CCCNC(=O)[C@H](
    O)[C@@H](O)C(=O)NCCC; CCCNC(=O)[CH](O)[C
    H](O)C(=O)NCCC    		 (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
    16223 CJ9 2 C12 H19 N5 InChI=1S/C12H19N5/c13-12-
    15-10(14-9-4-5-9)8-11(16-
    12)17-6-2-1-3-7-17/h8-9H,
    1-7H2,(H3,13,14,15,16);
    KEJKDPAZBYTTRQ-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCCCC2)N)NC3CC3; Nc1nc(NC2CC
    2)cc(n1)N3CCCCC3    		 N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    16224 CJA
    CHEMBL1575436
    ZINC000001038456    		 6 C17 H20 N2 O S3 InChI=1S/C17H20N2OS3/c1-1
    7(2,3)12(20)9-23-16-18-7-
    10-5-6-11-8-22-15(21-4)13
    (11)14(10)19-16/h7-8H,5-6
    ,9H2,1-4H3;
    ZVUPMFXOKKTVQT-UHFFFAOYSA-N    		 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12;
    CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC
    2; c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)
    =O)n3    		 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
    16225 CJB
    CHEMBL1096135
    ZINC000033976689    		 2 C10 H14 N2 O7 InChI=1S/C10H14N2O7/c13-3
    -4-6(15)7(16)8(17)9(19-4)
    12-2-1-5(14)11-10(12)18/h
    1-2,4,6-9,13,15-17H,3H2,(
    H,11,14,18)/t4-,6-,7+,8-,
    9-/m1/s1;
    PBGBADORVLQASN-DDIGBBAMSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC
    (=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(C(O2
    )CO)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (O)[C@@H]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)O)O; O=C1NC(=O)N(C=C1)C2OC(C(O)C(O
    )C2O)CO    		 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucopyranosyl-uracil;
    1-beta-D-glucosylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucosylpyrimidine-2,4(1H,3H)-dione;
    1-glucosylpyrimidine-2,4(1H,3H)-dione
    16226 CJC
    CHEMBL2331826
    ZINC000095588604    		 2 C19 H19 Cl N8 O S InChI=1S/C19H19ClN8OS/c1-
    2-11-15(20)14-17(25-11)26
    -19(27-18(14)28-4-3-9(21)
    8-28)30-10-5-12-16(22-6-1
    0)23-7-13(29)24-12/h5-7,9
    H,2-4,8,21H2,1H3,(H,24,29
    )(H,25,26,27)/t9-/m1/s1;
    QARZTJJXVNQVNZ-SECBINFHSA-N    		 O=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c
    (n3)CC)cnc5N=C4; CCc1c(c2c([nH]1)nc(nc2N
    3CC[C@H](C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl;
    CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5
    CC[CH](N)C5)c2c1Cl; CCc1c(c2c([nH]1)nc(n
    c2N3CCC(C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl;
    CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5C
    C[C@@H](N)C5)c2c1Cl    		 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
    16227 CJD
    CHEMBL4080228
    DB14799    		 2 C22 H24 Cl2 N2 O5 InChI=1S/C22H24Cl2N2O5/c1
    -11-6-17(29-2)15(21(27)25
    -11)8-26-5-4-13-16(23)7-1
    4(19(24)18(13)22(26)28)20
    (30-3)12-9-31-10-12/h6-7,
    12,20H,4-5,8-10H2,1-3H3,(
    H,25,27)/t20-/m1/s1;
    RXCVUHMIWHRLDF-HXUWFJFHSA-N    		 CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)C
    l)[C@@H](C4COC4)OC)Cl)OC; CO[C@H](C1COC1
    )c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O
    )c3c2Cl; c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=
    C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl; CC1=CC(=
    C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4CO
    C4)OC)Cl)OC; CO[CH](C1COC1)c2cc(Cl)c3CCN
    (CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl    		 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    16228 CJE
    ZINC000002534764    		 1 C7 H12 O3 InChI=1S/C7H12O3/c1-4-10-
    7(9)5(2)6(3)8/h5H,4H2,1-3
    H3/t5-/m1/s1;
    FNENWZWNOPCZGK-RXMQYKEDSA-N    		 CCOC(=O)C(C)C(=O)C; CCOC(=O)[C@H](C)C(=O
    )C; CCOC(=O)[C@H](C)C(C)=O; CCOC(=O)[CH]
    (C)C(C)=O    		 ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
    16229 CJF 2 C11 H17 N5 O InChI=1S/C11H17N5O/c12-11
    -14-9(13-8-1-2-8)7-10(15-
    11)16-3-5-17-6-4-16/h7-8H
    ,1-6H2,(H3,12,13,14,15);
    ODSBHVJNQBVQRW-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCOCC2)N)NC3CC3; Nc1nc(NC2CC
    2)cc(n1)N3CCOCC3    		 N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    16230 CJG
    CHEMBL3911017
    ZINC000217956943    		 2 C22 H21 Cl2 N3 O3 InChI=1S/C22H21Cl2N3O3/c1
    -10-7-11(2)25-21(28)16(10
    )9-27-6-5-14-17(23)8-15(2
    0(24)19(14)22(27)29)18-12
    (3)26-30-13(18)4/h7-8H,5-
    6,9H2,1-4H3,(H,25,28);
    PDKDOPJQPKXNCT-UHFFFAOYSA-N    		 CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c
    (C)onc4C)C(=O)N1)C; Cc1c(c(on1)C)c2cc(c3
    c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl
    ; c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O
    )C)Cl)c4c(noc4C)C)Cl    		 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    16231 CJH
    CHEMBL483995
    DB07561
    ZINC000100035648    		 1 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c1-3-
    24-17-6-4-5-15(11-17)14-7
    -9-16(10-8-14)21-19(23)18
    (12-20)13(2)22/h4-11,22H,
    3H2,1-2H3,(H,21,23)/b18-1
    3-;
    RPILZQUCBKIPAZ-AQTBWJFISA-N    		 CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#
    N; CCOc1cccc(c1)c2ccc(NC(=O)C(C#N)=C(C)O
    )cc2; CCOc1cccc(c1)c2ccc(NC(=O)\C(C#N)=C
    (\C)O)cc2; CCOc1cccc(c1)c2ccc(cc2)NC(=O)
    /C(=C(/C)\O)/C#N; N#C\C(=C(\O)C)C(=O)Nc2
    ccc(c1cc(OCC)ccc1)cc2    		 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide
    16232 CJI 1 C5 H10 N2 O6 Rh2 InChI=1S/C3H3N2.C2H4O2.4H
    2O.2Rh/c1-2-5-3-4-1;1-2(3
    )4;;;;;;/h1-3H;1H3,(H,3,4
    );4*1H2;;/q-1;;;;;;2*+3/p
    -5;
    BEADRPPWUGELIN-UHFFFAOYSA-I    		 CC(=O)O[Rh](O)O.O[Rh](O)n1ccnc1; CC1=O[R
    h]([Rh](O1)(O)O)(n2ccnc2)(O)O    		 cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)
    16233 CJJ
    CHEMBL4162308    		 5 C14 H13 Cl N6 O2 S2 InChI=1S/C14H13ClN6O2S2/c
    15-8-6-17-14(10-3-4-12(24
    -10)25(16,22)23)19-13(8)1
    8-11-5-9(20-21-11)7-1-2-7
    /h3-7H,1-2H2,(H2,16,22,23
    )(H2,17,18,19,20,21);
    KRMDPWLIHGQVGZ-UHFFFAOYSA-N    		 c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)
    S(=O)(=O)N; c1cc(sc1c2ncc(c(n2)Nc3cc([nH
    ]n3)C4CC4)Cl)S(=O)(=O)N; N[S](=O)(=O)c1s
    c(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2    		 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
    16234 CJK
    CHEMBL4294703    		 2 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-1
    0-2-4-11(5-3-10)9-17-15(2
    0)18-13-8-12(23(16,21)22)
    6-7-14(13)19/h2-8,19H,9H2
    ,1H3,(H2,16,21,22)(H2,17,
    18,20);
    WPPWDFYGZHFOAE-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N
    ; Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O
    )cc1    		 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    16235 CJL 1 C14 H22 N6 O InChI=1S/C14H22N6O/c15-14
    -17-12(16-10-1-2-10)7-13(
    18-14)20-5-3-19(4-6-20)11
    -8-21-9-11/h7,10-11H,1-6,
    8-9H2,(H3,15,16,17,18);
    ZGLBWQVKOMHGIB-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCN(CC2)C3COC3)N)NC4CC4; Nc1
    nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4    		 N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    16236 CJM
    CHEMBL4649135    		 2 C22 H26 F2 N8 O InChI=1S/C22H26F2N8O/c1-2
    -31-12-26-19-20(25-11-16-
    27-15-7-6-14(23)17(24)18(
    15)28-16)29-22(30-21(19)3
    1)32-9-4-3-5-13(32)8-10-3
    3/h6-7,12-13,33H,2-5,8-11
    H2,1H3,(H,27,28)(H,25,29,
    30)/t13-/m0/s1;
    HVFVQLFPRQYJTR-ZDUSSCGKSA-N    		 CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F
    )N5CCCC[C@H]5CCO; CCn1cnc2c1nc(nc2NCc3[n
    H]c4ccc(c(c4n3)F)F)N5CCCCC5CCO; CCn1cnc2
    c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCC
    C[C@H]5CCO; CCn1cnc2c(NCc3[nH]c4ccc(F)c(
    F)c4n3)nc(nc12)N5CCCC[CH]5CCO; CCn3c2nc(
    N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F
    )F    		 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
    16237 CJN
    CHEMBL4276955    		 2 C17 H27 N5 InChI=1S/C17H27N5/c1-12(2
    )22-10-9-15-16(22)17(19-1
    1-18-15)20-13-5-7-14(8-6-
    13)21(3)4/h9-14H,5-8H2,1-
    4H3,(H,18,19,20)/t13-,14-;
    ODGACFGAGYOOJS-HDJSIYSDSA-N    		 CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)
    C)c12; CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(
    C)C; CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(
    C)C)c12    		 ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
    16238 CJO 0 C15 H21 N3 O5 InChI=1S/C15H21N3O5/c1-8(
    19)13(16)14-17-11(15(23)1
    8(14)7-12(21)22)6-9-2-4-1
    0(20)5-3-9/h2-5,8,11,13-1
    4,17,19-20H,6-7,16H2,1H3,
    (H,21,22)/t8-,11-,13+,14?
    /m1/s1;
    BZMNQTKYDIZOBE-CZVDBWHYSA-N    		 CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)
    O; C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2cc
    c(O)cc2)C(=O)N1CC(O)=O; O=C1N(CC(=O)O)C(
    NC1Cc2ccc(O)cc2)C(N)C(O)C; C[C@H]([C@@H]
    (C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N
    )O; C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)c
    c2)C(=O)N1CC(O)=O    		 [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
    16239 CJP
    ZINC000231558105    		 2 C16 H14 Cl2 N2 O2 S InChI=1S/C16H14Cl2N2O2S/c
    1-23(21,22)20-15-5-3-2-4-
    11(15)13(9-19)16(20)12-7-
    6-10(17)8-14(12)18/h2-8H,
    9,19H2,1H3;
    MTMKFBZYRGNPDF-UHFFFAOYSA-N    		 C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc
    3Cl; CS(=O)(=O)n1c2ccccc2c(c1c3ccc(cc3Cl
    )Cl)CN; Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C
    )CN)c(Cl)c3    		 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
    16240 CJQ
    CHEMBL3361254    		 2 C21 H28 N4 O3 S InChI=1S/C21H28N4O3S/c22-
    17(26)11-13-1-6-16-18(13)
    19-20(23-12-24-21(19)29-1
    6)28-15-4-2-14(3-5-15)25-
    7-9-27-10-8-25/h12-15H,1-
    11H2,(H2,22,26)/t13-,14-,
    15-/m1/s1;
    VZOLINZYKOLXAC-RBSFLKMASA-N    		 c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC
    (CC4)N5CCOCC5; NC(=O)C[CH]1CCc2sc3ncnc(O
    [CH]4CC[CH](CC4)N5CCOCC5)c3c12; c1nc(c2c
    3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
    ; NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@
    H](CC4)N5CCOCC5)c3c12    		 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide
    16241 CJR 2 C12 H20 N6 O InChI=1S/C12H20N6O/c1-14-
    10-6-11(16-12(13)15-10)18
    -4-2-17(3-5-18)9-7-19-8-9
    /h6,9H,2-5,7-8H2,1H3,(H3,
    13,14,15,16);
    LBGCEAAVIBBBPG-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3; CNc1cc(
    nc(n1)N)N2CCN(CC2)C3COC3    		 N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    16242 CJT
    CHEMBL4279192    		 2 C21 H32 N6 O InChI=1S/C21H32N6O/c1-27(
    2)16-9-7-15(8-10-16)26-21
    -18-17(11-23-20(18)24-12-
    25-21)13-3-5-14(6-4-13)19
    (22)28/h11-16H,3-10H2,1-2
    H3,(H2,22,28)(H2,23,24,25
    ,26)/t13-,14-,15-,16-;
    APLFXDJBXZUPOM-BIAGXBKMSA-N    		 CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([
    C@@H]4CC[C@H](CC4)C(N)=O)c23; CN(C)[CH]1
    CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC
    4)C(N)=O)c23; CN(C)C1CCC(CC1)Nc2c3c(c[nH
    ]c3ncn2)C4CCC(CC4)C(=O)N    		 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
    16243 CJU
    CHEMBL4565830    		 1 C10 H17 N5 InChI=1S/C10H17N5/c1-12-8
    -7-9(14-10(11)13-8)15-5-3
    -2-4-6-15/h7H,2-6H2,1H3,(
    H3,11,12,13,14);
    WOSMHMANFDUDQJ-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCCCC2; CNc1cc(nc(n1)N)
    N2CCCCC2    		 N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    16244 CJV 1 C39 H53 F N6 O5 S InChI=1S/C39H53FN6O5S/c1-
    43(2)18-6-11-37(47)46-25-
    34(26-46)52(49,50)33-14-1
    2-32(13-15-33)45-23-28(24
    -45)22-44-19-16-29(17-20-
    44)39(27-41,30-7-4-8-31(4
    0)21-30)35-9-5-10-36(35)4
    2-38(48)51-3/h4,7-8,12-15
    ,21,28-29,34-36H,5-6,9-11
    ,16-20,22-26H2,1-3H3,(H,4
    2,48)/t35-,36-,39-/m0/s1;
    MXWGXHMLNFPJRF-YFTHYISFSA-N    		 O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(c
    c4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c
    6cc(F)ccc6)OC; COC(=O)N[C@H]1CCC[C@@H]1[
    C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[
    S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F
    )c6; CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc
    (cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5
    )F)C6CCCC6NC(=O)OC; COC(=O)N[CH]1CCC[CH]
    1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[
    S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F
    )c6; CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc
    (cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5ccc
    c(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC    		 methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
    16245 CJW
    CHEMBL4161353    		 1 C19 H19 N3 O7 InChI=1S/C19H19N3O7/c23-7
    -12-13(24)14(25)15(26)16(
    29-12)18-20-17(21-22-18)1
    0-3-1-9-6-11(19(27)28)4-2
    -8(9)5-10/h1-6,12-16,23-2
    6H,7H2,(H,27,28)(H,20,21,
    22)/t12-,13-,14+,15-,16-/
    m1/s1;
    NMFYLVHJQQLQJL-IBEHDNSVSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    nc(n2)c3ccc4cc(ccc4c3)C(O)=O; c1cc(cc2c1
    cc(cc2)C(=O)O)c3nc([nH]n3)C4C(C(C(C(O4)C
    O)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O
    )[C@@H]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(
    O)=O; c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n
    3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)
    O)O)O    		 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
    16246 CJX
    ZINC000042888246    		 1 C18 H35 N3 O12 InChI=1S/C18H35N3O12/c19-
    2-6-8(23)10(25)12(27)17(3
    0-6)32-15-4(20)1-5(21)16(
    14(15)29)33-18-13(28)11(2
    6)9(24)7(3-22)31-18/h4-18
    ,22-29H,1-3,19-21H2/t4-,5
    +,6+,7+,8+,9+,10-,11-,12+
    ,13+,14-,15+,16-,17+,18+/
    m0/s1;
    NZCOZAMBHLSNDW-HNDNCJINSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2
    O)[CH](O)[CH](O)[CH]1O; C1C(C(C(C(C1N)OC
    2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CN)
    O)O)O)N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N
    )C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H
    ](O)[C@@H]1O; C1[C@@H]([C@H]([C@@H]([C@H
    ]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([
    C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CN)O)O)O)N    		 (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol;
    '3"-deamino-3"-hydroxykanamycin A'
    16247 CJY
    CHEMBL2314198
    ZINC000085224006    		 2 C22 H19 N O3 InChI=1S/C22H19NO3/c24-22
    (25)21-18(17-10-3-4-12-19
    (17)23-21)11-6-14-26-20-1
    3-5-8-15-7-1-2-9-16(15)20
    /h1-5,7-10,12-13,23H,6,11
    ,14H2,(H,24,25);
    IQTBMDSOBZUIII-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
    ; c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O
    )O)n4; c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH
    ]c3C(=O)O    		 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
    16248 CJZ
    CHEMBL1231799
    ZINC000035994951    		 2 C13 H9 Cl2 N O3 InChI=1S/C13H9Cl2NO3/c14-
    9-5-7(6-10(15)12(9)17)16-
    11-4-2-1-3-8(11)13(18)19/
    h1-6,16-17H,(H,18,19);
    AKTRZQGZDAYEOG-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl;
    Clc1cc(cc(Cl)c1O)Nc2ccccc2C(=O)O; OC(=O)
    c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2    		 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
    16249 CK0
    ZINC000096094848    		 1 C18 H36 N4 O11 InChI=1S/C18H36N4O11/c19-
    2-6-9(24)11(26)8(22)17(30
    -6)32-15-4(20)1-5(21)16(1
    4(15)29)33-18-13(28)12(27
    )10(25)7(3-23)31-18/h4-18
    ,23-29H,1-3,19-22H2/t4-,5
    +,6+,7+,8+,9+,10+,11+,12-
    ,13+,14-,15+,16-,17+,18+/
    m0/s1;
    MOWMHIINUAQFMU-DNBVWFFRSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2
    O)[CH](N)[CH](O)[CH]1O; NC[C@H]1O[C@H](O
    [C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2
    O)[C@H](N)[C@@H](O)[C@@H]1O; C1[C@@H]([C
    @H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]
    ([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)O)
    O)OC3C(C(C(C(O3)CN)O)O)N)N    		 (2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;
    '3"-deamino-3"-hydroxykanamycin B'
    16250 CK1
    DB03019    		 1 C8 H5 Cl2 N3 S InChI=1S/C8H5Cl2N3S/c9-6-
    3-4(7(10)14-6)5-1-2-12-8(
    11)13-5/h1-3H,(H2,11,12,1
    3);
    PAPYICJQRHSQGK-UHFFFAOYSA-N    		 c1cnc(nc1c2cc(sc2Cl)Cl)N; Clc2sc(Cl)cc2c
    1nc(ncc1)N; Nc1nccc(n1)c2cc(Cl)sc2Cl    		 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE;
    4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
    16251 CK2
    CHEMBL47302
    DB02091
    ZINC000000141286    		 4 C9 H10 N4 S InChI=1S/C9H10N4S/c1-5-8(
    14-6(2)12-5)7-3-4-11-9(10
    )13-7/h3-4H,1-2H3,(H2,10,
    11,13);
    CTFDMGIBHFQWKB-UHFFFAOYSA-N    		 n2c(c1sc(nc1C)C)ccnc2N; Cc1c(sc(n1)C)c2c
    cnc(n2)N; Cc1sc(c(C)n1)c2ccnc(N)n2    		 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE;
    4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
    16252 CK3
    CHEMBL1231801
    DB04101
    ZINC000017860071    		 1 C10 H11 N5 O S InChI=1S/C10H11N5OS/c1-6-
    9(17-7(2)14-6)8-3-4-11-10
    (15-8)12-5-13-16/h3-5,16H
    ,1-2H3,(H,11,12,13,15);
    OVKZTPFHUYGZBI-UHFFFAOYSA-N    		 n2c(c1sc(nc1C)C)ccnc2N/C=N\O; Cc1c(sc(n1
    )C)c2ccnc(n2)N\C=N/O; Cc1c(sc(n1)C)c2ccn
    c(n2)NC=NO; Cc1sc(c(C)n1)c2ccnc(NC=NO)n2
    ; Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2    		 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE
    16253 CK4
    CHEMBL48109
    DB02915
    ZINC000000603047    		 3 C16 H13 F3 N4 S InChI=1S/C16H13F3N4S/c1-9
    -14(24-10(2)21-9)13-7-8-2
    0-15(23-13)22-12-5-3-11(4
    -6-12)16(17,18)19/h3-8H,1
    -2H3,(H,20,22,23);
    MEZFDQUDLQCVNX-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
    ; Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)C(F)
    (F)F; Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F
    )(F)F)n2    		 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE;
    4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
    16254 CK5
    CHEMBL47527
    DB04518
    ZINC000002047391    		 1 C15 H14 N4 O S InChI=1S/C15H14N4OS/c1-9-
    14(21-10(2)17-9)13-6-7-16
    -15(19-13)18-11-4-3-5-12(
    20)8-11/h3-8,20H,1-2H3,(H
    ,16,18,19);
    JJDRRZFRTKZLFT-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)O; n2c
    (c1sc(nc1C)C)ccnc2Nc3cccc(O)c3; Cc1sc(c(
    C)n1)c2ccnc(Nc3cccc(O)c3)n2    		 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
    16255 CK6
    CHEMBL47590
    DB04407
    ZINC000002047390    		 1 C15 H15 N5 O S InChI=1S/C15H15N5OS/c1-9-
    13(22-15(16-2)18-9)12-7-8
    -17-14(20-12)19-10-3-5-11
    (21)6-4-10/h3-8,21H,1-2H3
    ,(H,16,18)(H,17,19,20);
    OTMLAWRVLMYMDF-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O; CN
    c1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2; n1c(
    c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C    		 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
    16256 CK7
    CHEMBL298445
    DB02833    		 5 C14 H12 N6 O2 S InChI=1S/C14H12N6O2S/c1-8
    -12(23-13(15)17-8)11-5-6-
    16-14(19-11)18-9-3-2-4-10
    (7-9)20(21)22/h2-7H,1H3,(
    H2,15,17)(H,16,18,19);
    DYTKVFHLKPDNRW-UHFFFAOYSA-N    		 Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=
    O)n2; Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)
    [N+](=O)[O-]; [O-][N+](=O)c1cccc(c1)Nc3n
    c(c2sc(nc2C)N)ccn3    		 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
    16257 CK8
    CHEMBL46817
    DB07562
    ZINC000001912557    		 3 C17 H19 N5 S InChI=1S/C17H19N5S/c1-11-
    16(23-12(2)19-11)15-9-10-
    18-17(21-15)20-13-5-7-14(
    8-6-13)22(3)4/h5-10H,1-4H
    3,(H,18,20,21);
    FGGSNQOBRJVAKL-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)N(C)C;
    CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1;
    n2c(c1sc(nc1C)C)ccnc2Nc3ccc(N(C)C)cc3    		 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
    16258 CK9
    CHEMBL1094304
    DB04662
    ZINC000012504456    		 1 C19 H26 N6 O2 InChI=1S/C19H26N6O2/c1-4-
    14(10-26)22-19-23-17(20-9
    -13-7-5-6-8-15(13)27)16-1
    8(24-19)25(11-21-16)12(2)
    3/h5-8,11-12,14,26-27H,4,
    9-10H2,1-3H3,(H2,20,22,23
    ,24)/t14-/m1/s1;
    NDUVSANREQEDRE-CQSZACIVSA-N    		 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
    O; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N
    Cc3ccccc3O; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(
    C)C)NCc3ccccc3O; CC[C@H](CO)Nc1nc(NCc2cc
    ccc2O)c3ncn(C(C)C)c3n1; CC[CH](CO)Nc1nc(
    NCc2ccccc2O)c3ncn(C(C)C)c3n1    		 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL;
    OLOMOUCINE II
    16259 CKA
    CHEMBL311389
    ZINC000008660417    		 3 C10 H6 Cl N O3 InChI=1S/C10H6ClNO3/c11-5
    -1-2-6-7(3-5)12-8(10(14)1
    5)4-9(6)13/h1-4H,(H,12,13
    )(H,14,15);
    UAWVRVFHMOSAPU-UHFFFAOYSA-N    		 c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl; c1cc2c(
    cc1Cl)NC(=CC2=O)C(=O)O; OC(=O)C1=CC(=O)c
    2ccc(Cl)cc2N1    		 7-Chlorokynurenic acid;
    7-CKA
    16260 CKB
    CHEMBL1231802
    ZINC000038274401    		 2 C11 H16 N2 O7 InChI=1S/C11H16N2O7/c1-4-
    2-13(11(19)12-9(4)18)10-8
    (17)7(16)6(15)5(3-14)20-1
    0/h2,5-8,10,14-17H,3H2,1H
    3,(H,12,18,19)/t5-,6-,7+,
    8-,10-/m1/s1;
    RMXUFBPORJBBEZ-HPFNVAMJSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O;
    CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](
    O)[C@H]2O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)
    O)O; CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)
    [CH]2O)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2O
    C(C(O)C(O)C2O)CO    		 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucopyranosyl-thymine;
    1-beta-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione
    16261 CKC 1 C7 H16 N2 O InChI=1S/C7H16N2O/c1-6(10
    )7(9)4-2-3-5-8/h7H,2-5,8-
    9H2,1H3/t7-/m0/s1;
    FADKJNSSIWTVAI-ZETCQYMHSA-N    		 O=C(C)C(N)CCCCN; CC(=O)C(CCCCN)N; CC(=O)
    [C@H](CCCCN)N; CC(=O)[CH](N)CCCCN; CC(=O
    )[C@@H](N)CCCCN    		 (3S)-3,7-diaminoheptan-2-one
    16262 CKD
    CHEMBL4163713    		 2 C33 H32 F3 N3 O3 S InChI=1S/C33H32F3N3O3S/c3
    4-25-13-9-23(10-14-25)30(
    24-11-15-26(35)16-12-24)2
    1-33(40)38-32-8-4-7-31(36
    )29(32)18-17-27-22-37-19-
    20-39(27)43(41,42)28-5-2-
    1-3-6-28/h1-16,27,30,37H,
    17-22H2,(H,38,40)/t27-/m0
    /s1;
    QQUFYXWRXCEMDE-MHZLTWQESA-N    		 C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3
    NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F; c1cc
    c(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F
    )NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; Fc1cc
    c(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[
    S](=O)(=O)c4ccccc4)c5ccc(F)cc5; c1ccc(cc
    1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC
    (c4ccc(cc4)F)c5ccc(cc5)F; Fc1ccc(cc1)C(C
    C(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=
    O)c4ccccc4)c5ccc(F)cc5    		 (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
    16263 CKE
    DB07563
    ZINC000016052509    		 1 C25 H34 N6 InChI=1S/C25H34N6/c1-29-1
    1-13-30(14-12-29)21-9-7-1
    9(8-10-21)15-23-16-20-18-
    27-24(17-26)28-25(20)31(2
    3)22-5-3-2-4-6-22/h7-10,1
    6,18,22H,2-6,11-15,17,26H
    2,1H3;
    GCJSOJRPNOWSEH-UHFFFAOYSA-N    		 n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5
    CCN(C)CC5; CN1CCN(CC1)c2ccc(cc2)Cc3cc4cn
    c(nc4n3C5CCCCC5)CN; CN1CCN(CC1)c2ccc(Cc3
    cc4cnc(CN)nc4n3C5CCCCC5)cc2    		 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
    16264 CKF 2 C19 H20 N2 O6 S2 InChI=1S/C19H20N2O6S2/c1-
    20-19(22)17-10-9-14(13-5-
    2-3-6-13)11-18(17)21-28(2
    3,24)15-7-4-8-16(12-15)29
    (25,26)27/h4-5,7-12,21H,2
    -3,6H2,1H3,(H,20,22)(H,25
    ,26,27);
    SVYGDMRPUQQJMH-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O
    )(=O)O)C3=CCCC3; CNC(=O)c1ccc(cc1N[S](=O
    )(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3    		 3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid
    16265 CKG
    ZINC000058660898    		 1 C22 H25 N7 O InChI=1S/C22H25N7O/c23-21
    (30)19-17-7-6-15-12-25-22
    (26-16-4-2-1-3-5-16)27-18
    (15)20(17)29(28-19)13-14-
    8-10-24-11-9-14/h2-5,12,1
    4,24H,1,6-11,13H2,(H2,23,
    30);
    NJZDNEMNAJYOMW-UHFFFAOYSA-N    		 NC(=O)c1nn(CC2CCNCC2)c3c1CCc4cnc(N=C5C=C
    CC=C5)nc34; O=C(N)c4nn(c3c2nc(/N=C1\C=CC
    C=C1)ncc2CCc34)CC5CCNCC5; c1c2c(nc(n1)N=
    C3C=CCC=C3)-c4c(c(nn4CC5CCNCC5)C(=O)N)CC
    2    		 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    16266 CKH
    ZINC000000140482    		 2 C18 H17 F N2 O InChI=1S/C18H17FN2O/c1-12
    -13(14-6-3-5-9-17(14)21-1
    2)10-11-20-18(22)15-7-2-4
    -8-16(15)19/h2-9,21H,10-1
    1H2,1H3,(H,20,22);
    UXRKUKRXVWJFER-UHFFFAOYSA-N    		 Fc1ccccc1C(=O)NCCc3c2ccccc2nc3C; Cc1c(c2
    ccccc2[nH]1)CCNC(=O)c3ccccc3F; Cc1[nH]c2
    ccccc2c1CCNC(=O)c3ccccc3F    		 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
    16267 CKI
    CHEMBL489157
    DB03693
    ZINC000006415144    		 5 C11 H12 Cl N3 O2 S InChI=1S/C11H12ClN3O2S/c1
    2-10-1-2-11(18(16,17)15-6
    -4-13)9-7-14-5-3-8(9)10/h
    1-3,5,7,15H,4,6,13H2;
    OGKYMFFYOWUTKV-UHFFFAOYSA-N    		 O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN; c1cc(
    c2ccncc2c1S(=O)(=O)NCCN)Cl; NCCN[S](=O)(
    =O)c1ccc(Cl)c2ccncc12    		 N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
    16268 CKJ
    CHEMBL2036808    		 2 C22 H29 F N6 InChI=1S/C22H29FN6/c1-2-3
    -12-25-22-26-13-19-20(16-
    6-8-17(23)9-7-16)28-29(21
    (19)27-22)14-15-4-10-18(2
    4)11-5-15/h6-9,13,15,18H,
    2-5,10-12,14,24H2,1H3,(H,
    25,26,27)/t15-,18-;
    OGEBRHQLRGFBNV-RZDIXWSQSA-N    		 CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3
    )nc2c4ccc(F)cc4; Fc4ccc(c2nn(c1nc(ncc12)
    NCCCC)CC3CCC(N)CC3)cc4; CCCCNc1ncc2c(nn(
    c2n1)CC3CCC(CC3)N)c4ccc(cc4)F; CCCCNc1nc
    c2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)c
    c4    		 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
    16269 CKK
    CHEMBL253881
    ZINC000024970265    		 1 C27 H27 F2 N7 O3 InChI=1S/C27H27F2N7O3/c28
    -19-3-1-17(2-4-19)13-24(3
    7)34-27(38)33-21-5-6-23(2
    2(29)14-21)39-26-25-18(7-
    12-36(25)32-16-31-26)15-3
    5-10-8-20(30)9-11-35/h1-7
    ,12,14,16,20H,8-11,13,15,
    30H2,(H2,33,34,37,38);
    YQQFRBUHZZNTGY-UHFFFAOYSA-N    		 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=
    O)Cc5ccc(F)cc5)cc4F)c23; Fc1ccc(cc1)CC(=
    O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)
    CC3)c(F)c5; c1cc(ccc1CC(=O)NC(=O)Nc2ccc(
    c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F    		 N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
    16270 CKL 6 C19 H21 N9 O5 S InChI=1S/C19H21N9O5S/c1-3
    2-14-16(23-9-24-18(14)33-
    2)28-34(30,31)12-5-3-10(4
    -6-12)21-7-11-8-22-15-13(
    25-11)17(29)27-19(20)26-1
    5/h3-6,9,21H,7-8H2,1-2H3,
    (H,23,24,28)(H4,20,22,26,
    27,29);
    YQBRQWRFWGQPMG-UHFFFAOYSA-N    		 COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC
    3)N=C(N)NC4=O)cc2)c1OC; COc1c(ncnc1OC)NS
    (=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4
    =O)N    		 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
    16271 CKM
    CHEMBL4162627    		 4 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-21-38-22-28(40(23)44(
    42,43)29-6-3-2-4-7-29)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28+/m1/s1;
    PKXSVHQEPFONSZ-LXFBAYGMSA-N    		 C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)
    cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C
    [CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc
    (F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
    ; CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc
    3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C[C
    @@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c
    (cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC
    (c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5
    ccccc5    		 N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    16272 CKN
    CHEMBL4293607    		 2 C22 H33 N7 O2 InChI=1S/C22H33N7O2/c1-15
    (13-20(23)31)19-7-8-29-21
    (19)22(24-14-25-29)26-17-
    3-5-18(6-4-17)28-11-9-27(
    10-12-28)16(2)30/h7-8,14-
    15,17-18H,3-6,9-13H2,1-2H
    3,(H2,23,31)(H,24,25,26)/
    t15-,17-,18-/m1/s1;
    RGHNWSCEPVZMFH-KBAYOESNSA-N    		 C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H
    ](CC3)N4CCN(CC4)C(C)=O)c12; C[C@H](CC(=O
    )N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C
    (=O)C; CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(
    CC3)N4CCN(CC4)C(=O)C; C[CH](CC(N)=O)c1cc
    n2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O
    )c12    		 (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
    16273 CKO
    CHEMBL4521381    		 1 C32 H31 N5 O3 InChI=1S/C32H31N5O3/c1-37
    (2)18-10-17-27(39)35-25-1
    6-9-15-24(19-25)28-29-31(
    36-26(20-38)22-11-5-3-6-1
    2-22)33-21-34-32(29)40-30
    (28)23-13-7-4-8-14-23/h3-
    17,19,21,26,38H,18,20H2,1
    -2H3,(H,35,39)(H,33,34,36
    )/b17-10+/t26-/m1/s1;
    NQAMTZUVRFRJCZ-VMMYIZNOSA-N    		 CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c
    4ccccc4)NC(CO)c5ccccc5; CN(C)CC=CC(=O)Nc
    1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c
    23)c5ccccc5; CN(C)C/C=C/C(=O)Nc1cccc(c1)
    c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc
    5; CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncn
    c(N[C@H](CO)c4ccccc4)c23)c5ccccc5    		 E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
    16274 CKP
    DB04663
    ZINC000012504457    		 12 C6 H11 O10 P InChI=1S/C6H11O10P/c7-3-2
    (1-15-17(12,13)14)16-6(11
    ,4(3)8)5(9)10/h2-4,7-8,11
    H,1H2,(H,9,10)(H2,12,13,1
    4)/t2-,3-,4-,6-/m1/s1;
    LXQWHMQOSMCJIZ-ZGEUXELVSA-N    		 O[C@H]1[C@@H](O)[C@@](O)(O[C@@H]1CO[P](O
    )(O)=O)C(O)=O; O[CH]1[CH](O)[C](O)(O[CH]
    1CO[P](O)(O)=O)C(O)=O; C(C1C(C(C(O1)(C(=
    O)O)O)O)O)OP(=O)(O)O; C([C@@H]1[C@H]([C@
    H]([C@@](O1)(C(=O)O)O)O)O)OP(=O)(O)O    		 6-O-phosphono-beta-D-psicofuranosonic acid;
    (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID;
    2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM;
    6-O-phosphono-beta-D-psicosonic acid;
    6-O-phosphono-D-psicosonic acid;
    6-O-phosphono-psicosonic acid
    16275 CKQ
    CHEMBL4172670    		 1 C21 H21 N3 O7 InChI=1S/C21H21N3O7/c25-9
    -14-15(26)16(27)17(28)18(
    31-14)20-22-19(23-24-20)1
    2-5-1-10(2-6-12)11-3-7-13
    (8-4-11)21(29)30/h1-8,14-
    18,25-28H,9H2,(H,29,30)(H
    ,22,23,24)/t14-,15-,16+,1
    7-,18-/m1/s1;
    UQZVJUDMJCTDEV-UYTYNIKBSA-N    		 c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C
    @H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)
    O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[
    nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O; c1c
    c(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)C4C(C
    (C(C(O4)CO)O)O)O; OC[C@H]1O[C@H]([C@H](O
    )[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3
    )c4ccc(cc4)C(O)=O    		 4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
    16276 CKR
    CHEMBL1231806
    DB07564
    ZINC000039054426    		 4 C15 H19 N7 O2 InChI=1S/C15H19N7O2/c16-1
    4-18-10-8-12-11(7-9(10)13
    (23)21-14)19-15(20-12)17-
    1-2-22-3-5-24-6-4-22/h7-8
    H,1-6H2,(H2,17,19,20)(H3,
    16,18,21,23);
    JUHXOBNFTFUPKQ-UHFFFAOYSA-N    		 O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N;
    c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=
    O)N; NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C
    (=O)N1    		 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin
    16277 CKS
    CHEMBL4159254    		 2 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-22-40(44(42,43)29-6-3
    -2-4-7-29)28(21-38-23)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28+/m1/s1;
    WYXLVNGAPMCPRL-LXFBAYGMSA-N    		 C[C@@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)
    CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5cc
    ccc5; C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)C
    C(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O
    )c5ccccc5; CC1CN(C(CN1)CCc2c(cccc2F)NC(=
    O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5
    ccccc5; C[C@@H]1CN([C@@H](CCc2c(F)cccc2N
    C(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](
    =O)(=O)c5ccccc5; C1(N(CC(C)NC1)S(c2ccccc
    2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4
    )F)c5ccc(cc5)F    		 N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    16278 CKT 1 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2,14,22H,3-5H2,1H
    3,(H,15,16)(H2,17,18,19)/
    b13-9+;
    KPYIACOPTFGBII-UKTHLTGXSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CS)C(=O)O)
    O; Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS
    )/C(=O)O)O; Cc1c(c(c(cn1)COP(O)(=O)O)C\N
    =C(\C(O)=O)CS)O    		 Cys-ketimine;
    (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid
    16279 CKU
    CHEMBL4441158    		 2 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-3-
    10-4-6(9(13)14)8(12)7(11)
    5-10/h6-8,11-12H,2-5H2,1H
    3,(H,13,14)/t6-,7+,8+/m0/
    s1;
    RNWXBQBXRPVHBZ-XLPZGREQSA-N    		 CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O;
    CCCN1CC(C(C(C1)O)O)C(=O)O; CCCN1C[CH](O
    )[CH](O)[CH](C1)C(O)=O; CCCN1C[C@@H](O)[
    C@H](O)[C@H](C1)C(O)=O    		 (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid
    16280 CKV
    CHEMBL4170561    		 2 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-22-40(44(42,43)29-6-3
    -2-4-7-29)28(21-38-23)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28-/m0/s1;
    WYXLVNGAPMCPRL-FIPFOOKPSA-N    		 C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)C
    C(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccc
    cc5; C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC
    (c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)
    c5ccccc5; CC1CN(C(CN1)CCc2c(cccc2F)NC(=O
    )CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5c
    cccc5; C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc
    3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5
    )F; C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)
    CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=
    O)c5ccccc5    		 N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    16281 CKW
    CHEMBL4176460    		 1 C20 H21 N3 O5 InChI=1S/C20H21N3O5/c24-1
    0-14-15(25)16(26)17(27)18
    (28-14)20-21-19(22-23-20)
    13-8-6-12(7-9-13)11-4-2-1
    -3-5-11/h1-9,14-18,24-27H
    ,10H2,(H,21,22,23)/t14-,1
    5-,16+,17-,18-/m1/s1;
    NIARDQNUDKGRGO-UYTYNIKBSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    c(nn2)c3ccc(cc3)c4ccccc4; c1ccc(cc1)c2cc
    c(cc2)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O;
    c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[
    C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O; OC
    [C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c
    2[nH]c(nn2)c3ccc(cc3)c4ccccc4    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
    16282 CKX
    CHEMBL4451253    		 8 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-3-
    5-7(9(13)14)8(12)6(11)4-1
    0-5/h5-8,10-12H,2-4H2,1H3
    ,(H,13,14)/t5-,6+,7-,8-/m
    0/s1;
    FBBVTGIVZAYALR-YWIQKCBGSA-N    		 CCCC1C(C(C(CN1)O)O)C(=O)O; CCC[CH]1NC[CH
    ](O)[CH](O)[CH]1C(O)=O; CCC[C@@H]1NC[C@@
    H](O)[C@H](O)[C@H]1C(O)=O; CCC[C@H]1[C@@
    H]([C@H]([C@@H](CN1)O)O)C(=O)O    		 (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
    16283 CKY
    CHEMBL4173997    		 4 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-21-38-22-28(40(23)44(
    42,43)29-6-3-2-4-7-29)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28-/m0/s1;
    PKXSVHQEPFONSZ-FIPFOOKPSA-N    		 C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)
    cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C
    [CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc
    (F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
    ; C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(
    c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5c
    cccc5; CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c
    (cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; C[C@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)C
    Cc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(c
    c5)F    		 N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    16284 CKZ
    CHEMBL4169281    		 1 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-9
    -15-16(26)17(27)18(28)19(
    29-15)21-22-20(23-24-21)1
    1-5-6-14-12(8-11)7-10-3-1
    -2-4-13(10)14/h1-6,8,15-1
    9,25-28H,7,9H2,(H,22,23,2
    4)/t15-,16-,17+,18-,19-/m
    1/s1;
    TZDHXEVIRUMISB-UJWQCDCRSA-N    		 c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)C5C(
    C(C(C(O5)CO)O)O)O; OC[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5cccc
    c45)c3; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)
    [C@@H]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)
    c3; c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)
    [C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)
    O)O    		 (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
    16285 CL
    DB14547    		 738 Cl InChI=1S/ClH/h1H/p-1;
    VEXZGXHMUGYJMC-UHFFFAOYSA-M    		 [Cl-] CHLORIDE ION
    16286 CL0 190 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51+;/m1./s1;
    VIQFHHZSLDFWDU-DVXFRRMCSA-M    		 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8
    c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[
    C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O
    )c8c7C)C(=O)OC)C)C=C)C; CCC1=C(C)C2=Cc3n
    4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH
    ](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]
    8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6
    =C89)C)c(C)c3C=C; CCC1=C(c2cc3c(c(c4n3[M
    g]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(
    =O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(
    =O)c8c7C)C(=O)OC)C)C=C)C; CCC1=C(C)C2=Cc
    3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C
    )CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+
    ]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[
    C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C    		 CHLOROPHYLL A ISOMER
    16287 CL1 0 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    VIQFHHZSLDFWDU-AENOIHSZSA-M    		 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CC
    C(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC
    C(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]
    27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)
    c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH
    ](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCC
    C(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(
    =C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C;
    CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c
    8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C
    )CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)
    C)C=C)C; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2
    c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(
    =O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC
    (C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C    		 ALPHA CHLOROPHYLL A
    16288 CL2 0 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    VIQFHHZSLDFWDU-AENOIHSZSA-M    		 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CC
    C(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC
    C(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]
    27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)
    c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH
    ](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCC
    C(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(
    =C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C;
    CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c
    8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C
    )CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)
    C)C=C)C; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2
    c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(
    =O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC
    (C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C    		 BETA CHLOROPHYLL A
    16289 CL3
    CHEMBL369180
    DB04154
    ZINC000012504169    		 1 C20 H17 N5 O InChI=1S/C20H17N5O/c1-14(
    26)24(2)17-10-6-9-16(13-1
    7)20-22-21-19-12-11-18(23
    -25(19)20)15-7-4-3-5-8-15
    /h3-13H,1-2H3;
    ALBWBHNFOJJMCV-UHFFFAOYSA-N    		 CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccc
    cc4; O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc
    3)c4)C)C; CC(=O)N(C)c1cccc(c1)c2nnc3n2nc
    (cc3)c4ccccc4    		 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE
    16290 CL4
    DB03907
    ZINC000034828673    		 1 C19 H19 N7 O8 InChI=1S/C19H19N7O8/c20-1
    6-12-17(23-6-22-16)25(7-2
    4-12)19-15(30)14(29)11(34
    -19)2-1-3-21-18(31)9-4-8(
    26(32)33)5-10(27)13(9)28/
    h1-2,4-7,11,14-15,19,27-3
    0H,3H2,(H,21,31)(H2,20,22
    ,23)/b2-1+/t11-,14-,15-,1
    9-/m1/s1;
    UHHBFOLQOQSPLU-WGRQDFERSA-N    		 c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3
    ncnc4N)O)O)O)O)[N+](=O)[O-]; c1c(cc(c(c1
    C(=O)NC\C=C\[C@@H]2[C@H]([C@H]([C@@H](O2
    )n3cnc4c3ncnc4N)O)O)O)O)[N+](=O)[O-]; Nc
    1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(
    cc(O)c4O)[N+]([O-])=O)[CH](O)[CH]3O; [O-
    ][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4O
    C(n3cnc2c(ncnc23)N)C(O)C4O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)
    c4O)[N+]([O-])=O)[C@@H](O)[C@H]3O    		 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
    16291 CL5
    ZINC000016052187    		 1 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-2
    -6-4-5(8)9/h3,6H,1-2,4H2,
    (H,8,9);
    KCNYJRBIWGISEE-UHFFFAOYSA-N    		 C(CNCC(=O)O)C=O; OC(=O)CNCCC=O; O=CCCNCC
    (=O)O    		 N-(3-OXOPROPYL)GLYCINE;
    FRAGMENT OF CLAVULANIC ACID
    16292 CL6
    CHEMBL104
    DB00257
    ZINC000003807804    		 43 C22 H17 Cl N2 InChI=1S/C22H17ClN2/c23-2
    1-14-8-7-13-20(21)22(25-1
    6-15-24-17-25,18-9-3-1-4-
    10-18)19-11-5-2-6-12-19/h
    1-17H;
    VNFPBHJOKIVQEB-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
    ; Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
    ; Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4    		 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE;
    CLOTRIMAZOLE
    16293 CL7 1108 C54 H70 Mg N4 O6 InChI=1S/C54H72N4O6.Mg/c1
    -12-38-34(7)42-27-46-40(2
    9-59)36(9)41(56-46)26-43-
    35(8)39(51(57-43)49-50(54
    (62)63-11)53(61)48-37(10)
    44(58-52(48)49)28-45(38)5
    5-42)22-23-47(60)64-25-24
    -33(6)21-15-20-32(5)19-14
    -18-31(4)17-13-16-30(2)3;
    /h24,26-32,35,39,50H,12-2
    3,25H2,1-11H3,(H2-2,55,56
    ,57,58,59,61);/q-2;+4/p-2
    /b33-24+,43-26-;/t31-,32-
    ,35+,39+,50-;/m1./s1;
    FBCRYORFRGRJBC-ACDPFEIMSA-L    		 CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c
    (c7C)C(=O)[C@@H](C8=C9N6C(=C4)[C@H]([C@@
    H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H]
    (C)CCCC(C)C)C)C(=O)OC)C)C=O)C; CCC1=C(C)
    C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C
    =C(C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=
    C7[C@@H](C(=O)OC)C(=O)c8c(C)c9C=C1[N@@]2
    [Mg]4([N@@]56)n9c78)c(C)c3C=O; CCC1=C(C2
    =Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O
    )C(C8=C9N6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(
    C)CCCC(C)CCCC(C)C)C)C(=O)OC)C)C=O)C; CCC
    1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)O
    CC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=C
    7[CH](C(=O)OC)C(=O)c8c(C)c9C=C1[N]2[Mg]4
    ([N]56)n9c78)c(C)c3C=O    		 CHLOROPHYLL D
    16294 CL8
    CHEMBL1201281
    DB07565
    ZINC000001532336    		 9 C15 H16 Cl2 N2 O8 InChI=1S/C15H16Cl2N2O8/c1
    6-14(17)15(24)18-10(7-27-
    12(22)6-5-11(20)21)13(23)
    8-1-3-9(4-2-8)19(25)26/h1
    -4,10,13-14,23H,5-7H2,(H,
    18,24)(H,20,21)/t10-,13-/
    m1/s1;
    LIRCDOVJWUGTMW-ZWNOBZJWSA-N    		 O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(C
    l)Cl)c1ccc(cc1)[N+]([O-])=O; c1cc(ccc1C(
    C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=
    O)[O-]; O[CH]([CH](COC(=O)CCC(O)=O)NC(=O
    )C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O; ClC(Cl)
    C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)COC(=
    O)CCC(=O)O; c1cc(ccc1[C@H]([C@@H](COC(=O
    )CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]    		 CHLORAMPHENICOL SUCCINATE
    16295 CL9
    CHEMBL1619
    DB00242
    ZINC000003798064    		 4 C10 H12 Cl N5 O3 InChI=1S/C10H12ClN5O3/c11
    -10-14-8(12)7-9(15-10)16(
    3-13-7)6-1-4(18)5(2-17)19
    -6/h3-6,17-18H,1-2H2,(H2,
    12,14,15)/t4-,5+,6+/m0/s1;
    PTOAARAWEBMLNO-KVQBGUIXSA-N    		 Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO
    )O3; Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)
    [C@@H](CO)O3; Clc1nc(c2ncn(c2n1)C3OC(C(O
    )C3)CO)N; c1nc2c(nc(nc2n1[C@H]3C[C@@H]([
    C@H](O3)CO)O)Cl)N; c1nc2c(nc(nc2n1C3CC(C
    (O3)CO)O)Cl)N    		 2-chloro-2'-deoxyadenosine
    16296 CLA
    DB02133    		 49284 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+2/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    ATNHDLDRLWWWCB-AENOIHSZSA-M    		 CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5
    C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)
    C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)
    C)C)C)C=C)C; CCC1=C(C)C2=Cc3n4[Mg][N]5C(
    =CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7
    =NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC
    =C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C; O=C
    (OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc
    6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)
    CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n7
    6)(N5=4)N8=9; CCC1=C(C2=Cc3c(c(c4n3[Mg]5
    6[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=
    O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC
    /C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)
    C)C)C=C)C; CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(
    =CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C
    7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=
    O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C
    )C)C    		 CHLOROPHYLL A
    16297 CLB
    DB03607
    ZINC000195800700    		 0 C13 H19 B Cl N2 O6 InChI=1S/C13H19BClN2O6/c1
    -8(18)17-12(6-9-2-4-10(15
    )5-3-9)14(21,22)23-7-11(1
    6)13(19)20/h2-5,11-12,21-
    22H,6-7,16H2,1H3,(H,17,18
    )(H,19,20)/q-1/t11-,12-/m
    0/s1;
    RJXOEUFRQATKAB-RYUDHWBXSA-N    		 CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC
    [C@H](N)C(O)=O; CC(=O)N[CH](Cc1ccc(Cl)cc
    1)[B-](O)(O)OC[CH](N)C(O)=O; [B-](C(Cc1c
    cc(cc1)Cl)NC(=O)C)(O)(O)OCC(C(=O)O)N; Cl
    c1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)
    O)N; [B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O
    )(O)OC[C@@H](C(=O)O)N    		 D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
    16298 CLC
    DB02608
    ZINC000000174039    		 1 C11 H14 N2 O5 InChI=1S/C11H14N2O5/c1-7(
    15)12-10(6-14)11(16)8-2-4
    -9(5-3-8)13(17)18/h2-5,10
    -11,14,16H,6H2,1H3,(H,12,
    15)/t10-,11-/m1/s1;
    PIVQDUYOEIAFDM-GHMZBOCLSA-N    		 [O-][N+](=O)c1ccc(cc1)C(O)C(NC(=O)C)CO;
    CC(=O)N[C@H](CO)[C@@H](c1ccc(cc1)[N+](=O
    )[O-])O; CC(=O)N[CH](CO)[CH](O)c1ccc(cc1
    )[N+]([O-])=O; CC(=O)NC(CO)C(c1ccc(cc1)[
    N+](=O)[O-])O; CC(=O)N[C@H](CO)[C@H](O)c
    1ccc(cc1)[N+]([O-])=O    		 N-ACETYL-P-NITROPHENYLSERINOL
    16299 CLD
    DB02560
    ZINC000169748474    		 0 C13 H19 B Cl N2 O6 InChI=1S/C13H19BClN2O6/c1
    -8(18)17-12(6-9-2-4-10(15
    )5-3-9)14(21,22)23-7-11(1
    6)13(19)20/h2-5,11-12,21-
    22H,6-7,16H2,1H3,(H,17,18
    )(H,19,20)/q-1/t11-,12+/m
    0/s1;
    RJXOEUFRQATKAB-NWDGAFQWSA-N    		 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C
    H](N)C(O)=O; [B-](C(Cc1ccc(cc1)Cl)NC(=O)
    C)(O)(O)OCC(C(=O)O)N; Clc1ccc(cc1)CC(NC(
    =O)C)[B-](O)(O)OCC(C(=O)O)N; CC(=O)N[C@H
    ](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)
    =O; [B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O
    )(O)OC[C@@H](C(=O)O)N    		 D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
    16300 CLE 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H2,8,9)/t5-/m0/s1;
    FORGMRSGVSYZQR-YFKPBYRVSA-N    		 O=C(N)C(N)CC(C)C; CC(C)C[C@@H](C(=O)N)N;
    CC(C)CC(C(=O)N)N; CC(C)C[CH](N)C(N)=O;
    CC(C)C[C@H](N)C(N)=O    		 LEUCINE AMIDE
    16301 CLF 314 Fe8 S7 InChI=1S/8Fe.7S;
    JKVMXLBGZBULKV-UHFFFAOYSA-N    		 [S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)
    [Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71; S1[Fe
    ]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3
    S[Fe]4    		 FE(8)-S(7) CLUSTER
    16302 CLG
    ZINC000058631936    		 0 C10 H20 N4 O5 InChI=1S/C10H20N4O5/c11-7
    (10(17)18)3-1-2-4-13-8(15
    )5-14-9(16)6-19-12/h7H,1-
    6,11-12H2,(H,13,15)(H,14,
    16)(H,17,18)/t7-/m0/s1;
    SXRKCWXXAJCBMM-ZETCQYMHSA-N    		 NOCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O; C(CC
    NC(=O)CNC(=O)CON)C[C@@H](C(=O)O)N; NOCC(
    =O)NCC(=O)NCCCC[CH](N)C(O)=O; C(CCNC(=O)
    CNC(=O)CON)CC(C(=O)O)N; O=C(NCCCCC(C(=O)
    O)N)CNC(=O)CON    		 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID
    16303 CLH
    ZINC000058632663    		 0 C10 H17 N3 O5 InChI=1S/C10H17N3O5/c11-7
    (10(17)18)3-1-2-4-12-8(15
    )5-13-9(16)6-14/h6-7H,1-5
    ,11H2,(H,12,15)(H,13,16)(
    H,17,18)/t7-/m0/s1;
    JGTOTYLLHQQHPV-ZETCQYMHSA-N    		 N[CH](CCCCNC(=O)CNC(=O)C=O)C(O)=O; C(CCN
    C(=O)CNC(=O)C=O)C[C@@H](C(=O)O)N; N[C@@H
    ](CCCCNC(=O)CNC(=O)C=O)C(O)=O; O=CC(=O)N
    CC(=O)NCCCCC(N)C(=O)O; C(CCNC(=O)CNC(=O)
    C=O)CC(C(=O)O)N    		 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID
    16304 CLI
    CHEMBL31344
    DB04175
    ZINC000000004763    		 2 C12 H9 Cl2 N O4 InChI=1S/C12H9Cl2NO4/c13-
    5-3-7(14)10-6(1-2-9(16)17
    )11(12(18)19)15-8(10)4-5/
    h3-4,15H,1-2H2,(H,16,17)(
    H,18,19);
    KNBSYZNKEAWABY-UHFFFAOYSA-N    		 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
    ; Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)
    O; c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl
    )Cl    		 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID;
    MDL-29951
    16305 CLJ 2 C47 H59 I N2 O19 S4 InChI=1S/C47H59IN2O19S4/c
    1-20-29(38(60-5)41(62-7)3
    9(31(20)48)68-45-37(56)40
    (61-6)34(53)22(3)66-45)43
    (57)72-42-23(4)64-28(18-2
    5(42)51)69-50-32-21(2)65-
    44(36(55)35(32)54)67-27-1
    4-12-10-11-13-16-47(59)19
    -26(52)33(49-46(58)63-8)3
    0(27)24(47)15-17-71-73-70
    -9/h10-11,15,21-23,25,27-
    28,32,34-37,40,42,44-45,5
    0-51,53-56,59H,17-19H2,1-
    9H3,(H,49,58)/b11-10-,24-
    15+/t21-,22+,23-,25+,27+,
    28+,32-,34+,35+,36-,37-,4
    0-,42-,44+,45+,47+/m1/s1;
    LOIKQPQFDFXTOY-GZWKDLOHSA-N    		 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I
    )c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@
    @H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[
    C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[
    C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H
    ]1O; O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC
    4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C
    (O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O
    )C)C=6\C5=C/CSSSC; CO[CH]1[CH](O)[CH](C)
    O[CH](Oc2c(I)c(C)c(C(=O)S[CH]3[CH](O)C[C
    H](ON[CH]4[CH](C)O[CH](O[CH]5C#CC=CC#C[C
    ]6(O)CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)[CH](
    O)[CH]4O)O[CH]3C)c(OC)c2OC)[CH]1O; Cc1c(
    c(c(c(c1I)OC2C(C(C(C(O2)C)O)OC)O)OC)OC)C
    (=O)SC3C(OC(CC3O)ONC4C(OC(C(C4O)O)OC5C#C
    C=CC#CC6(CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)O
    )C)C; Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H
    ]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[
    C@@H]3[C@H](O[C@H](C[C@@H]3O)ON[C@@H]4[C
    @H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C
    =C\C#C[C@@]\6(CC(=O)C(=C5/C6=C\CSSSC)NC(
    =O)OC)O)C)C    		 Calicheamicin alpha3I;
    S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
    16306 CLK
    DB04411
    ZINC000002525836    		 1 C11 H14 Cl2 N2 O3 InChI=1S/C11H14Cl2N2O3/c1
    2-10(13)11(18)15-8(5-16)9
    (17)6-1-3-7(14)4-2-6/h1-4
    ,8-10,16-17H,5,14H2,(H,15
    ,18)/t8-,9-/m1/s1;
    BFLNGKUCFYKCFZ-RKDXNWHRSA-N    		 Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl
    )Cl; Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(C
    l)Cl; ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO;
    c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N; c1cc
    (ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N    		 ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
    16307 CLL
    DB02092
    ZINC000059660734    		 2 C45 H76 O2 InChI=1S/C45H76O2/c1-7-8-
    9-10-11-12-13-14-15-16-17
    -18-19-20-21-25-43(46)47-
    38-30-32-44(5)37(34-38)26
    -27-39-41-29-28-40(36(4)2
    4-22-23-35(2)3)45(41,6)33
    -31-42(39)44/h11-12,14-15
    ,26,35-36,38-42H,7-10,13,
    16-25,27-34H2,1-6H3/b12-1
    1-,15-14-/t36-,38+,39+,40
    -,41+,42+,44+,45-/m1/s1;
    NAACPBBQTFFYQB-LJAITQKLSA-N    		 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@
    @]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C
    C[C@@H]4[C@H](C)CCCC(C)C)C)C; O=C(OC4CCC
    3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23
    )C4)C)CCCCCCC\C=C/C\C=C/CCCCC; CCCCC/C=C
    \C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H
    ]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1
    )[C@H](C)CCCC(C)C; CCCCCC=CCC=CCCCCCCCC(
    =O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CC
    CC(C)C)C)C; CCCCCC=CCC=CCCCCCCCC(=O)O[CH
    ]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH
    ]3CC=C2C1)[CH](C)CCCC(C)C    		 CHOLESTERYL LINOLEATE
    16308 CLM
    CHEMBL130
    DB00446
    ZINC000000113382    		 82 C11 H12 Cl2 N2 O5 InChI=1S/C11H12Cl2N2O5/c1
    2-10(13)11(18)14-8(5-16)9
    (17)6-1-3-7(4-2-6)15(19)2
    0/h1-4,8-10,16-17H,5H2,(H
    ,14,18)/t8-,9-/m1/s1;
    WIIZWVCIJKGZOK-RKDXNWHRSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)
    [O-]; OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(
    cc1)[N+]([O-])=O; c1cc(ccc1[C@H]([C@@H](
    CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]; OC[C@@H
    ](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([
    O-])=O; ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O
    -])=O)cc1)CO    		 CHLORAMPHENICOL
    16309 CLN 1 C34 H32 Fe N4 O4 S InChI=1S/C34H34N4O4S.Fe/c
    1-6-20-17(2)24-13-25-18(3
    )21(7-9-32(39)40)27(35-25
    )15-28-22(8-10-33(41)42)1
    9(4)26(36-28)14-30-23-11-
    12-43-34(23,5)31(38-30)16
    -29(20)37-24;/h6,11-16,23
    H,1,7-10H2,2-5H3,(H4,35,3
    6,37,38,39,40,41,42);/q;+
    2/p-2/t23-,34-;/m1./s1;
    XAZJCRKXDLHNIU-ZIOPHDENSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]
    36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=
    C2)C=CS9)C)C)CCC(=O)O; Cc1c2n3c(c1CCC(=O
    )O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(
    =C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)C
    CC(=O)O; CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]
    5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3
    CCC(O)=O)[C@H]7C=CS[C@@]67C)C; CC1=C(CCC
    (O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C
    )C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[
    C]67C)C    		 SULFUR SUBSTITUTED PROTOPORPHYRIN IX
    16310 CLO 0 Cl InChI=1/ClH/h1H;
    VEXZGXHMUGYJMC-UHFFFAOYAT    		 [Cl-]; Cl; [Cl] CHLORO GROUP
    16311 CLP 8 Fe8 S8 InChI=1S/8Fe.S2.6S/c;;;;;
    ;;;1-2;;;;;;;
    MJXAKWFPOPRKKV-UHFFFAOYSA-N    		 [S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S6
    7[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71; S1[F
    e]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[
    Fe]3S[Fe]4    		 FE-S CLUSTER
    16312 CLQ
    CHEMBL252715
    ZINC000019144226    		 14 C18 H26 Cl N3 InChI=1S/C18H26ClN3/c1-4-
    22(5-2)12-6-7-14(3)21-17-
    10-11-20-18-13-15(19)8-9-
    16(17)18/h8-11,13-14H,4-7
    ,12H2,1-3H3,(H,20,21)/t14
    -/m1/s1;
    WHTVZRBIWZFKQO-CQSZACIVSA-N    		 CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl; CCN(C
    C)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12; CCN(CC)
    CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12; CCN(CC)
    CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl; Clc1cc2
    nccc(c2cc1)NC(C)CCCN(CC)CC    		 N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE;
    CHLOROQUINE
    16313 CLR
    CHEMBL112570
    DB04540
    ZINC000003875383    		 2423 C27 H46 O InChI=1S/C27H46O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h9,18-19,21-25,28H,6
    -8,10-17H2,1-5H3/t19-,21+
    ,22+,23-,24+,25+,26+,27-/
    m1/s1;
    HVYWMOMLDIMFJA-DPAQBDIFSA-N    		 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C
    4)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2
    [C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC
    [C@]12C; OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C
    )C)CC1)(C)CCC23)C4)C; CC(C)CCC[C@@H](C)[
    C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4
    [C@@]3(CC[C@@H](C4)O)C)C; CC(C)CCC[CH](C
    )[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)
    [CH]3CC[C]12C    		 CHOLESTEROL
    16314 CLS
    CHEMBL617
    DB00456
    ZINC000003830507    		 3 C16 H16 N2 O6 S2 InChI=1S/C16H16N2O6S2/c1-
    8(19)24-6-9-7-26-15-12(14
    (21)18(15)13(9)16(22)23)1
    7-11(20)5-10-3-2-4-25-10/
    h2-4,12,15H,5-7H2,1H3,(H,
    17,20)(H,22,23)/t12-,15-/
    m1/s1;
    XIURVHNZVLADCM-IUODEOHRSA-N    		 CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)S
    C1)C(=O)O; CC(=O)OCC1=C(N2[CH](SC1)[CH](
    NC(=O)Cc3sccc3)C2=O)C(O)=O; CC(=O)OCC1=C
    (N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C
    (O)=O; O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)C
    OC(=O)C)C(=O)O; CC(=O)OCC1=C(N2[C@@H]([C
    @@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O    		 CEPHALOTHIN;
    3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
    16315 CLT
    CHEMBL1469
    DB06819
    ZINC000000056568    		 9 C10 H12 O2 InChI=1S/C10H12O2/c11-10(
    12)8-4-7-9-5-2-1-3-6-9/h1
    -3,5-6H,4,7-8H2,(H,11,12);
    OBKXEAXTFZPCHS-UHFFFAOYSA-N    		 OC(=O)CCCc1ccccc1; O=C(O)CCCc1ccccc1; c1
    ccc(cc1)CCCC(=O)O    		 4-PHENYL-BUTANOIC ACID;
    GAMMA-PHENYL-BUTYRIC ACID
    16316 CLU
    CHEMBL134
    DB00575
    ZINC000000896484    		 3 C9 H9 Cl2 N3 InChI=1S/C9H9Cl2N3/c10-6-
    2-1-3-7(11)8(6)14-9-12-4-
    5-13-9/h1-3H,4-5H2,(H2,12
    ,13,14);
    GJSURZIOUXUGAL-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)N=C2NCCN2)Cl; Clc2c(\N=C1
    /NCCN1)c(Cl)ccc2; Clc1cccc(Cl)c1N=C2NCCN
    2    		 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE;
    CLONIDINE
    16317 CLV
    ZINC000103536738    		 0 C7 H11 N3 O3 InChI=1S/C7H11N3O3/c1-4(8
    )7-9-2-5(11)10(7)3-6(12)1
    3/h2,4,7H,3,8H2,1H3,(H,12
    ,13)/t4-,7-/m0/s1;
    BWZRMBUNAOJHOY-FFWSUHOLSA-N    		 CC(C1N=CC(=O)N1CC(=O)O)N; C[CH](N)[CH]1N
    =CC(=O)N1CC(O)=O; C[C@H](N)[C@H]1N=CC(=O
    )N1CC(O)=O; C[C@@H](C1N=CC(=O)N1CC(=O)O)
    N; O=C1C=NC(N1CC(=O)O)C(N)C    		 {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
    CHROMOPHORE (ALA-PHE-GLY)
    16318 CLW
    CHEMBL1371
    DB00356
    ZINC000084843283    		 11 C7 H4 Cl N O2 InChI=1S/C7H4ClNO2/c8-4-1
    -2-6-5(3-4)9-7(10)11-6/h1
    -3H,(H,9,10);
    TZFWDZFKRBELIQ-UHFFFAOYSA-N    		 Clc1ccc2OC(=O)Nc2c1; c1cc2c(cc1Cl)NC(=O)
    O2; Clc2cc1c(OC(=O)N1)cc2    		 CHLORZOXAZONE;
    5-CHLORO-2-BENZOXAZOLONE
    16319 CLX
    CHEMBL27551
    DB02650
    ZINC000003875479    		 1 C2 H Cl3 O InChI=1S/C2HCl3O/c3-2(4,5
    )1-6/h1H;
    HFFLGKNGCAIQMO-UHFFFAOYSA-N    		 ClC(Cl)(Cl)C=O; C(=O)C(Cl)(Cl)Cl TRI-CHLORO-ACETALDEHYDE
    16320 CLY
    CHEMBL1753
    DB01190
    ZINC000004038341    		 2 C18 H33 Cl N2 O5 S InChI=1S/C18H33ClN2O5S/c1
    -5-6-10-7-11(21(3)8-10)17
    (25)20-12(9(2)19)16-14(23
    )13(22)15(24)18(26-16)27-
    4/h9-16,18,22-24H,5-8H2,1
    -4H3,(H,20,25)/t9-,10+,11
    -,12+,13-,14+,15+,16+,18+
    /m0/s1;
    KDLRVYVGXIQJDK-AWPVFWJPSA-N    		 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)C
    l)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CC
    CC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O
    )O)C(C)Cl; CCC[C@@H]1C[C@H]([N@@](C1)C)C
    (=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([
    C@H](O2)SC)O)O)O)[C@H](C)Cl; ClC(C)C(NC(
    =O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O;
    CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H
    ](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)
    [C@H]2O    		 CLINDAMYCIN
    16321 CLZ
    CHEMBL6708
    ZINC000013282329    		 2 C8 H8 Cl N5 InChI=1S/C8H8ClN5/c9-6-3(
    10)1-2-4-5(6)7(11)14-8(12
    )13-4/h1-2H,10H2,(H4,11,1
    2,13,14);
    JZWXVYNQIJJTKF-UHFFFAOYSA-N    		 Nc1nc(N)c2c(Cl)c(N)ccc2n1; c1cc2c(c(c1N)
    Cl)c(nc(n2)N)N; Nc1nc(N)nc2ccc(N)c(Cl)c2
    1    		 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
    16322 CM 0 C2 H4 O2 InChI=1/C2H4O2/c1-2(3)4/h
    1H3,(H,3,4)/f/h3H;
    QTBSBXVTEAMEQO-TULZNQERCK    		 CC(O)=O; CC(=O)O; O=C(O)C CARBOXYMETHYL GROUP
    16323 CM0 0 C11 H15 N2 O12 P InChI=1S/C11H15N2O12P/c14
    -6(15)3-23-4-1-13(11(19)1
    2-9(4)18)10-8(17)7(16)5(2
    5-10)2-24-26(20,21)22/h1,
    5,7-8,10,16-17H,2-3H2,(H,
    14,15)(H,12,18,19)(H2,20,
    21,22)/t5-,7-,8-,10-/m1/s
    1;
    FRVLMVWBMGVDIG-VPCXQMTMSA-N    		 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O
    )O)O)OCC(=O)O; O[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)
    NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O; O=C(O)CO
    C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O; C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O)OCC(=O)O    		 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
    16324 CM1 3 C36 H51 Fe N5 O12 InChI=1S/C36H52N5O12.Fe/c
    1-24(22-30(43)37-26-15-10
    -13-21-41(51)35(26)48)53-
    36(49)27(38-33(47)28-23-5
    2-34(39-28)25-14-8-9-17-2
    9(25)42)16-11-12-20-40(50
    )31(44)18-6-4-2-3-5-7-19-
    32(45)46;/h6,8-9,14,17-18
    ,24,26-28,30-31,37,42-43H
    ,2-5,7,10-13,15-16,19-23H
    2,1H3,(H,38,47)(H,45,46);
    /q-3;+4/p-1/b18-6-;/t24-,
    26-,27-,28-,30?,31-;/m0./
    s1;
    FHVPNAZTTVYYAS-CKKHRVIESA-M    		 CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=N
    C(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=
    O)O)C(=O)O1)O; C[C@H]1CC(N[C@H]2CCCCN(C2
    =O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O
    )N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O
    )C(=O)O1)O; C[C@H]1C[C@H](O)N[C@H]2CCCCN
    (O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCC
    C[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C
    (=O)O1)O4)C2=O; O=C3N4O[Fe]65Oc1ccccc1C=
    2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4
    )CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O; C[CH]1
    C[CH](O)N[CH]2CCCCN(O[Fe]34O[CH](C=CCCCC
    CCC(O)=O)N(CCCC[CH](NC(=O)[CH]5COC(=N5)c
    6ccccc6O3)C(=O)O1)O4)C2=O    		 CARBOXYMYCOBACTIN S
    16325 CM2 3 C35 H49 Fe N5 O12 InChI=1S/C35H50N5O12.Fe/c
    41-28-16-8-7-13-24(28)33-
    38-27(23-52-33)32(46)37-2
    6(35(48)51-22-19-29(42)36
    -25-14-9-12-21-40(50)34(2
    5)47)15-10-11-20-39(49)30
    (43)17-5-3-1-2-4-6-18-31(
    44)45;/h5,7-8,13,16-17,25
    -27,30,33,38,41H,1-4,6,9-
    12,14-15,18-23H2,(H,36,42
    )(H,37,46)(H,44,45);/q-3;
    +4/p-1/b17-5-;/t25-,26-,2
    7-,30-,33?;/m0./s1;
    GJJULHJRORAZCG-SRTBGGRNSA-M    		 c1ccc2c(c1)C3NC(CO3)C(=O)NC4CCCCN5C(O[Fe
    ](O2)(O5)ON6CCCCC(C6=O)NC(=O)CCOC4=O)C=C
    CCCCCCC(=O)O; c1ccc2c(c1)C3N[C@@H](CO3)C
    (=O)N[C@H]4CCCCN5C(O[Fe@](O2)(O5)ON6CCCC
    [C@@H](C6=O)NC(=O)CCOC4=O)\C=C/CCCCCCC(=
    O)O; OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1
    CCCC[C@H](NC(=O)[C@@H]4CO[C@H](N4)c5cccc
    c5O2)C(=O)OCCC(=O)N[C@H]6CCCCN(O3)C6=O;
    O=C2N3O[Fe]54Oc1ccccc1C6OCC(C(=O)NC(C(=O
    )OCCC(=O)NC2CCCC3)CCCCN(O4)C(O5)\C=C/CCC
    CCCC(=O)O)N6; OC(=O)CCCCCCC=C[CH]1O[Fe]2
    3ON1CCCC[CH](NC(=O)[CH]4CO[CH](N4)c5cccc
    c5O2)C(=O)OCCC(=O)N[CH]6CCCCN(O3)C6=O    		 CARBOXYMYCOBACTIN T
    16326 CM3
    CHEMBL180146
    ZINC000003948747    		 1 C29 H32 F N O4 InChI=1S/C29H32FNO4/c1-19
    -26(20-5-9-22(32)10-6-20)
    29(35-25-14-13-24(33)28(3
    0)27(19)25)21-7-11-23(12-
    8-21)34-18-17-31-15-3-2-4
    -16-31/h5-14,19,26,29,32-
    33H,2-4,15-18H2,1H3/t19-,
    26+,29-/m0/s1;
    KOYRLVBQHJNLQX-IFVHXUSFSA-N    		 C[CH]1[CH]([CH](Oc2ccc(O)c(F)c12)c3ccc(O
    CCN4CCCCC4)cc3)c5ccc(O)cc5; C[C@@H]1c2c(
    ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc
    (cc4)OCCN5CCCCC5; C[C@H]1[C@@H]([C@@H](O
    c2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5
    ccc(O)cc5; CC1c2c(ccc(c2F)O)OC(C1c3ccc(c
    c3)O)c4ccc(cc4)OCCN5CCCCC5; Fc5c(O)ccc4O
    C(c2ccc(OCCN1CCCCC1)cc2)C(c3ccc(O)cc3)C(
    c45)C    		 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
    16327 CM4
    CHEMBL181936
    DB07567
    ZINC000016051697    		 1 C28 H31 N O4 InChI=1S/C28H31NO4/c1-19-
    25-18-23(31)10-13-26(25)3
    3-28(27(19)20-4-8-22(30)9
    -5-20)21-6-11-24(12-7-21)
    32-17-16-29-14-2-3-15-29/
    h4-13,18-19,27-28,30-31H,
    2-3,14-17H2,1H3/t19-,27-,
    28+/m1/s1;
    XPVKGTWRXBSJKO-LHXLBICKSA-N    		 C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)
    O)c4ccc(cc4)OCCN5CCCC5)O; CC1c2cc(ccc2OC
    (C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O; C
    [C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(
    OCCN4CCCC4)cc3)c5ccc(O)cc5; C[CH]1[CH]([
    CH](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c
    5ccc(O)cc5; Oc1ccc(cc1)C4C(c5c(OC4c3ccc(
    OCCN2CCCC2)cc3)ccc(O)c5)C    		 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
    16328 CM5
    DB04664
    ZINC000014881288    		 96 C23 H42 O11 InChI=1S/C23H42O11/c24-11
    -14-16(26)17(27)19(29)23(
    32-14)34-21-15(12-25)33-2
    2(20(30)18(21)28)31-10-6-
    2-5-9-13-7-3-1-4-8-13/h13
    -30H,1-12H2/t14-,15-,16-,
    17+,18-,19-,20-,21-,22-,2
    3-/m1/s1;
    RVTGFZGNOSKUDA-ZNGNCRBCSA-N    		 O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)
    C2O)C(O)C3O)CO; C1CCC(CC1)CCCCCO[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[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O
    CCCCCC3CCCCC3)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](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H
    ](O)[C@@H](O)[C@@H]1O; C1CCC(CC1)CCCCCOC
    2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)
    O    		 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE;
    5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
    CYMAL-5
    16329 CM6
    DB07568
    ZINC000016051895    		 1 C19 H15 N5 O3 S2 InChI=1S/C19H15N5O3S2/c25
    -19(21-14-9-11-20-12-10-1
    4)17(13-5-2-1-3-6-13)24-2
    9(26,27)16-8-4-7-15-18(16
    )23-28-22-15/h1-12,17,24H
    ,(H,20,21,25)/t17-/m0/s1;
    ADRNPUSZBRQDBG-KRWDZBQOSA-N    		 c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=
    O)c3cccc4c3nsn4; O=C(Nc1ccncc1)C(c2ccccc
    2)NS(=O)(=O)c3cccc4nsnc34; O=C(Nc1ccncc1
    )[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4cccc
    c4; O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2ccc
    c3nsnc23)c4ccccc4; c1ccc(cc1)C(C(=O)Nc2c
    cncc2)NS(=O)(=O)c3cccc4c3nsn4    		 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE
    16330 CM7
    CHEMBL554349
    ZINC000016052623    		 1 C32 H35 F3 N4 O4 S InChI=1S/C32H35F3N4O4S/c1
    -3-23-20-39-12-13-44(42,4
    3)38(2)28-17-24(16-26(23)
    30(28)39)31(41)37-27(15-2
    1-8-5-4-6-9-21)29(40)19-3
    6-18-22-10-7-11-25(14-22)
    32(33,34)35/h4-11,14,16-1
    7,20,27,29,36,40H,3,12-13
    ,15,18-19H2,1-2H3,(H,37,4
    1)/t27-,29+/m0/s1;
    MSHYGGHZTGSTOG-LMSSTIIKSA-N    		 CCc1cn2c3c1cc(cc3[N@@](S(=O)(=O)CC2)C)C(
    =O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5
    )C(F)(F)F)O; FC(F)(F)c1cccc(c1)CNCC(O)C(
    NC(=O)c3cc4c2n(cc(c2c3)CC)CCS(=O)(=O)N4C
    )Cc5ccccc5; CCc1cn2CC[S](=O)(=O)N(C)c3cc
    (cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc
    5cccc(c5)C(F)(F)F; CCc1cn2CC[S](=O)(=O)N
    (C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C
    @H](O)CNCc5cccc(c5)C(F)(F)F; CCc1cn2c3c1
    cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4
    )C(CNCc5cccc(c5)C(F)(F)F)O    		 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
    16331 CM8
    CHEMBL401473
    ZINC000016052624    		 2 C31 H37 F3 N4 O4 S InChI=1S/C31H37F3N4O4S/c1
    -2-36-26-17-24(18-27(19-2
    6)38-13-6-7-14-43(38,41)4
    2)30(40)37-28(16-22-9-4-3
    -5-10-22)29(39)21-35-20-2
    3-11-8-12-25(15-23)31(32,
    33)34/h3-5,8-12,15,17-19,
    28-29,35-36,39H,2,6-7,13-
    14,16,20-21H2,1H3,(H,37,4
    0)/t28-,29+/m0/s1;
    GPMRAYXRPZKTFK-URLMMPGGSA-N    		 CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3
    ccccc3)C(CNCc4cccc(c4)C(F)(F)F)O; CCNc1c
    c(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](
    Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O
    ; CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[
    C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(
    =O)=O; CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc
    2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]
    4(=O)=O; O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc
    1)C(O)CNCc2cccc(c2)C(F)(F)F)cc(NCC)c3)CC
    CC4    		 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
    16332 CM9
    DB07569    		 1 C18 H27 N3 O2 S InChI=1S/C18H27N3O2S/c1-1
    3-3-5-14(6-4-13)17(22)21-
    16(9-12-24-2)18(23)20-15-
    7-10-19-11-8-15/h7-8,10-1
    1,13-14,16H,3-6,9,12H2,1-
    2H3,(H,21,22)(H,19,20,23)
    /t13-,14+,16-/m0/s1;
    OCZKGSPGDOPDAI-LZWOXQAQSA-N    		 CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=
    O)Nc2ccncc2; CSCC[CH](NC(=O)[CH]1CC[CH](
    C)CC1)C(=O)Nc2ccncc2; CC1CCC(CC1)C(=O)N[
    C@@H](CCSC)C(=O)Nc2ccncc2; CC1CCC(CC1)C(
    =O)NC(CCSC)C(=O)Nc2ccncc2; O=C(Nc1ccncc1
    )C(NC(=O)C2CCC(C)CC2)CCSC    		 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
    16333 CMA
    DB04189
    ZINC000001530510    		 2 C9 H18 N4 O4 InChI=1S/C9H18N4O4/c10-9(
    11)13-4-1-2-6(8(16)17)12-
    5-3-7(14)15/h6,12H,1-5H2,
    (H,14,15)(H,16,17)(H4,10,
    11,13)/t6-/m0/s1;
    OHWCFZJEIHZWMN-LURJTMIESA-N    		 C(C[C@@H](C(=O)O)NCCC(=O)O)CNC(=N)N; O=C
    (O)CCNC(C(=O)O)CCCNC(=[N@H])N; NC(=N)NCC
    C[CH](NCCC(O)=O)C(O)=O; NC(=N)NCCC[C@H](
    NCCC(O)=O)C(O)=O; C(CC(C(=O)O)NCCC(=O)O)
    CNC(=N)N    		 N2-(CARBOXYETHYL)-L-ARGININE
    16334 CMB
    CHEMBL92776
    ZINC000002047778    		 1 C25 H22 Cl2 N4 O InChI=1S/C25H22Cl2N4O/c1-
    15-4-2-7-22-21(15)12-23(2
    5(32)30-13-17-9-19(26)11-
    20(27)10-17)31(22)14-16-5
    -3-6-18(8-16)24(28)29/h2-
    12H,13-14H2,1H3,(H3,28,29
    )(H,30,32);
    YAAKSJLUBVPBIM-UHFFFAOYSA-N    		 Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NC
    c4cc(cc(c4)Cl)Cl; Cc1cccc2n(Cc3cccc(c3)C
    (N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4    		 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide
    16335 CMC
    ZINC000085534448    		 34 C23 H38 N7 O18 P3 S InChI=1S/C23H38N7O18P3S/c
    1-23(2,18(35)21(36)26-4-3
    -13(31)25-5-6-52-8-14(32)
    33)9-45-51(42,43)48-50(40
    ,41)44-7-12-17(47-49(37,3
    8)39)16(34)22(46-12)30-11
    -29-15-19(24)27-10-28-20(
    15)30/h10-12,16-18,22,34-
    35H,3-9H2,1-2H3,(H,25,31)
    (H,26,36)(H,32,33)(H,40,4
    1)(H,42,43)(H2,24,27,28)(
    H2,37,38,39)/t12-,16-,17-
    ,18+,22-/m1/s1;
    OBUOSIHPWVNVJN-GRFIIANRSA-N    		 O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)
    NCCSCC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSCC(=O)O)O; CC(C)(CO[P@
    ](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    [C@H](C(=O)NCCC(=O)NCCSCC(=O)O)O; CC(C)(
    CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(O)=O    		 CARBOXYMETHYL COENZYME *A
    16336 CMD
    ZINC000058638386    		 0 C32 H34 N2 O12 InChI=1S/C32H34N2O12/c1-1
    4-27(37)18(34-6-7-44-13-1
    5(34)11-33)8-22(45-14)46-
    20-10-32(42,21(36)12-35)9
    -17-24(20)31(41)26-25(29(
    17)39)28(38)16-4-3-5-19(4
    3-2)23(16)30(26)40/h3-5,1
    4-15,18,20,22,27,35,37,39
    ,41-42H,6-10,12-13H2,1-2H
    3/t14-,15-,18-,20-,22-,27
    +,32-/m0/s1;
    YIMDLWDNDGKDTJ-USRAFFTGSA-N    		 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C
    @@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC
    )O)(C(=O)CO)O)[N@]6CCOC[C@@H]6C#N)O; COc
    1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C
    [CH]([CH](O)[CH](C)O5)N6CCOC[CH]6C#N)c4c
    (O)c3C(=O)c12)C(=O)CO; COc1cccc2C(=O)c3c
    (O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H
    ](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3
    C(=O)c12)C(=O)CO; CC1C(C(CC(O1)OC2CC(Cc3
    c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=
    O)CO)O)N6CCOCC6C#N)O; N#CC6N(C5C(O)C(OC(
    OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c
    3CC(O)(C(=O)CO)C4)C5)C)CCOC6    		 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
    16337 CME
    DB04530    		 0 C5 H11 N O3 S2 InChI=1S/C5H11NO3S2/c6-4(
    5(8)9)3-11-10-2-1-7/h4,7H
    ,1-3,6H2,(H,8,9)/t4-/m0/s
    1;
    YPUBRSXDQSFQBA-BYPYZUCNSA-N    		 C(CSSCC(C(=O)O)N)O; N[CH](CSSCCO)C(O)=O;
    N[C@@H](CSSCCO)C(O)=O; C(CSSC[C@@H](C(=
    O)O)N)O; O=C(O)C(N)CSSCCO    		 S,S-(2-HYDROXYETHYL)THIOCYSTEINE
    16338 CMF
    CHEMBL179532
    DB07570
    ZINC000013609946    		 1 C27 H30 N2 O4 InChI=1S/C27H30N2O4/c30-2
    4(28-13-15-33-16-14-28)18
    -29-23-17-21(27(31)32)11-
    12-22(23)25(19-7-3-1-4-8-
    19)26(29)20-9-5-2-6-10-20
    /h2,5-6,9-12,17,19H,1,3-4
    ,7-8,13-16,18H2,(H,31,32);
    ZKEZEXYKYHYIMQ-UHFFFAOYSA-N    		 OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4cc
    ccc4)c2C5CCCCC5; O=C(N1CCOCC1)Cn4c2cc(C(
    =O)O)ccc2c(c4c3ccccc3)C5CCCCC5; c1ccc(cc
    1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C
    5CCCCC5    		 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID
    16339 CMG
    CHEMBL269881
    DB02407
    ZINC000003873285    		 3 C12 H17 N5 O InChI=1S/C12H17N5O/c13-12
    -16-10-9(14-7-15-10)11(17
    -12)18-6-8-4-2-1-3-5-8/h7
    -8H,1-6H2,(H3,13,14,15,16
    ,17);
    MWGXGTJJAOZBNW-UHFFFAOYSA-N    		 n2c1c(ncn1)c(nc2N)OCC3CCCCC3; Nc1nc2[nH]
    cnc2c(OCC3CCCCC3)n1; c1[nH]c2c(n1)c(nc(n
    2)N)OCC3CCCCC3    		 6-O-CYCLOHEXYLMETHYL GUANINE
    16340 CMH 4 C4 H9 Hg N O2 S InChI=1S/C3H7NO2S.CH3.Hg/
    c4-2(1-7)3(5)6;;/h2,7H,1,
    4H2,(H,5,6);1H3;/q;;+1/p-
    1/t2-;;/m0../s1;
    OMYFBIZVJYGJJA-JIZZDEOASA-M    		 C[Hg]SC[C@H](N)C(O)=O; C[Hg]SC[CH](N)C(O
    )=O; C[Hg]SC[C@@H](C(=O)O)N; O=C(O)C(N)C
    S[Hg]C; C[Hg]SCC(C(=O)O)N    		 S-(METHYLMERCURY)-L-CYSTEINE
    16341 CMI
    CHEMBL93087
    ZINC000001490443    		 1 C27 H28 N4 O InChI=1S/C27H28N4O/c1-17-
    10-18(2)12-21(11-17)15-30
    -27(32)25-14-23-19(3)6-4-
    9-24(23)31(25)16-20-7-5-8
    -22(13-20)26(28)29/h4-14H
    ,15-16H2,1-3H3,(H3,28,29)
    (H,30,32);
    JSQZLEYFOOSZPU-UHFFFAOYSA-N    		 O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc
    (C(=[N@H])N)ccc4)C; [H]/N=C(\c1cccc(c1)C
    n2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N
    ; [H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)N
    Cc4cc(cc(c4)C)C)C)N; Cc1cc(C)cc(CNC(=O)c
    2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1    		 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
    16342 CMJ
    ZINC000058638435    		 0 C43 H88 InChI=1S/C43H88/c1-4-6-8-
    10-12-14-16-18-20-22-23-2
    4-26-28-30-32-34-36-38-40
    -42-43(3)41-39-37-35-33-3
    1-29-27-25-21-19-17-15-13
    -11-9-7-5-2/h43H,4-42H2,1
    -3H3/t43-/m0/s1;
    RQRQHJNVHOWJHC-QLKFWGTOSA-N    		 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCC(C)CC
    CCCCCCCCCCCCCCCCC; C(CCCCCCCC(C)CCCCCCCC
    CCCCCCCCCCC)CCCCCCCCCCCCCC    		 (20S)-20-methyldotetracontane
    16343 CMK
    DB04482
    ZINC000030725157    		 20 C17 H26 N3 O15 P InChI=1S/C17H26N3O15P/c18
    -9-1-2-20(16(29)19-9)14-1
    2(26)11(25)8(33-14)5-32-3
    6(30,31)35-17(15(27)28)3-
    6(22)10(24)13(34-17)7(23)
    4-21/h1-2,6-8,10-14,21-26
    H,3-5H2,(H,27,28)(H,30,31
    )(H2,18,19,29)/t6-,7-,8-,
    10-,11-,12-,13-,14-,17-/m
    1/s1;
    YWWJKULNWGRYAS-UOVSKDHASA-N    		 C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@
    ](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N
    3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O; NC1=
    NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O
    )O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@@H](O)[C@H]2O; NC1=NC(=
    O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[
    CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[C
    H](O)[CH]2O; O=C(O)C1(OC(C(O)CO)C(O)C(O)
    C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O
    )C3O; C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(
    C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O    		 CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
    CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
    16344 CML
    ZINC000005131760    		 0 C7 H11 N O6 S InChI=1S/C7H11NO6S/c8-3(6
    (11)12)2-15-4(7(13)14)1-5
    (9)10/h3-4H,1-2,8H2,(H,9,
    10)(H,11,12)(H,13,14)/t3-
    ,4-/m0/s1;
    XPKKFTKCRVIDAG-IMJSIDKUSA-N    		 N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O; C([C
    @@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O; O=
    C(O)C(N)CSC(C(=O)O)CC(=O)O; C(C(C(=O)O)S
    CC(C(=O)O)N)C(=O)O; N[C@@H](CS[C@@H](CC(
    O)=O)C(O)=O)C(O)=O    		 (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
    16345 CMM
    ZINC000058638483    		 2 C30 H35 N5 O6 InChI=1S/C30H35N5O6/c1-41
    -29(40)24(34-25(36)15-20-
    4-3-13-35(17-20)30(31)32)
    14-19-9-7-18(8-10-19)11-1
    2-21-5-2-6-22-23(16-33-26
    (21)22)27(37)28(38)39/h2,
    5-10,16,20,24,33H,3-4,11-
    15,17H2,1H3,(H3,31,32)(H,
    34,36)(H,38,39)/t20-,24+/
    m1/s1;
    YRVAENMKEUHMEX-YKSBVNFPSA-N    		 O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc2
    ccc(cc2)CCc3cccc4c3ncc4C(=O)C(=O)O; [H]N
    =C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)CCc3c
    ccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC; [H]/N=
    C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2cc
    c(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O
    )OC; COC(=O)[CH](Cc1ccc(CCc2cccc3c2[nH]c
    c3C(=O)C(O)=O)cc1)NC(=O)C[CH]4CCCN(C4)C(
    N)=N; COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH
    ]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4
    )C(N)=N    		 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER
    16346 CMN 0 C7 H13 N O4 InChI=1/C7H13NO4/c8-4-1-3
    (2-9)5(10)7(12)6(4)11/h1,
    4-7,9-12H,2,8H2/t4-,5+,6-
    ,7-/m0/s1;
    XPHOBMULWMGEBA-VZFHVOOUBJ    		 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
    ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO
    )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO)
    [CH](O)[CH](O)[CH]1O; OC1C(=CC(N)C(O)C1O
    )CO    		 (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1,2,3-TRIOL
    16347 CMO
    CHEMBL1231840
    DB11588    		 121 C O InChI=1S/CO/c1-2;
    UGFAIRIUMAVXCW-UHFFFAOYSA-N    		 [O+]#[C-]; [C-]#[O+] CARBON MONOXIDE
    16348 CMP
    CHEMBL316966
    DB02527
    ZINC000003873977    		 459 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-6(16)7-4(20-10)1-19-2
    2(17,18)21-7/h2-4,6-7,10,
    16H,1H2,(H,17,18)(H2,11,1
    2,13)/t4-,6-,7-,10-/m1/s1;
    IVOMOUWHDPKRLL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)
    O)O)N; O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)
    C4O3)O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N; Nc1nc
    nc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4C
    O[P@](O)(=O)O[C@H]4[C@H]3O    		 ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
    CYCLIC AMP;
    CAMP
    16349 CMQ
    DB07571
    ZINC000024799667    		 14 C24 H32 N2 O5 InChI=1S/C24H32N2O5/c1-16
    (2)13-22(26-24(30)31-15-1
    9-7-5-4-6-8-19)23(29)25-2
    1(17(3)27)14-18-9-11-20(2
    8)12-10-18/h4-12,16-17,21
    -22,27-28H,13-15H2,1-3H3,
    (H,25,29)(H,26,30)/t17-,2
    1-,22-/m0/s1;
    ZUWYQZGBCBSHFK-HSQYWUDLSA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccc(O)cc2)C
    (O)C)CC(C)C; CC(C)C[C@@H](C(=O)N[C@@H](C
    c1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2;
    CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    c2ccc(O)cc2)[CH](C)O; CC(C)CC(C(=O)NC(Cc
    1ccc(cc1)O)C(C)O)NC(=O)OCc2ccccc2; CC(C)
    C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(O)cc2)[C@H](C)O    		 N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
    16350 CMR
    ZINC000038538806    		 0 C10 H16 N3 O6 P InChI=1S/C10H16N3O6P/c1-2
    0(16,17)18-5-7-6(14)4-9(1
    9-7)13-3-2-8(11)12-10(13)
    15/h2-3,6-7,9,14H,4-5H2,1
    H3,(H,16,17)(H2,11,12,15)
    /t6-,7+,9+/m0/s1;
    HGVVWCDXVSXKJT-LKEWCRSYSA-N    		 C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N
    2C=CC(=NC2=O)N)O; CP(=O)(O)OCC1C(CC(O1)N
    2C=CC(=NC2=O)N)O; C[P](O)(=O)OC[CH]1O[CH
    ](C[CH]1O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=C
    N1C2OC(C(O)C2)COP(=O)(O)C; C[P@@](O)(=O)
    OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N    		 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE
    16351 CMS
    ZINC000040165548    		 4 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c1-6(4(
    5)9)2-3(7)8/h2H2,1H3,(H2,
    5,9)(H,7,8);
    SREKYKXYSQMOIB-UHFFFAOYSA-N    		 CN(CC(=O)O)C(=O)N; CN(CC(O)=O)C(N)=O; O=
    C(O)CN(C(=O)N)C    		 CARBAMOYL SARCOSINE
    16352 CMT
    CHEMBL1231844
    ZINC000019230196    		 1 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-7-4(
    6)3(5)2-8/h3,8H,2,5H2,1H3
    /t3-/m0/s1;
    MCYHPZGUONZRGO-VKHMYHEASA-N    		 COC(=O)[C@H](CS)N; COC(=O)[C@@H](N)CS; C
    OC(=O)[CH](N)CS; O=C(OC)C(N)CS; COC(=O)C
    (CS)N    		 O-METHYLCYSTEINE
    16353 CMU 3 C9 H11 Cl N4 O2 InChI=1S/C9H11ClN4O2/c10-
    7-5(12-9(16)13-8(7)15)4-1
    4-3-1-2-6(14)11/h11H,1-4H
    2,(H2,12,13,15,16)/b11-6-;
    QQHMKNYGKVVGCZ-WDZFZDKYSA-N    		 [H]/N=C\1/CCCN1CC2=C(C(=O)NC(=O)N2)Cl; C
    lC1=C(NC(=O)NC1=O)CN2C(=[N@H])CCC2; [H]N
    =C1CCCN1CC2=C(C(=O)NC(=O)N2)Cl; ClC1=C(C
    N2CCCC2=N)NC(=O)NC1=O    		 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL;
    5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE
    16354 CMV
    ZINC000058631938    		 2 C22 H29 N5 O6 S InChI=1S/C22H29N5O6S/c1-4
    -26-10-11-27(20(31)19(26)
    30)25-15(13-8-6-5-7-9-13)
    17(29)23-14(12-28)18-24-1
    6(21(32)33)22(2,3)34-18/h
    5-9,12,14-16,18,24-25H,4,
    10-11H2,1-3H3,(H,23,29)(H
    ,32,33)/t14-,15-,16+,18-/
    m1/s1;
    FLMJTSOTBGMFLJ-XLMAVXFVSA-N    		 CCN1CCN(N[CH](C(=O)N[CH](C=O)[CH]2N[CH](
    C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O; CCN
    1CCN(C(=O)C1=O)N[C@H](c2ccccc2)C(=O)N[C@
    H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O; C
    CN1CCN(C(=O)C1=O)NC(c2ccccc2)C(=O)NC(C=O
    )C3NC(C(S3)(C)C)C(=O)O; O=C(NC(C=O)C1SC(
    C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)C(=O
    )N(CC)CC3; CCN1CCN(N[C@@H](C(=O)N[C@H](C
    =O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccc
    cc3)C(=O)C1=O    		 (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    16355 CMW
    CHEMBL1231847
    DB07572
    ZINC000003127350    		 1 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-1
    3-3-5-15(6-4-13)24(21,22)
    18-9-2-12-23-16(20)19-14-
    7-10-17-11-8-14/h3-8,10-1
    1,18H,2,9,12H2,1H3,(H,17,
    19,20);
    ITYCDQJBLCTIID-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2;
    Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccnc
    c2; O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccn
    cc2    		 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
    16356 CMX
    ZINC000098208748    		 8 C23 H38 N7 O18 P3 InChI=1S/C23H38N7O18P3/c1
    -23(2,18(35)21(36)26-7-5-
    13(31)25-6-3-4-14(32)33)9
    -45-51(42,43)48-50(40,41)
    44-8-12-17(47-49(37,38)39
    )16(34)22(46-12)30-11-29-
    15-19(24)27-10-28-20(15)3
    0/h10-12,16-18,22,34-35H,
    3-9H2,1-2H3,(H,25,31)(H,2
    6,36)(H,32,33)(H,40,41)(H
    ,42,43)(H2,24,27,28)(H2,3
    7,38,39)/t12-,16-,17-,18+
    ,22-/m1/s1;
    SKRDARVCOPFVCP-GRFIIANRSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCCC(=O)O)O; CC(C)(CO[P@](=O)(O)O[P@@]
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCC
    C(=O)NCCCC(=O)O)O; O=C(O)CCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(
    CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(O)=O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCCC(O)=O    		 CARBOXYMETHYLDETHIA COENZYME *A
    16357 CMY
    ZINC000031357026    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c8-5-3
    -1-2-4-6-9-7(10)11/h9H,1-
    6,8H2,(H,10,11);
    HDIHOAXFFROQHR-UHFFFAOYSA-N    		 NCCCCCCNC(O)=O; O=C(O)NCCCCCCN; C(CCCNC(
    =O)O)CCN    		 (6-AMINOHEXYL)CARBAMIC ACID
    16358 CMZ
    DB07573
    ZINC000019790773    		 1 C15 H23 N O3 InChI=1S/C15H23NO3/c1-12-
    3-4-13(2)15(9-12)19-11-14
    (17)10-16-5-7-18-8-6-16/h
    3-4,9,14,17H,5-8,10-11H2,
    1-2H3/t14-/m0/s1;
    HVMGGHDPXHODHE-AWEZNQCLSA-N    		 Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1; Cc1c
    cc(c(c1)OCC(CN2CCOCC2)O)C; Cc1ccc(c(c1)O
    C[C@H](CN2CCOCC2)O)C; OC(CN1CCOCC1)COc2c
    c(ccc2C)C; Cc1ccc(C)c(OC[CH](O)CN2CCOCC2
    )c1    		 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol;
    (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
    16359 CN 0 C H N InChI=1/CHN/c1-2/h1H;
    LELOWRISYMNNSU-UHFFFAOYAU    		 C#N; N#C CYANIDE
    16360 CN0
    CHEMBL442895
    ZINC000013523236    		 2 C6 H11 N O5 InChI=1S/C6H11NO5/c8-2-1-
    7-3(6(11)12)5(10)4(2)9/h2
    -5,7-10H,1H2,(H,11,12)/t2
    -,3-,4+,5+/m0/s1;
    ZHFMVVUVCALAMY-QMKXCQHVSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](N1)C(=O)O)O)
    O)O; C1C(C(C(C(N1)C(=O)O)O)O)O; O[CH]1CN
    [CH]([CH](O)[CH]1O)C(O)=O; O[C@H]1CN[C@@
    H]([C@@H](O)[C@@H]1O)C(O)=O    		 (2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
    16361 CN1 4 Fe3 H9 O12 InChI=1S/3Fe.O2.9H2O.O/c;
    ;;1-2;;;;;;;;;;/h;;;;9*1H
    2;/q2*+3;+4;-1;;;;;;;;;;/
    p-9;
    SUDSRVCDIHGFGD-UHFFFAOYSA-E    		 O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1;
    O[Fe](O)(O)[O@]1O[Fe]1(O)(O)O[Fe](O)(O)
    (O)O; O[Fe](O)(O)O1O[Fe]1(O)(O)O[Fe](O)(
    O)(O)O    		 OXO-IRON CLUSTER 2
    16362 CN2
    DB07574
    ZINC000029124025    		 13 C22 H25 N O6 S InChI=1S/C22H25NO6S/c1-26
    -17-8-6-13-14(10-16(17)24
    )15(23-19(25)11-30)7-5-12
    -9-18(27-2)21(28-3)22(29-
    4)20(12)13/h6,8-10,15,30H
    ,5,7,11H2,1-4H3,(H,23,25)
    /t15-/m0/s1;
    TYDIWMTWTXFWSY-HNNXBMFYSA-N    		 COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c
    (OC)c23)NC(=O)CS; O=C(NC3C1=CC(=O)C(OC)=
    CC=C1c2c(cc(OC)c(OC)c2OC)CC3)CS; COc1cc2
    c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(CC2)NC(=O
    )CS)OC; COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)
    C=C3[C@H](CC2)NC(=O)CS)OC; COC1=CC=C2C(=
    CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=
    O)CS    		 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
    16363 CN3
    ZINC000098208749    		 0 C36 H68 O17 P2 InChI=1S/C36H68O17P2/c1-5
    -9-11-13-15-16-18-19-22-3
    4(39)47-27-32(53-36(41)23
    -20-17-14-12-10-6-2)29-51
    -55(44,45)49-25-30(37)24-
    48-54(42,43)50-28-31(26-4
    6-33(38)8-4)52-35(40)21-7
    -3/h30-32,37H,5-29H2,1-4H
    3,(H,42,43)(H,44,45)/t30-
    ,31-,32-/m1/s1;
    FMNZIMGRZPIVKW-XWHIBYANSA-N    		 CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)
    (O)OCC(COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCC
    CCC; CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(
    O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(=O
    )CC)OC(=O)CCC)O)OC(=O)CCCCCCCC; CCCCCCCC
    CCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO
    [P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)
    OC(=O)CCCCCCCC; O=C(OC(COP(=O)(OCC(O)COP
    (=O)(O)OCC(OC(=O)CCC)COC(=O)CC)O)COC(=O)
    CCCCCCCCCC)CCCCCCCC; CCCCCCCCCCC(=O)OC[C
    H](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[C
    H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC    		 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate;
    CARDIOLIPIN
    16364 CN4
    CHEMBL4166074    		 4 C30 H32 F3 N3 O3 S InChI=1S/C30H32F3N3O3S/c3
    1-22-10-6-20(7-11-22)27(2
    1-8-12-23(32)13-9-21)17-3
    0(37)35-29-5-1-4-28(33)26
    (29)15-14-25-18-34-24-3-2
    -16-40(38,39)36(25)19-24/
    h1,4-13,24-25,27,34H,2-3,
    14-19H2,(H,35,37)/t24-,25
    +/m1/s1;
    AXPVBKYLWIKBKW-RPBOFIJWSA-N    		 c1cc(c(c(c1)F)CC[C@H]2CN[C@@H]3CCCS(=O)(
    =O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; c1cc(c(c(c1)F)CCC2CNC3CCCS(=O)(=O)N2C3
    )NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C1C(N
    2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC
    (c4ccc(cc4)F)c5ccc(cc5)F; Fc1ccc(cc1)C(C
    C(=O)Nc2cccc(F)c2CC[CH]3CN[CH]4CCC[S](=O
    )(=O)[N]3C4)c5ccc(F)cc5; Fc1ccc(cc1)C(CC
    (=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](
    =O)(=O)[N@]3C4)c5ccc(F)cc5    		 N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
    16365 CN5
    ZINC000058631942    		 8 C26 H52 O13 P2 InChI=1S/C26H52O13P2/c1-3
    -4-5-6-7-8-9-10-11-12-13-
    14-17-26(29)35-19-16-21-3
    7-41(32,33)39-23-25(28)22
    -38-40(30,31)36-20-15-18-
    34-24(2)27/h25,28H,3-23H2
    ,1-2H3,(H,30,31)(H,32,33)
    /t25-/m0/s1;
    UKWPDXFRXMWSMQ-VWLOTQADSA-N    		 CCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(COP(
    =O)(O)OCCCOC(=O)C)O; O=C(OCCCOP(=O)(OCC(
    O)COP(=O)(O)OCCCOC(=O)C)O)CCCCCCCCCCCCCC
    ; CCCCCCCCCCCCCCC(=O)OCCCO[P](O)(=O)OC[C
    H](O)CO[P](O)(=O)OCCCOC(C)=O; CCCCCCCCCC
    CCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P@](
    =O)(O)OCCCOC(=O)C)O; CCCCCCCCCCCCCCC(=O)
    OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=
    O)OCCCOC(C)=O    		 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate;
    CARDIOLIPIN
    16366 CN6
    ZINC000098208750    		 0 C31 H58 O17 P2 InChI=1S/C31H58O17P2/c1-5
    -9-10-11-12-13-14-15-18-2
    9(34)42-22-27(48-31(36)17
    -7-3)24-46-50(39,40)44-20
    -25(32)19-43-49(37,38)45-
    23-26(21-41-28(33)8-4)47-
    30(35)16-6-2/h25-27,32H,5
    -24H2,1-4H3,(H,37,38)(H,3
    9,40)/t25-,26-,27-/m1/s1;
    OCYQEYZGHKBQOW-ZONZVBGPSA-N    		 CCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[
    C@H](O)CO[P@@](O)(=O)OC[C@@H](COC(=O)CC)
    OC(=O)CCC)OC(=O)CCC; CCCCCCCCCCC(=O)OCC(
    COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CC)OC
    (=O)CCC)O)OC(=O)CCC; CCCCCCCCCCC(=O)OC[C
    @H](CO[P@](=O)(O)OC[C@@H](CO[P@](=O)(O)O
    C[C@@H](COC(=O)CC)OC(=O)CCC)O)OC(=O)CCC;
    CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH
    ](O)CO[P](O)(=O)OC[CH](COC(=O)CC)OC(=O)C
    CC)OC(=O)CCC; O=C(OC(COP(=O)(OCC(O)COP(=
    O)(O)OCC(OC(=O)CCC)COC(=O)CCCCCCCCCC)O)C
    OC(=O)CC)CCC    		 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
    16367 CN7
    CHEMBL3417694
    ZINC000143977927    		 1 C35 H36 N2 O4 InChI=1S/C35H36N2O4/c1-25
    -9-2-4-12-27(25)29-14-7-1
    5-30-31(16-8-22-41-32-17-
    6-11-26-10-3-5-13-28(26)3
    2)34(35(38)39)37(33(29)30
    )19-18-36-20-23-40-24-21-
    36/h2-7,9-15,17H,8,16,18-
    24H2,1H3,(H,38,39);
    ZFODCXXHTZVRJL-UHFFFAOYSA-N    		 Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n
    (CCN6CCOCC6)c23)C(O)=O; c1ccc(c(c1)C)c2c
    5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5
    CCN6CCOCC6; Cc1ccccc1c2cccc3c2n(c(c3CCCO
    c4cccc5c4cccc5)C(=O)O)CCN6CCOCC6    		 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
    16368 CN8
    ZINC000213028450    		 5 C22 H32 N8 O3 S InChI=1S/C22H32N8O3S/c1-3
    -24-21(32)19-10-15(12-26-
    19)27-22(33)18(23-2)11-16
    -13-30(29-28-16)9-8-25-20
    (31)14-4-6-17(34)7-5-14/h
    4-7,13,15,18-19,23,26,34H
    ,3,8-12H2,1-2H3,(H,24,32)
    (H,25,31)(H,27,33)/t15-,1
    8-,19-/m0/s1;
    VTNMGGUGQYETGZ-SNRMKQJTSA-N    		 CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](C
    c2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC; CCNC(=O
    )[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O
    )c3ccc(S)cc3)nn2)NC; CCNC(=O)[C@@H]1C[C@
    @H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(
    S)cc3)nn2)NC; CCNC(=O)C1CC(CN1)NC(=O)C(C
    c2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC; O=C(NCC
    )C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2cc
    c(S)cc2)C3    		 (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
    16369 CN9
    CHEMBL12014
    ZINC000006069162    		 2 C12 H10 N2 InChI=1S/C12H10N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-7,14H,1H3;
    PSFDQSOCUJVVGF-UHFFFAOYSA-N    		 Cc1c2c(ccn1)c3ccccc3[nH]2; Cc1nccc2c3ccc
    cc3[NH]c21; Cc1nccc2c1[nH]c3ccccc23    		 1-methyl-9H-pyrido[3,4-b]indole;
    harmane
    16370 CNA
    CHEMBL5220997
    DB02498
    ZINC000024666703    		 30 C22 H30 N7 O13 P2 InChI=1S/C22H29N7O13P2/c2
    3-19-14-21(26-8-25-19)29(
    9-27-14)22-18(33)17(32)13
    (41-22)7-40-44(37,38)42-4
    3(35,36)39-6-11-4-12(16(3
    1)15(11)30)28-3-1-2-10(5-
    28)20(24)34/h1-3,5,8-9,11
    -13,15-18,22,30-33H,4,6-7
    H2,(H5-,23,24,25,26,34,35
    ,36,37,38)/p+1/t11-,12-,1
    3-,15-,16+,17-,18-,22-/m1
    /s1;
    DGPLSUKWXXSBCU-VGXGLJSLSA-O    		 O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(
    O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C
    5O; c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([
    C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(
    =O)N; NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P
    ](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[
    CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; c1
    cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O
    )N; NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C
    @H]2O    		 CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
    16371 CNB 4 Fe3 H8 O11 InChI=1S/3Fe.8H2O.3O/h;;;
    8*1H2;;;/q+2;2*+3;;;;;;;;
    ;;;/p-8;
    HGBUJFYYDTXMPV-UHFFFAOYSA-F    		 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O;
    O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
    ; O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O
    )O1    		 OXO-IRON CLUSTER 1
    16372 CNC 54 C63 H89 Co N14 O14 P InChI=1S/C62H90N13O14P.CN
    .Co/c1-29-20-39-40(21-30(
    29)2)75(28-70-39)57-52(84
    )53(41(27-76)87-57)89-90(
    85,86)88-31(3)26-69-49(83
    )18-19-59(8)37(22-46(66)8
    0)56-62(11)61(10,25-48(68
    )82)36(14-17-45(65)79)51(
    74-62)33(5)55-60(9,24-47(
    67)81)34(12-15-43(63)77)3
    8(71-55)23-42-58(6,7)35(1
    3-16-44(64)78)50(72-42)32
    (4)54(59)73-56;1-2;/h20-2
    1,23,28,31,34-37,41,52-53
    ,56-57,76,84H,12-19,22,24
    -27H2,1-11H3,(H15,63,64,6
    5,66,67,68,69,71,72,73,74
    ,77,78,79,80,81,82,83,85,
    86);;/q;;+3/p-1/t31-,34-,
    35-,36-,37+,41-,52-,53-,5
    6?,57+,59-,60+,61+,62+;;/
    m1../s1;
    SYZBZQWSWIJYAR-UVKKECPRSA-M    		 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2
    [N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)
    C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)
    [C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]
    3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O
    [CH]6CO)n7cnc8cc(C)c(C)cc78; C[C@H](CNC(
    =O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@](
    [Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N
    [C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O
    )[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C
    )[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H
    ](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
    ; NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(
    CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3
    c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)
    C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3
    cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O; Cc1cc2
    c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C
    )CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(
    N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(
    =O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)
    CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc
    2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C
    @@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[
    Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)
    [C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H
    ]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)
    N)C)CC(=O)N)C)O    		 CYANOCOBALAMIN
    16373 CND
    CHEMBL1231859
    DB03020
    ZINC000049771855    		 2 C21 H27 N7 O14 P2 InChI=1S/C21H27N7O14P2/c2
    2-18-12-20(26-6-25-18)28(
    7-27-12)21-16(32)14(30)11
    (41-21)5-39-44(36,37)42-4
    3(34,35)38-4-10-13(29)15(
    31)17(40-10)8-1-9(19(23)3
    3)3-24-2-8/h1-3,6-7,10-11
    ,13-17,21,29-32H,4-5H2,(H
    2,23,33)(H,34,35)(H,36,37
    )(H2,22,25,26)/t10-,11-,1
    3-,14-,15-,16-,17+,21-/m1
    /s1;
    UINNILASBHZOTM-KMXXXSRASA-N    		 c1c(c[nH+]cc1C(=O)N)C2C(C(C(O2)COP(=O)([
    O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N
    )O)O)O)O; NC(=O)c1c[nH+]cc(c1)[CH]2O[CH]
    (CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH](
    [CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[C
    H]2O; c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O
    )OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4
    ncnc5N)O)O)O)O; NC(=O)c1c[nH+]cc(c1)[C@@
    H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C
    @H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc
    nc45)[C@@H](O)[C@H]2O    		 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE
    16374 CNE
    CHEMBL81038
    ZINC000026494159    		 2 C31 H36 Cl F N2 O8 S InChI=1S/C31H36ClFN2O8S/c
    1-5-43-26-11-9-19(10-12-2
    9(40)42-4)13-20(26)14-27(
    37)35-30(18(2)3)31(41)34-
    24(15-28(38)39)25(36)17-4
    4-16-21-22(32)7-6-8-23(21
    )33/h6-13,18,24,30H,5,14-
    17H2,1-4H3,(H,34,41)(H,35
    ,37)(H,38,39)/b12-10+/t24
    -,30-/m0/s1;
    BBHZJDWNUYJWFP-FSJABKHUSA-N    		 CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C
    (C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)
    cccc2Cl; CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C
    )C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2C
    l)F)\C=C\C(=O)OC; CCOc1ccc(C=CC(=O)OC)cc
    1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(
    =O)CSCc2c(F)cccc2Cl; Clc1cccc(F)c1CSCC(=
    O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc
    2OCC)C(C)C)CC(=O)O; CCOc1ccc(cc1CC(=O)NC
    (C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2
    Cl)F)C=CC(=O)OC    		 (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
    16375 CNF 1 Fe3 H9 O12 InChI=1S/3Fe.9H2O.3O/h;;;
    9*1H2;;;/q+2;+3;+4;;;;;;;
    ;;;;;/p-9;
    IYMKJKNVMFFAIB-UHFFFAOYSA-E    		 O[Fe]1(O[Fe]2(O1[Fe](O2)(O)(O)(O)O)(O)O)
    (O)O; O[Fe]1(O[Fe]2([O@@]1[Fe](O2)(O)(O)
    (O)O)(O)O)(O)O; O[Fe](O)(O)O[Fe]1(O)(O)O
    [Fe](O)(O)(O)(O)O1    		 OXO-IRON CLUSTER 3
    16376 CNG 0 C10 H19 N O2 InChI=1S/C10H19NO2/c12-10
    (13)8-11-9-6-4-2-1-3-5-7-
    9/h9,11H,1-8H2,(H,12,13);
    PNKNDNFLQNMQJL-UHFFFAOYSA-N    		 OC(=O)CNC1CCCCCCC1; C1CCCC(CCC1)NCC(=O)O
    ; O=C(O)CNC1CCCCCCC1    		 N-cyclooctylglycine
    16377 CNH
    CHEMBL1231861
    DB02203
    ZINC000008217842    		 23 C4 H7 N O InChI=1S/C4H7NO/c1-4(2,6)
    3-5/h6H,1-2H3;
    MWFMGBPGAXYFAR-UHFFFAOYSA-N    		 CC(C)(O)C#N; CC(C)(C#N)O; N#CC(O)(C)C 2-HYDROXY-2-METHYLPROPANENITRILE;
    ACETONE CYANOHYDRIN
    16378 CNI
    CHEMBL9790
    ZINC000084403475    		 15 C9 H2 N4 O4 InChI=1S/C9H2N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H;
    IAWXTSMHXFRLQR-UHFFFAOYSA-N    		 [O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C
    2C=1; [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2
    C=C1C#N; C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N
    +](=O)[O-])C#N    		 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
    16379 CNK
    CHEMBL4164542    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-8
    -12-13(23)14(24)15(25)16(
    26-12)18-19-17(20-21-18)1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-16,22-25H,8H2,(H
    ,19,20,21)/t12-,13-,14+,1
    5-,16-/m1/s1;
    UGWCMNZLMGJTJS-IBEHDNSVSA-N    		 c1ccc2c(c1)cccc2c3[nH]c(nn3)C4C(C(C(C(O4
    )CO)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34;
    OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    c(nn2)c3cccc4ccccc34; c1ccc2c(c1)cccc2c3
    [nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H
    ](O4)CO)O)O)O    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
    16380 CNL
    CHEMBL1231862
    DB03852    		 7 C10 H18 O InChI=1S/C10H18O/c1-9(2)8
    -4-6-10(3,11-9)7-5-8/h8H,
    4-7H2,1-3H3/t8-,10+;
    WEEGYLXZBRQIMU-WAAGHKOSSA-N    		 CC1(C2CCC(O1)(CC2)C)C; CC12CCC(CC1)C(C)(
    C)O2; O2C1(CCC(CC1)C2(C)C)C    		 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE;
    1,8-CINEOLE
    16381 CNM 0 C2 H5 N O InChI=1/C2H5NO/c1-2(3)4/h
    1H3,(H2,3,4)/f/h3H2;
    DLFVBJFMPXGRIB-ZZOWFUDICC    		 O=C(N)C; CC(N)=O; CC(=O)N ACETAMIDE
    16382 CNN
    CHEMBL56279
    DB02679    		 8 C H2 N2 InChI=1S/CH2N2/c2-1-3/h2H
    2;
    XZMCDFZZKTWFGF-UHFFFAOYSA-N    		 NC#N; C(#N)N; N#CN CYANAMIDE
    16383 CNO
    ZINC000015628816    		 7 C30 H32 N2 O8 InChI=1S/C30H32N2O8/c1-29
    (2,27(35)36)39-23-12-8-19
    (9-13-23)16-25(33)31-21-6
    -5-7-22(18-21)32-26(34)17
    -20-10-14-24(15-11-20)40-
    30(3,4)28(37)38/h5-15,18H
    ,16-17H2,1-4H3,(H,31,33)(
    H,32,34)(H,35,36)(H,37,38
    );
    QRJRPWUABHMWAG-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=
    O)Cc3ccc(OC(C(=O)O)(C)C)cc3)(C)C; CC(C)(
    C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O
    )Cc3ccc(cc3)OC(C)(C)C(=O)O; CC(C)(Oc1ccc
    (CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)
    =O)cc3)c2)cc1)C(O)=O    		 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID
    16384 CNP
    DB01716
    ZINC000005884139    		 1 C14 H23 N O8 InChI=1S/C14H23NO8/c1-3-4
    -14(13(21)22)5-8(18)10(15
    -7(2)17)12(23-14)11(20)9(
    19)6-16/h3,8-12,16,18-20H
    ,1,4-6H2,2H3,(H,15,17)(H,
    21,22)/t8-,9+,10+,11+,12+
    ,14+/m0/s1;
    IUGVDRFIVSPVGO-KXEMTNKZSA-N    		 O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)
    C\C=C; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC=C
    )C(=O)O)O; CC(=O)N[C@@H]1[C@@H](O)C[C@@]
    (CC=C)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O;
    CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(CC=C)C(=O)O)O; CC(=O)N[C
    H]1[CH](O)C[C](CC=C)(O[CH]1[CH](O)[CH](O
    )CO)C(O)=O    		 2-propenyl-N-acetyl-neuraminic acid;
    2-PROPENYL-N-ACETYL-NEURAMIC ACID
    16385 CNQ
    DB03509
    ZINC000001489510    		 8 C15 H10 Cl N3 O InChI=1S/C15H10ClN3O/c16-
    10-6-4-9(5-7-10)13-8-18-1
    2-3-1-2-11(15(17)20)14(12
    )19-13/h1-8H,(H2,17,20);
    FLYGLPYJEQPCFY-UHFFFAOYSA-N    		 NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3; c1cc
    (c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N; Clc3
    ccc(c1nc2c(cccc2nc1)C(=O)N)cc3    		 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE;
    2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
    16386 CNR
    ZINC000002034501    		 4 C3 H5 Cl O2 InChI=1S/C3H5ClO2/c1-2(4)
    3(5)6/h2H,1H3,(H,5,6)/t2-
    /m0/s1;
    GAWAYYRQGQZKCR-REOHCLBHSA-N    		 C[C@@H](C(=O)O)Cl; C[CH](Cl)C(O)=O; C[C@
    H](Cl)C(O)=O; ClC(C(=O)O)C; CC(C(=O)O)Cl    		 (2S)-2-CHLOROPROPANOIC ACID;
    2-MONOCHLOROPRAPANATE
    16387 CNS
    ZINC000014880345    		 3 C24 H48 O2 InChI=1S/C24H48O2/c1-3-5-
    7-9-10-11-12-13-14-15-16-
    17-19-21-23-26-24(25)22-2
    0-18-8-6-4-2/h3-23H2,1-2H
    3;
    DWMMZQMXUWUJME-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC; O=C(OCCCC
    CCCCCCCCCCCC)CCCCCCC    		 HEXADECYL OCTANOATE
    16388 CNT
    ZINC000058638604    		 0 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-1
    2-8(10(14)15)5-6-2-3-9(13
    )7(11)4-6/h2-4,8,12-13H,5
    H2,1H3,(H,14,15)/t8-/m0/s
    1;
    OSKAMZCUXJHCPJ-QMMMGPOBSA-N    		 CNC(Cc1ccc(c(c1)Cl)O)C(=O)O; CN[C@@H](Cc
    1ccc(O)c(Cl)c1)C(O)=O; CN[C@@H](Cc1ccc(c
    (c1)Cl)O)C(=O)O; Clc1cc(ccc1O)CC(C(=O)O)
    NC; CN[CH](Cc1ccc(O)c(Cl)c1)C(O)=O    		 N-METHYL-META-CHLORO-TYROSINE;
    N-METHYL-3-CHLORO-TYROSINE
    16389 CNU
    CHEMBL1164065
    ZINC000049802347    		 12 C10 H12 N3 O9 P InChI=1S/C10H12N3O9P/c11-
    1-4-2-13(10(17)12-8(4)16)
    9-7(15)6(14)5(22-9)3-21-2
    3(18,19)20/h2,5-7,9,14-15
    H,3H2,(H,12,16,17)(H2,18,
    19,20)/t5-,6-,7-,9-/m1/s1;
    BUHKUGLYORHFNN-JXOAFFINSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)N2C=C(C#N)C(=O)NC2=O; C1=C(C(=O)NC(
    =O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(O)O)O)O)C#N; N#CC=1C(=O)NC(=O)N(C=1)C2
    OC(C(O)C2O)COP(=O)(O)O; C1=C(C(=O)NC(=O)
    N1C2C(C(C(O2)COP(=O)(O)O)O)O)C#N; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C#
    N)C(=O)NC2=O    		 5-CYANO-URIDINE-5'-MONOPHOSPHATE;
    5-cyano-UMP;
    5-cyanouridine 5'-(dihydrogen phosphate)
    16390 CNV
    CHEMBL15871
    ZINC000006072456    		 7 C3 H5 N InChI=1S/C3H5N/c1-2-3-4/h
    2H2,1H3;
    FVSKHRXBFJPNKK-UHFFFAOYSA-N    		 CCC#N; N#CCC propanenitrile
    16391 CNW
    CHEMBL1305980
    ZINC000000347561    		 0 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-3-
    16(4-2)10-6-5-9-7-11(13(1
    5)17)14(18)19-12(9)8-10/h
    5-8H,3-4H2,1-2H3,(H2,15,1
    7);
    IFINBKWRDJSEGA-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=C(C(N)=O)C(=O)Oc2c1; CCN(
    CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N    		 7-diethylamino-2-oxo-chromene-3-carboxamide
    16392 CNX
    CHEMBL1231869
    ZINC000001577185    		 4 C7 H13 N InChI=1S/C7H13N/c1-2-3-4-
    5-6-7-8/h2-6H2,1H3;
    SDAXRHHPNYTELL-UHFFFAOYSA-N    		 N#CCCCCCC; CCCCCCC#N heptanenitrile;
    1-cyanohexane
    16393 CNY
    ZINC000098208752    		 0 C23 H44 N6 O12 InChI=1S/C23H44N6O12/c24-
    2-7-13(31)15(33)10(28)21(
    36-7)40-19-9-4-29-11-16(3
    4)14(32)8(3-25)37-22(11)3
    9-18-6(27)1-5(26)12(30)20
    (18)41-23(38-9)17(19)35/h
    5-23,29-35H,1-4,24-28H2/t
    5-,6+,7+,8-,9-,10-,11-,12
    +,13-,14-,15-,16-,17-,18-
    ,19-,20-,21-,22-,23+/m1/s
    1;
    DXIORKRGAWCDSD-LSWIJEOBSA-N    		 C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C
    @@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O
    )NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C
    @@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)
    O)N)O)N; C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)
    O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O
    )O)N)O)N; NC[CH]1O[CH](O[CH]2[CH](O)[CH]
    3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH
    ]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[C
    H](N)[CH](O)[CH]1O; O1C(CN)C(O)C(O)C2NCC
    5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(C
    N)C(O)C(O)C4N; NC[C@@H]1O[C@H](O[C@H]2[C
    @@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[
    C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](
    N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@
    @H](O)[C@@H]1O    		 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE;
    CYCLIC NEOMYCIN
    16394 CNZ 3 C24 H28 N3 O7 S InChI=1S/C24H27N3O7S/c25-
    18(24(33)34)10-11-21(29)2
    7-19(23(32)26-12-22(30)31
    )13-35-14-20(28)17-8-6-16
    (7-9-17)15-4-2-1-3-5-15/h
    1-9,18-19H,10-14,25H2,(H,
    26,32)(H,27,29)(H,30,31)(
    H,33,34)/p+1/t18-,19-/m0/
    s1;
    JIZFTRGOFNRYSA-OALUTQOASA-O    		 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1cc
    c(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O; [NH
    3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c
    2ccccc2)C(=O)NCC(O)=O)C(O)=O; c1ccc(cc1)
    c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)
    CCC(C(=O)O)[NH3+]; c1ccc(cc1)c2ccc(cc2)C
    (=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@
    H](C(=O)O)[NH3+]    		 L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
    16395 CO
    DB14205    		 2133 Co InChI=1S/Co/q+2;
    XLJKHNWPARRRJB-UHFFFAOYSA-N    		 [Co+2]; [Co++] COBALT (II) ION
    16396 CO0
    ZINC000031333535    		 4 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-19
    -15(11-12-7-3-2-4-8-12)16
    (20)18-14-10-6-5-9-13(14)
    17(19)21/h2-11H,1H3,(H,18
    ,20)/b15-11-;
    FYVKHLSOIIPVEH-PTNGSMBKSA-N    		 CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3; CN1C
    (=Cc2ccccc2)C(=O)Nc3ccccc3C1=O; CN1/C(=C
    \c2ccccc2)/C(=O)Nc3ccccc3C1=O; CN1C(=O)c
    2ccccc2NC(=O)\C1=C\c3ccccc3    		 (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione
    16397 CO1
    CHEMBL434302    		 5 C27 H44 O2 InChI=1S/C27H44O2/c1-17(6
    -11-24-25(2,3)29-24)21-9-
    10-22-20-8-7-18-16-19(28)
    12-14-26(18,4)23(20)13-15
    -27(21,22)5/h7,17,19-24,2
    8H,6,8-16H2,1-5H3/t17-,19
    +,20+,21-,22+,23+,24+,26+
    ,27-/m1/s1;
    OSENKJZWYQXHBN-XVYZBDJZSA-N    		 CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(
    CCC(C5)O)C)C; OC4CC3=CCC5C2C(C(C(CCC1OC1
    (C)C)C)CC2)(C)CCC5C3(C)CC4; C[CH](CC[CH]
    1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)C
    C[C]5(C)[CH]4CC[C]23C; C[C@H](CC[C@@H]1O
    C1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]
    (O)CC[C@]5(C)[C@H]4CC[C@]23C; C[C@H](CC[
    C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[
    C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C    		 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL;
    24,25(S)-EPOXYCHOLESTEROL
    16398 CO2
    CHEMBL1231871
    DB09157    		 16 C O2 InChI=1S/CO2/c2-1-3;
    CURLTUGMZLYLDI-UHFFFAOYSA-N    		 C(=O)=O; O=C=O CARBON DIOXIDE
    16399 CO3
    DB14531    		 850 C O3 InChI=1S/CH2O3/c2-1(3)4/h
    (H2,2,3,4)/p-2;
    BVKZGUZCCUSVTD-UHFFFAOYSA-L    		 C(=O)([O-])[O-]; [O-]C([O-])=O CARBONATE ION
    16400 CO4
    CHEMBL50514
    DB02104
    ZINC000012501589    		 2 C19 H24 N6 O3 InChI=1S/C19H24N6O3/c1-10
    -11(8-22-18-15(10)17(20)2
    3-19(21)24-18)9-25(2)12-6
    -13(26-3)16(28-5)14(7-12)
    27-4/h6-8H,9H2,1-5H3,(H4,
    20,21,22,23,24);
    PEGMMEYCSOZKIT-UHFFFAOYSA-N    		 n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c
    (OC)c3)C; COc1cc(cc(OC)c1OC)N(C)Cc2cnc3n
    c(N)nc(N)c3c2C; Cc1c(cnc2c1c(nc(n2)N)N)C
    [N@@](C)c3cc(c(c(c3)OC)OC)OC; Cc1c(cnc2c
    1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC    		 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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