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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    20601
    G1G
    ZINC000098208917    		 1 C22 H32 N10 O18 P3 InChI=1S/C22H31N10O18P3/c
    1-30-6-32(16-10(30)18(37)
    29-22(24)27-16)19-13(35)1
    1(33)7(47-19)3-45-51(38,3
    9)49-53(42,43)50-52(40,41
    )46-4-8-12(34)14(44-2)20(
    48-8)31-5-25-9-15(31)26-2
    1(23)28-17(9)36/h5-8,11-1
    4,19-20,33-35H,3-4H2,1-2H
    3,(H8-,23,24,26,27,28,29,
    36,37,38,39,40,41,42,43)/
    p+1/t7-,8-,11-,12-,13-,14
    -,19-,20-/m1/s1;
    CUWKXCJRSKNYSN-XPWFQUROSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5N=C(NC6=O)N)OC)O)O)O; Cn1c[n+](c2
    c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)
    (O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6
    c5N=C(NC6=O)N)OC)O)O)O; CO[C@@H]1[C@H](O
    )[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n
    +]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C
    (=O)NC(=Nc56)N; CO[CH]1[CH](O)[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc3
    4)N)O[CH]1n5cnc6C(=O)NC(=Nc56)N; O=C1NC(
    =Nc2c1n(c[n+]2C3OC(C(O)C3O)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=
    O)C(OC)C6O)C)N    		 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE
    20602
    G1H    		 2 C16 H16 F3 N3 O4 InChI=1S/C16H16F3N3O4/c1-
    8-4-3-5-9(2)21(8)15-20-14
    (23)11-6-10(16(17,18)19)7
    -12(22(24)25)13(11)26-15/
    h6-9H,3-5H2,1-2H3/t8-,9+;
    AFGNZAKVTALLAQ-DTORHVGOSA-N    		 C[C@@H]1CCC[C@@H](N1C2=NC(=O)c3cc(cc(c3O
    2)[N+](=O)[O-])C(F)(F)F)C; CC1CCCC(N1C2=
    NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F
    )C; C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c
    3O2)[N+]([O-])=O)C(F)(F)F; C[C@H]1CCC[C@
    @H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])
    =O)C(F)(F)F    		 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
    20603
    G1I    		 79 C11 H15 N O3 InChI=1S/C11H15NO3/c1-12-
    8-4-2-7-6(10(8)14)3-5-9(1
    3)11(7)15/h3,5,8,10,12-15
    H,2,4H2,1H3/t8-,10-/m1/s1;
    VJBMHARWYAGTQQ-PSASIEDQSA-N    		 CNC1CCc2c(ccc(c2O)O)C1O; CN[C@@H]1CCc2c(
    O)c(O)ccc2[C@H]1O; CN[CH]1CCc2c(O)c(O)cc
    c2[CH]1O; CN[C@@H]1CCc2c(ccc(c2O)O)[C@H]
    1O    		 (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
    20604
    G1J    		 1 C29 H35 N3 O3 S InChI=1S/C29H35N3O3S/c1-2
    9(2,3)35-28(34)32-25(17-2
    2-11-6-4-7-12-22)21-36-26
    (18-23-13-8-5-9-14-23)27(
    33)31-20-24-15-10-16-30-1
    9-24/h4-16,19,25-26H,17-1
    8,20-21H2,1-3H3,(H,31,33)
    (H,32,34)/t25-,26+/m1/s1;
    DPUYQVBTNSUNNA-FTJBHMTQSA-N    		 C(Cc1ccccc1)(C(=O)NCc2cnccc2)SCC(Cc3cccc
    c3)NC(=O)OC(C)(C)C; CC(C)(C)OC(=O)NC(Cc1
    ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3; CC
    (C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)
    NCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@
    @H](CS[C@@H](Cc1ccccc1)C(=O)NCc2cccnc2)C
    c3ccccc3; CC(C)(C)OC(=O)N[C@H](Cc1ccccc1
    )CS[C@@H](Cc2ccccc2)C(=O)NCc3cccnc3    		 tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    20605
    G1K    		 1 C17 H17 N3 O6 InChI=1S/C17H17N3O6/c21-1
    2(9-26-10-5-2-1-3-6-10)20
    -8-4-7-11(20)15-18-13(17(
    24)25)14(22)16(23)19-15/h
    1-3,5-6,11,22H,4,7-9H2,(H
    ,24,25)(H,18,19,23)/t11-/
    m0/s1;
    IRLMJLDUWBLXBT-NSHDSACASA-N    		 c1ccc(cc1)OCC(=O)N2CCC[C@H]2C3=NC(=C(C(=
    O)N3)O)C(=O)O; c1ccc(cc1)OCC(=O)N2CCCC2C
    3=NC(=C(C(=O)N3)O)C(=O)O; C3(NC(C2N(C(CO
    c1ccccc1)=O)CCC2)=NC(=C3O)C(O)=O)=O; OC(
    =O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc
    3ccccc3; OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]
    2CCCN2C(=O)COc3ccccc3    		 5-hydroxy-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxylic acid;
    SRI-29680
    20606
    G1L
    CHEMBL463588
    DB07805
    ZINC000003104468    		 2 C12 H13 Cl F3 N O InChI=1S/C12H13ClF3NO/c1-
    11(2,7-13)10(18)17-9-5-3-
    8(4-6-9)12(14,15)16/h3-6H
    ,7H2,1-2H3,(H,17,18);
    QCQZFHOGRCQNIH-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(NC(=O)C(C)(C)CCl)cc1; CC(C
    )(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F    		 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
    20607
    G1M
    ZINC000058660833    		 1 C12 H20 N5 O12 P3 InChI=1S/C12H20N5O12P3/c1
    -5(30(20,21)22)31(23,24)2
    9-32(25,26)27-3-7-6(18)2-
    8(28-7)17-4-14-9-10(17)15
    -12(13)16-11(9)19/h4-8,18
    H,2-3H2,1H3,(H,23,24)(H,2
    5,26)(H2,20,21,22)(H3,13,
    15,16,19)/t5-,6+,7-,8-/m1
    /s1;
    KAYWITWNVLLSPS-ULAWRXDQSA-N    		 C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)
    N; O=P(O)(O)C(C)P(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c2N=C(N)NC1=O)CC3O; CC(P(=O)(O)O)P
    (=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(
    NC3=O)N)O; C[C@H]([P](O)(O)=O)[P](O)(=O)
    O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cn
    c3C(=O)NC(=Nc23)N; C[C@@H]([P@](=O)(O)O[
    P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cn
    c3c2N=C(NC3=O)N)O)P(=O)(O)O    		 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine
    20608
    G1N
    CHEMBL4536585    		 1 C9 H7 N3 O4 S2 InChI=1S/C9H7N3O4S2/c13-9
    (14)7-8(17-5-11-7)12-18(1
    5,16)6-2-1-3-10-4-6/h1-5,
    12H,(H,13,14);
    OLGRJQGVXXCIMN-UHFFFAOYSA-N    		 c1cc(cnc1)S(=O)(=O)Nc2c(ncs2)C(=O)O; OC(
    =O)c1ncsc1N[S](=O)(=O)c2cccnc2    		 5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
    20609
    G1O    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-6-5
    -12-10(13)7-3-2-4-8(11)9(
    6)7/h2-5H,11H2,1H3,(H,12,
    13);
    HIQZHQXXBMHINP-UHFFFAOYSA-N    		 CC1=CNC(=O)c2cccc(N)c12; O=C1c2cccc(c2C(
    =CN1)C)N; CC1=CNC(=O)c2c1c(ccc2)N    		 5-amino-4-methylisoquinolin-1(2H)-one
    20610
    G1P
    DB02843
    ZINC000004073375    		 57 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6-
    /m1/s1;
    HXXFSFRBOHSIMQ-VFUOTHLCSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O=P(O)(OC1OC(C(O)C(O)C1O)CO)O; C
    ([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)O)O)O)O)O; OC[C@H]1O[C@H](O[P](O)(O
    )=O)[C@H](O)[C@@H](O)[C@@H]1O; C(C1C(C(C
    (C(O1)OP(=O)(O)O)O)O)O)O    		 1-O-phosphono-alpha-D-glucopyranose;
    ALPHA-D-GLUCOSE-1-PHOSPHATE;
    1-O-phosphono-alpha-D-glucose;
    1-O-phosphono-D-glucose;
    1-O-phosphono-glucose
    20611
    G1R
    ZINC000058638482    		 3 C15 H23 N5 O15 P2 InChI=1S/C15H23N5O15P2/c1
    6-15-18-11-6(12(25)19-15)
    17-3-20(11)13-9(23)7(21)4
    (33-13)1-31-36(27,28)35-3
    7(29,30)32-2-5-8(22)10(24
    )14(26)34-5/h3-5,7-10,13-
    14,21-24,26H,1-2H2,(H,27,
    28)(H,29,30)(H3,16,18,19,
    25)/t4-,5-,7+,8-,9-,10-,1
    3-,14+/m1/s1;
    JSQOXYZOPSTQIZ-NQRHNBEYSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    CC4C(C(C(O4)O)O)O)O)O)N=C(NC2=O)N; NC1=N
    c2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)
    (=O)O[P@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O
    )[C@@H]4O)[C@H](O)[C@H]3O; O=C4NC(=Nc1c4
    ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC3
    OC(O)C(O)C3O)N; c1nc2c(n1[C@H]3[C@@H]([C
    @H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O
    C[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N
    =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[
    CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](
    O)[CH](O)[CH]4O)[CH](O)[CH]3O    		 [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    GUANOSINE DIPHOSPHORIBOSE
    20612
    G1S
    CHEMBL5072532    		 2 C26 H33 N6 O7 P InChI=1S/C26H33N6O7P/c1-5
    -36-40(35,37-6-2)17-32-11
    -8-23(30-32)29-25(33)19-1
    2-20(38-18(3)4)14-21(13-1
    9)39-24-16-27-22(15-28-24
    )26(34)31-9-7-10-31/h8,11
    -16,18H,5-7,9-10,17H2,1-4
    H3,(H,29,30,33);
    OYUDYQMFVRHPIY-UHFFFAOYSA-N    		 CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(O
    c3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC; CCOP(=O
    )(Cn1ccc(n1)NC(=O)c2cc(cc(c2)OC(C)C)Oc3c
    nc(cn3)C(=O)N4CCC4)OCC; O=C(N1CCC1)c1ncc
    (nc1)Oc1cc(cc(OC(C)C)c1)C(=O)Nc1ccn(CP(=
    O)(OCC)OCC)n1    		 diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
    20613
    G1T    		 4 C14 H14 F3 N3 O2 S InChI=1S/C14H14F3N3O2S/c1
    5-14(16,17)8-6-9-11(10(7-
    8)19-22)23-13(18-12(9)21)
    20-4-2-1-3-5-20/h6-7,19,2
    2H,1-5H2;
    NFTFZGDVDRYPDT-UHFFFAOYSA-N    		 ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)
    F; c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(
    F)(F)F    		 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
    20614
    G1U
    CHEMBL5206608    		 1 C18 H26 N4 O S InChI=1S/C18H26N4OS/c1-4-
    14-17(12(3)23)11(2)20-18(
    14)15-10-24-16(21-15)9-22
    -7-5-13(19)6-8-22/h10,13,
    20H,4-9,19H2,1-3H3;
    XYCAHFXOGWMTBZ-UHFFFAOYSA-N    		 CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(
    =O)C; CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CC
    C(N)CC3)n2    		 1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
    20615
    G1W
    CHEMBL2204111
    ZINC000095557905    		 1 C26 H22 F N O6 S InChI=1S/C26H22FNO6S/c1-3
    4-26(31)24-22(15-17-7-10-
    20(11-8-17)35(32,33)14-13
    -29)25(30)21-12-9-18(27)1
    6-23(21)28(24)19-5-3-2-4-
    6-19/h2-12,16,29H,13-15H2
    ,1H3;
    RWVFVOHUWIBKDI-UHFFFAOYSA-N    		 COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(
    =O)c3ccc(F)cc3N1c4ccccc4; O=S(=O)(c1ccc(
    cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c
    4ccccc4)CCO; COC(=O)C1=C(C(=O)c2ccc(cc2N
    1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO    		 methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
    20616
    G1X
    CHEMBL4804065    		 0 C9 H9 N O4 InChI=1S/C9H9NO4/c10-6(9(
    13)14)3-5-1-2-7(11)8(12)4
    -5/h1-2,4,6H,3,10H2,(H,13
    ,14)/t6-/m0/s1;
    AHMIDUVKSGCHAU-LURJTMIESA-N    		 C1=CC(=O)C(=O)C=C1CC(C(=O)O)N; N[CH](CC1
    =CC(=O)C(=O)C=C1)C(O)=O; C1=CC(=O)C(=O)C
    =C1C[C@@H](C(=O)O)N; N[C@@H](CC1=CC(=O)C
    (=O)C=C1)C(O)=O    		 (2S)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid;
    L-dopaquinone
    20617
    G1Y
    CHEMBL4277278    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c24-20
    (16-7-2-1-3-8-16)21-13-15
    -6-4-9-17(12-15)18-14-23-
    11-5-10-19(23)22-18/h1-4,
    6-9,12,14H,5,10-11,13H2,(
    H,21,24);
    OHOWMSISBAWFED-UHFFFAOYSA-N    		 O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4;
    O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4;
    c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC
    4    		 N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide
    20618
    G1Z    		 0 C14 H14 F3 N3 O2 S InChI=1S/C14H14F3N3O2S/c1
    5-14(16,17)8-6-9-11(10(7-
    8)19-22)23-13(18-12(9)21)
    20-4-2-1-3-5-20/h6-7,19,2
    2H,1-5H2;
    NFTFZGDVDRYPDT-UHFFFAOYSA-N    		 ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)
    F; c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(
    F)(F)F    		 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
    20619
    G20
    CHEMBL300461
    DB03503
    ZINC000006380100    		 2 C14 H23 N5 O5 InChI=1S/C14H23N5O5/c1-4-
    5-19(3)12(21)11-10(17-7(2
    )20)8(18-14(15)16)6-9(24-
    11)13(22)23/h6,8,10-11H,4
    -5H2,1-3H3,(H,17,20)(H,22
    ,23)(H4,15,16,18)/t8-,10+
    ,11+/m0/s1;
    QPJWMZVTNXFTKV-JMJZKYOTSA-N    		 O=C(O)C=1OC(C(=O)N(CCC)C)C(NC(=O)C)C(NC(
    =[N@H])N)C=1; CCCN(C)C(=O)[C@@H]1OC(=C[C
    @H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O; [H]N=C
    (N)NC1C=C(OC(C1NC(=O)C)C(=O)N(C)CCC)C(=O
    )O; CCCN(C)C(=O)[CH]1OC(=C[CH](NC(N)=N)[
    CH]1NC(C)=O)C(O)=O; [H]/N=C(/N)\N[C@H]1C
    =C(O[C@H]([C@@H]1NC(=O)C)C(=O)N(C)CCC)C(
    =O)O    		 5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
    4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
    20620
    G21
    ZINC000033821309    		 0 C20 H29 N3 O5 InChI=1S/C20H29N3O5/c1-3-
    10-23(11-9-14-7-5-4-6-8-1
    4)19(25)18-17(22-13(2)24)
    15(21)12-16(28-18)20(26)2
    7/h4-8,15-18H,3,9-12,21H2
    ,1-2H3,(H,22,24)(H,26,27)
    /t15-,16+,17+,18+/m0/s1;
    HFHYYLGLPNXPCS-BSDSXHPESA-N    		 CCCN(CCc1ccccc1)C(=O)[C@@H]2O[C@H](C[C@H
    ](N)[C@H]2NC(C)=O)C(O)=O; CCCN(CCc1ccccc
    1)C(=O)[CH]2O[CH](C[CH](N)[CH]2NC(C)=O)C
    (O)=O; O=C(O)C2OC(C(=O)N(CCc1ccccc1)CCC)
    C(NC(=O)C)C(N)C2; CCCN(CCc1ccccc1)C(=O)C
    2C(C(CC(O2)C(=O)O)N)NC(=O)C; CCCN(CCc1cc
    ccc1)C(=O)[C@H]2[C@@H]([C@H](CC(O2)C(=O)
    O)N)NC(=O)C    		 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
    20621
    G23
    DB07806
    ZINC000003809861    		 2 C23 H27 N3 O4 S InChI=1S/C23H27N3O4S/c1-2
    3(2)19(22(29)30)26-21(31-
    23)18(20(28)24-14-16-11-7
    -4-8-12-16)25-17(27)13-15
    -9-5-3-6-10-15/h3-12,18-1
    9,21,26H,13-14H2,1-2H3,(H
    ,24,28)(H,25,27)(H,29,30)
    /t18-,19+,21-/m1/s1;
    UDMBRVGTYILYDX-SVFBPWRDSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccc
    cc2)NC(=O)Cc3ccccc3)C(=O)O)C; O=C(NC(C(=
    O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3cc
    ccc3; CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=
    O)Cc2ccccc2)C(=O)NCc3ccccc3; CC1(C(NC(S1
    )C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)
    O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N
    C(=O)Cc2ccccc2)C(=O)NCc3ccccc3    		 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
    GR123976
    20622
    G24
    DB03788    		 5 C24 H24 O4 InChI=1S/C24H24O4/c1-16-1
    0-21(28-15-24(26)27)11-17
    (2)22(16)14-19-8-9-23(25)
    20(13-19)12-18-6-4-3-5-7-
    18/h3-11,13,25H,12,14-15H
    2,1-2H3,(H,26,27);
    JYHIGYLGYNCMGI-UHFFFAOYSA-N    		 Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3cccc
    c3)c2; O=C(O)COc1cc(c(c(c1)C)Cc2ccc(O)c(
    c2)Cc3ccccc3)C; Cc1cc(cc(c1Cc2ccc(c(c2)C
    c3ccccc3)O)C)OCC(=O)O    		 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID;
    GC-24
    20623
    G25    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    RQFCJASXJCIDSX-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-MONOPHOSPHATE
    20624
    G26
    CHEMBL318814
    ZINC000036139649    		 4 C32 H38 N4 O4 S InChI=1S/C32H38N4O4S/c1-3
    2(2)28(30(40)34-25(21-37)
    18-22-12-6-3-7-13-22)36-3
    1(41-32)27(29(39)33-20-24
    -16-10-5-11-17-24)35-26(3
    8)19-23-14-8-4-9-15-23/h3
    -17,25,27-28,31,36-37H,18
    -21H2,1-2H3,(H,33,39)(H,3
    4,40)(H,35,38)/t25-,27-,2
    8+,31-/m1/s1;
    USQYZVYUUXQZHL-IIHCQYLKSA-N    		 CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3c
    cccc3)C(=O)NC(Cc4ccccc4)CO)C; CC1([C@@H]
    (N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)
    Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)CO)C; CC
    1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2cc
    ccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4cccc
    c4; O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=
    O)NC(Cc3ccccc3)CO)(C)C)Cc4ccccc4; CC1(C)
    S[CH](N[CH]1C(=O)N[CH](CO)Cc2ccccc2)[CH]
    (NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4    		 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE;
    GR126045
    20625
    G27
    CHEMBL213661
    DB07807
    ZINC000024805808    		 2 C15 H23 N O3 InChI=1S/C15H23NO3/c17-11
    -13-9-16(10-14(18)15(13)1
    9)8-4-7-12-5-2-1-3-6-12/h
    1-3,5-6,13-15,17-19H,4,7-
    11H2/t13-,14-,15-/m1/s1;
    NKARZGURZMIRMA-RBSFLKMASA-N    		 c1ccc(cc1)CCC[N@@]2C[C@@H]([C@H]([C@@H](
    C2)O)O)CO; OCC2CN(CCCc1ccccc1)CC(O)C2O;
    OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1
    O; c1ccc(cc1)CCCN2CC(C(C(C2)O)O)CO; OC[C
    H]1CN(CCCc2ccccc2)C[CH](O)[CH]1O    		 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL
    20626
    G28
    CHEMBL317645
    ZINC000006381741    		 2 C13 H21 N3 O5 InChI=1S/C13H21N3O5/c1-4-
    16(5-2)12(18)11-10(15-7(3
    )17)8(14)6-9(21-11)13(19)
    20/h6,8,10-11H,4-5,14H2,1
    -3H3,(H,15,17)(H,19,20)/t
    8-,10+,11+/m0/s1;
    YQUCNOUQEZHVSC-JMJZKYOTSA-N    		 CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=
    O)C(O)=O; CCN(CC)C(=O)[C@@H]1OC(=C[C@H](
    N)[C@H]1NC(C)=O)C(O)=O; C(O)(=O)C1=CC(C(
    NC(=O)C)C(O1)C(=O)N(CC)CC)N; CCN(CC)C(=O
    )C1C(C(C=C(O1)C(=O)O)N)NC(=O)C; CCN(CC)C
    (=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)N
    C(=O)C    		 5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
    5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
    20627
    G29
    CHEMBL2179109
    ZINC000095576292    		 1 C23 H28 O3 InChI=1S/C23H28O3/c1-4-5-
    12-26-20-14-16-17-6-7-21(
    25)23(17,3)11-9-18(16)22(
    2)10-8-15(24)13-19(20)22/
    h8,10,13,16-18,20H,6-7,9,
    11-12,14H2,1-3H3/t16-,17-
    ,18-,20+,22+,23-/m0/s1;
    GNDYBZKXORBCFO-KVAKACLVSA-N    		 CC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[C
    H]2[C]4(C)C=CC(=O)C=C14; CC#CCO[C@@H]1C[
    C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4
    (C1=CC(=O)C=C4)C)C; CC#CCOC1CC2C3CCC(=O)
    C3(CCC2C4(C1=CC(=O)C=C4)C)C; O=C4C3(CCC2
    C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C; CC
    #CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C
    )CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14    		 (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
    20628
    G2A
    ZINC000032840827    		 1 C23 H46 O4 InChI=1S/C23H46O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-23(26)27
    -22(20-24)21-25/h22,24-25
    H,2-21H2,1H3;
    KECCPKLXQUOWMI-UHFFFAOYSA-N    		 O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCCCC(=O)OC(CO)CO    		 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate
    20629
    G2B    		 0 C5 H13 N3 O2 InChI=1S/C5H13N3O2/c1-3(9
    )4(6)2-8-5(7)10/h3-4,9H,2
    ,6H2,1H3,(H3,7,8,10)/t3-,
    4+/m0/s1;
    DMDDGYOTJFLDRR-IUYQGCFVSA-N    		 C[CH](O)[CH](N)CNC(N)=O; CC(C(CNC(=O)N)N
    )O; C[C@@H]([C@@H](CNC(=O)N)N)O; C[C@H](
    O)[C@H](N)CNC(N)=O    		 1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea
    20630
    G2C
    ZINC000058639165    		 1 C11 H16 Cl2 N5 O12 P3 InChI=1S/C11H16Cl2N5O12P3
    /c12-11(13,31(21,22)23)32
    (24,25)30-33(26,27)28-2-5
    -4(19)1-6(29-5)18-3-15-7-
    8(18)16-10(14)17-9(7)20/h
    3-6,19H,1-2H2,(H,24,25)(H
    ,26,27)(H2,21,22,23)(H3,1
    4,16,17,20)/t4-,5+,6+/m0/
    s1;
    FJDLJIOCZHPQHU-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(
    =O)(O)O)(Cl)Cl)O)O)N=C(NC2=O)N; c1nc2c(n
    1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P
    @@](=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N=C(NC2=O
    )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C
    H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O
    )(O)=O)O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[
    C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(C
    l)(Cl)[P](O)(O)=O)O3; O=P(O)(O)C(Cl)(Cl)
    P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC
    1=O)CC3O    		 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
    20631
    G2D    		 2 C24 H25 N3 O2 InChI=1S/C24H25N3O2/c1-15
    -5-6-18(13-22(15)29-2)24(
    28)26-20-10-9-16-7-8-17(1
    2-19(16)20)21-14-27-11-3-
    4-23(27)25-21/h5-8,12-14,
    20H,3-4,9-11H2,1-2H3,(H,2
    6,28)/t20-/m1/s1;
    PHINNLAJTUGZSZ-HXUWFJFHSA-N    		 COc1cc(ccc1C)C(=O)N[C@@H]2CCc3ccc(cc23)c
    4cn5CCCc5n4; Cc1ccc(cc1OC)C(=O)NC2CCc3c2
    cc(cc3)c4cn5c(n4)CCC5; c5c(c(cc(C(NC4c3c
    (ccc(c2cn1c(CCC1)n2)c3)CC4)=O)c5)OC)C; C
    c1ccc(cc1OC)C(=O)N[C@@H]2CCc3c2cc(cc3)c4
    cn5c(n4)CCC5; COc1cc(ccc1C)C(=O)N[CH]2CC
    c3ccc(cc23)c4cn5CCCc5n4    		 N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide
    20632
    G2E
    ZINC000068268003    		 1 C21 H21 N O4 InChI=1S/C21H21NO4/c1-2-3
    -6-9-22-16-8-5-4-7-14(16)
    21(20(22)23)12-24-17-11-1
    9-18(10-15(17)21)25-13-26
    -19/h4-5,7-8,10-11H,2-3,6
    ,9,12-13H2,1H3/t21-/m1/s1;
    PHMRUZIIERITEP-OAQYLSRUSA-N    		 CCCCCN1c2ccccc2C3(C1=O)COc4c3cc5c(c4)OCO
    5; CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5c
    cccc15; CCCCCN1c2ccccc2[C@]3(C1=O)COc4c3
    cc5c(c4)OCO5; CCCCCN1C(=O)[C@]2(COc3cc4O
    COc4cc23)c5ccccc15    		 (7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
    20633
    G2F
    CHEMBL1086863
    DB04282
    ZINC000003809846    		 43 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3-,4-,5-
    ,6+/m1/s1;
    ZCXUVYAZINUVJD-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[CH]1O[CH](O
    )[CH](F)[CH](O)[CH]1O; C([C@@H]1[C@H]([C
    @@H]([C@H]([C@H](O1)O)F)O)O)O; OC[C@H]1O
    [C@H](O)[C@H](F)[C@@H](O)[C@@H]1O; FC1C(
    O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-alpha-D-glucopyranose;
    2-deoxy-2-fluoro-alpha-D-glucose;
    2-deoxy-2-fluoro-D-glucose;
    2-deoxy-2-fluoro-glucose
    20634
    G2G
    ZINC000103542355    		 1 C35 H39 N6 O2 InChI=1S/C35H38N6O2/c1-24
    -9-13-27(14-10-24)41-33(2
    1-32(39-41)35(2,3)4)38-34
    (42)37-31-16-15-28(29-7-5
    -6-8-30(29)31)25-11-12-26
    (36-22-25)23-40-17-19-43-
    20-18-40/h5-16,21-22H,17-
    20,23H2,1-4H3,(H2,37,38,3
    9,42)/p+1;
    AJSMPUSEUKXNDW-UHFFFAOYSA-O    		 Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=
    O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6;
    Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4
    ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C; O=
    C(Nc2[n+](c1ccc(cc1)C)nc(c2)C(C)(C)C)Nc4
    c3c(cccc3)c(cc4)c5ccc(nc5)CN6CCOCC6    		 5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4-YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO}-1H-PYRAZOL-2-IUM
    20635
    G2H
    CHEMBL1232903
    DB01779
    ZINC000003830897    		 6 C3 H9 O6 P InChI=1S/C3H9O6P/c4-1-3(2
    -5)9-10(6,7)8/h3-5H,1-2H2
    ,(H2,6,7,8);
    DHCLVCXQIBBOPH-UHFFFAOYSA-N    		 C(C(CO)OP(=O)(O)O)O; OCC(CO)O[P](O)(O)=O
    ; O=P(O)(O)OC(CO)CO    		 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE;
    GLYCEROL-2-PHOSPHATE
    20636
    G2I
    ZINC000064502333    		 4 C18 H33 N O13 InChI=1S/C18H33NO13/c20-3
    -6-1-19-2-7(23)15(6)31-18
    -14(28)12(26)16(9(5-22)30
    -18)32-17-13(27)11(25)10(
    24)8(4-21)29-17/h6-28H,1-
    5H2/t6-,7-,8-,9-,10-,11+,
    12-,13-,14-,15-,16-,17+,1
    8+/m1/s1;
    ZIMIYDWQNDRGNF-IONZOCAKSA-N    		 O(C1C(O)CNCC1CO)C3OC(C(OC2OC(CO)C(O)C(O)
    C2O)C(O)C3O)CO; OC[CH]1CNC[CH](O)[CH]1O[
    CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)
    [CH](O)[CH]3O)[CH](O)[CH]2O; C1C(C(C(CN1
    )O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O
    )O)O)O)CO; C1[C@@H]([C@H]([C@@H](CN1)O)O
    [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)CO; OC[C@H]1CNC[C@@H](O)[C@@H]1O[
    C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2
    O    		 (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;
    Cellotriose-like isofagomine;
    Cellobiosyl isofagomine
    20637
    G2J
    CHEMBL4294825    		 1 C25 H27 N3 O2 InChI=1S/C25H27N3O2/c1-30
    -22-8-3-7-21(14-22)25(29)
    28(15-18-10-11-18)16-19-5
    -2-6-20(13-19)23-17-27-12
    -4-9-24(27)26-23/h2-3,5-8
    ,13-14,17-18H,4,9-12,15-1
    6H2,1H3;
    UVWAIBUOXKRXQY-UHFFFAOYSA-N    		 COc1cccc(c1)C(=O)N(CC2CC2)Cc3cccc(c3)c4c
    n5CCCc5n4; COc1cccc(c1)C(=O)N(Cc2cccc(c2
    )c3cn4c(n3)CCC4)CC5CC5; O=C(N(CC1CC1)Cc4
    cccc(c3cn2CCCc2n3)c4)c5cccc(c5)OC    		 N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide
    20638
    G2K    		 1 C25 H25 Cl N4 O5 InChI=1S/C25H25ClN4O5/c26
    -17-9-4-5-11-19(17)35-15-
    20(31)30-14-6-10-18(30)23
    -28-21(22(32)25(34)29-23)
    24(33)27-13-12-16-7-2-1-3
    -8-16/h1-5,7-9,11,18,32H,
    6,10,12-15H2,(H,27,33)(H,
    28,29,34)/t18-/m0/s1;
    RIAIEKGLLQXVDJ-SFHVURJKSA-N    		 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCC
    N3C(=O)COc4ccccc4Cl)O; OC1=C(N=C(NC1=O)[
    CH]2CCCN2C(=O)COc3ccccc3Cl)C(=O)NCCc4ccc
    cc4; c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)
    [C@@H]3CCCN3C(=O)COc4ccccc4Cl)O; OC1=C(N
    =C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3Cl)C
    (=O)NCCc4ccccc4; C2(=O)C(O)=C(C(=O)NCCc1
    ccccc1)N=C(N2)C3CCCN3C(COc4ccccc4Cl)=O    		 2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide;
    SRI-29843
    20639
    G2L
    ZINC000058639166    		 0 C13 H20 N5 O9 P InChI=1S/C13H20N5O9P/c1-2
    4-2-3-25-9-6(4-26-28(21,2
    2)23)27-12(8(9)19)18-5-15
    -7-10(18)16-13(14)17-11(7
    )20/h5-6,8-9,12,19H,2-4H2
    ,1H3,(H2,21,22,23)(H3,14,
    16,17,20)/t6-,8-,9-,12-/m
    1/s1;
    ICKYKWCJEMPHMX-WOUKDFQISA-N    		 COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)n2cnc3C(=O)NC(=Nc23)N; COCCO[CH
    ]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3
    C(=O)NC(=Nc23)N; O=C1c2ncn(c2N=C(N)N1)C3
    OC(C(OCCOC)C3O)COP(=O)(O)O; COCCOC1C(OC(
    C1O)n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O; COC
    CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2N
    =C(NC3=O)N)COP(=O)(O)O    		 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
    20640
    G2M
    ZINC000058660837    		 1 C13 H22 N5 O12 P3 InChI=1S/C13H22N5O12P3/c1
    -13(2,31(21,22)23)32(24,2
    5)30-33(26,27)28-4-7-6(19
    )3-8(29-7)18-5-15-9-10(18
    )16-12(14)17-11(9)20/h5-8
    ,19H,3-4H2,1-2H3,(H,24,25
    )(H,26,27)(H2,21,22,23)(H
    3,14,16,17,20)/t6-,7+,8+/
    m0/s1;
    NTNZTLKYOXRXOS-XLPZGREQSA-N    		 O=P(O)(O)C(C)(C)P(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c2N=C(N)NC1=O)CC3O; CC(C)(P(=O)(O)
    O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N
    =C(NC3=O)N)O; CC(C)([P](O)(O)=O)[P](O)(=
    O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2
    cnc3C(=O)NC(=Nc23)N; CC(C)([P@](=O)(O)O[
    P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2c
    nc3c2N=C(NC3=O)N)O)P(=O)(O)O; CC(C)([P](
    O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N    		 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(1-methyl-1-phosphonoethyl)phosphoryl]oxy}phosphoryl]guanosine
    20641
    G2N
    CHEMBL1232907
    ZINC000003787618    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-3-
    24-17(23)21-13-9-12-15(16
    (18)20-13)22-14(10(2)19-1
    2)11-7-5-4-6-8-11/h4-10,1
    9H,3H2,1-2H3,(H3,18,20,21
    ,23)/t10-/m1/s1;
    XXBDOTXPQDVHIP-SNVBAGLBSA-N    		 CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3cccc
    c3; CCOC(=O)Nc1cc2c(c(n1)N)N=C([C@H](N2)
    C)c3ccccc3; CCOC(=O)Nc1cc2N[C@H](C)C(=Nc
    2c(N)n1)c3ccccc3; CCOC(=O)Nc1cc2N[CH](C)
    C(=Nc2c(N)n1)c3ccccc3; O=C(OCC)Nc2nc(c3N
    =C(c1ccccc1)C(Nc3c2)C)N    		 ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
    20642
    G2O    		 34 C55 H70 Mg N4 O5 InChI=1S/C55H71N4O5.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;
    /h13,17,22,26,28-33,37,41
    ,51H,1,14-16,18-21,23-25,
    27H2,2-12H3,(H-,56,57,58,
    59,61);/q-1;+2/p-1/b22-17
    +,34-26-;/t32-,33-,37+,41
    +,51-;/m1./s1;
    VQHOHZHNXFAELH-DMJPLALWSA-M    		 CCC1=C(C2=[N]3C1=Cc4c(c5c6n4[Mg]37N8C(=C
    C9=[N]7C(=C6[C@H](C5=O)C(=O)OC)[C@H]([C@
    @H]9C)CCC(=O)OC/C=C(/C)\CC=C[C@H](C)CCC[
    C@H](C)CCCC(C)C)C(=C(C8=C2)C=C)C)C)C; CC
    C1=C(C2=[N]3C1=Cc4c(c5c6n4[Mg]37N8C(=CC9
    =[N]7C(=C6C(C5=O)C(=O)OC)C(C9C)CCC(=O)OC
    C=C(C)CC=CC(C)CCCC(C)CCCC(C)C)C(=C(C8=C2
    )C=C)C)C)C; CCC1=C(C)C2=NC1=Cc3n4[Mg][N]
    5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c4
    7)[CH](CCC(=O)OCC=C(C)CC=C[CH](C)CCC[CH]
    (C)CCCC(C)C)[CH]6C)C(=C(C=C)C5=C2)C; CCC
    1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=CC6=NC(=C7
    [C@@H](C(=O)OC)C(=O)c(c3C)c47)[C@@H](CCC
    (=O)OC\C=C(\C)C\C=C\[C@H](C)CCC[C@H](C)C
    CCC(C)C)[C@@H]6C)C(=C(C=C)C5=C2)C    		 Chlorophyll A ester
    20643
    G2P
    CHEMBL1232908
    DB03532
    ZINC000016051609    		 221 C11 H18 N5 O13 P3 InChI=1S/C11H18N5O13P3/c1
    2-11-14-8-5(9(19)15-11)13
    -2-16(8)10-7(18)6(17)4(28
    -10)1-27-30(20,21)3-31(22
    ,23)29-32(24,25)26/h2,4,6
    -7,10,17-18H,1,3H2,(H,20,
    21)(H,22,23)(H2,24,25,26)
    (H3,12,14,15,19)/t4-,6-,7
    -,10-/m1/s1;
    GXTIEXDFEKYVGY-KQYNXXCUSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(
    =O)(O)O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@]
    (O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P
    @](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O)O)N=C
    (NC2=O)N; O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC
    3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; NC1=Nc2
    n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P
    ](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
    20644
    G2Q
    ZINC000098208918    		 6 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-15-18-12-8(13(25)19-15)
    17-4-20(12)14-11(24)10(23
    )7(33-14)3-32-36(28,29)34
    -35(26,27)31-2-6-9(22)5(2
    1)1-30-6/h4-7,9-11,14,21-
    24H,1-3H2,(H,26,27)(H,28,
    29)(H3,16,18,19,25)/t5-,6
    +,7+,9-,10+,11+,14+/m0/s1;
    NOLLEWZDVQOFJY-ZVIMGNLFSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CO
    4)O)O)O)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn([
    C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C
    @H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)
    c2N1; O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4
    OC(n2cnc3c2NC(=NC3=O)N)C(O)C4O; c1nc2c(n
    1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C
    O4)O)O)O)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn(
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]
    4OC[CH](O)[CH]4O)[CH](O)[CH]3O)c2N1    		 GUANOSINE DIPHOSPHATE RIBOSE
    20645
    G2R
    ZINC000058638541    		 1 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-15-18-12-8(13(25)19-15)
    17-4-20(12)14-11(24)10(23
    )7(33-14)3-32-36(28,29)34
    -35(26,27)31-2-6-9(22)5(2
    1)1-30-6/h4-7,9-11,14,21-
    24H,1-3H2,(H,26,27)(H,28,
    29)(H3,16,18,19,25)/t5-,6
    +,7+,9-,10-,11+,14+/m0/s1;
    NOLLEWZDVQOFJY-DCLLCRAESA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO[
    P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C
    @H](CO4)O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cn
    c2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[
    P@@](O)(=O)O[P@](O)(=O)OC[C@H]4OC[C@H](O
    )[C@@H]4O)[C@H](O)[C@H]3O; c1nc2c(n1C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)
    O)O)O)N=C(NC2=O)N; O=P(O)(OCC1OCC(O)C1O)
    OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)
    C4O    		 [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
    20646
    G2S    		 0 C10 H14 N5 O5 P S2 InChI=1S/C10H14N5O5PS2/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(20-6)2
    -19-21(18,22)23/h3-6,16H,
    1-2H2,(H2,18,22,23)(H3,11
    ,13,14,17)/t4-,5+,6+/m0/s
    1;
    UTBRJOFAELGXIG-KVQBGUIXSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@
    H](CO[P@@](O)(S)=S)O3; c1nc2c(n1[C@H]3C[
    C@@H]([C@H](O3)CO[P@@](=S)(O)S)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)
    [CH](CO[P](O)(S)=S)O3; O=C1c2ncn(c2N=C(N
    )N1)C3OC(C(O)C3)COP(=S)(O)S; c1nc2c(n1C3
    CC(C(O3)COP(=S)(O)S)O)N=C(NC2=O)N    		 GUANOSINE-5'-DITHIOPHOSPHORATE
    20647
    G2T
    CHEMBL5091943    		 2 C26 H33 N2 O9 P S2 InChI=1S/C26H33N2O9PS2/c1
    -6-34-38(30,35-7-2)16-20-
    17-39-26(27-20)28-25(29)1
    9-12-22(36-18(3)15-33-4)1
    4-23(13-19)37-21-8-10-24(
    11-9-21)40(5,31)32/h8-14,
    17-18H,6-7,15-16H2,1-5H3,
    (H,27,28,29)/t18-/m0/s1;
    OQUMCVQSAWPKMT-SFHVURJKSA-N    		 CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[CH](C)COC
    )cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC; O
    =C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(
    cc2)S(C)(=O)=O)cc(OC(C)COC)c1; CCOP(=O)(
    Cc1csc(n1)NC(=O)c2cc(cc(c2)OC(C)COC)Oc3c
    cc(cc3)S(=O)(=O)C)OCC; CCOP(=O)(Cc1csc(n
    1)NC(=O)c2cc(cc(c2)O[C@@H](C)COC)Oc3ccc(
    cc3)S(=O)(=O)C)OCC; CCO[P](=O)(Cc1csc(NC
    (=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)[S]
    (C)(=O)=O)c2)n1)OCC    		 diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate
    20648
    G2U
    CHEMBL5183618
    ZINC000058191615    		 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c1-7
    -13(9(3)20)8(2)17-14(7)10
    -6-23-11(18-10)5-19-12(21
    )4-16-15(19)22/h6,17H,4-5
    H2,1-3H3,(H,16,22);
    XGIZTMPAAINKGM-UHFFFAOYSA-N    		 CC(=O)c1c(C)[nH]c(c1C)c2csc(CN3C(=O)CNC3
    =O)n2; Cc1c(c([nH]c1c2csc(n2)CN3C(=O)CNC
    3=O)C)C(=O)C    		 3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione
    20649
    G2V
    CHEMBL4281112    		 2 C15 H17 N3 InChI=1S/C15H17N3/c1-17-8
    -6-12-9-11(4-5-14(12)17)1
    3-10-18-7-2-3-15(18)16-13
    /h4-5,9-10H,2-3,6-8H2,1H3;
    GANOSYHSDIPGSR-UHFFFAOYSA-N    		 CN1CCc2c1ccc(c2)c3cn4c(n3)CCC4; CN1CCc2c
    c(ccc12)c3cn4CCCc4n3; C1CN(c2c1cc(cc2)c4
    cn3c(CCC3)n4)C    		 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline;
    5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole
    20650
    G2W
    CHEMBL3944666
    ZINC000072316400    		 1 C22 H22 F N5 O2 InChI=1S/C22H22FN5O2/c1-1
    4-10-16(23)6-7-19(14)30-1
    8-12-28(13-18)20-8-9-25-2
    2(27-20)26-17-5-3-4-15(11
    -17)21(29)24-2/h3-11,18H,
    12-13H2,1-2H3,(H,24,29)(H
    ,25,26,27);
    MFAKJGXMORSMIX-UHFFFAOYSA-N    		 Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)
    C(=O)NC)F; CNC(=O)c1cccc(Nc2nccc(n2)N3CC
    (C3)Oc4ccc(F)cc4C)c1    		 3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
    20651
    G2X
    CHEMBL1182714
    DB12533
    ZINC000013981125    		 6 C18 H18 Cl F5 N6 O InChI=1S/C18H18ClF5N6O/c1
    -9(18(22,23)24)28-16-14(1
    5(19)29-17-26-8-27-30(16)
    17)13-11(20)6-10(7-12(13)
    21)31-5-3-4-25-2/h6-9,25,
    28H,3-5H2,1-2H3/t9-/m0/s1;
    ZUZPCOQWSYNWLU-VIFPVBQESA-N    		 CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N
    [CH](C)C(F)(F)F; CNCCCOc1cc(F)c(c(F)c1)c
    2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F; CC(C
    (F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)
    OCCCNC)F; C[C@@H](C(F)(F)F)Nc1c(c(nc2n1n
    cn2)Cl)c3c(cc(cc3F)OCCCNC)F    		 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    20652
    G2Y    		 0 C12 H19 Cl3 O8 InChI=1S/C12H19Cl3O8/c13-
    1-4-7(17)10(20)12(3-14,22
    -4)23-11-9(19)8(18)6(15)5
    (2-16)21-11/h4-11,16-20H,
    1-3H2/t4-,5+,6-,7+,8-,9+,
    10-,11-,12-/m0/s1;
    BAQAVOSOZGMPRM-RGUBMTAVSA-N    		 OC[C@H]1O[C@@H](O[C@]2(CCl)O[C@@H](CCl)[
    C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1
    Cl; C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)
    CCl)O)O)Cl)O; OC[CH]1O[CH](O[C]2(CCl)O[C
    H](CCl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1
    Cl; C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](
    O1)O[C@]2([C@H]([C@@H]([C@@H](O2)CCl)O)O
    )CCl)O)O)Cl)O; C2(C(C(O)C(OC1(OC(C(O)C1O
    )CCl)CCl)OC2CO)O)Cl    		 1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
    20653
    G2Z    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-3(5
    )2-6-4(7)8/h3,6H,2,5H2,1H
    3,(H,7,8)/t3-/m0/s1;
    RHDKRUOESWZLQS-VKHMYHEASA-N    		 CC(CNC(=O)O)N; C[C@@H](CNC(=O)O)N; C[CH]
    (N)CNC(O)=O; C[C@H](N)CNC(O)=O    		 [(2~{S})-2-azanylpropyl]carbamic acid
    20654
    G30
    CHEMBL1213403
    DB07808
    ZINC000004105014    		 2 C11 H9 F2 N O3 InChI=1S/C11H9F2NO3/c12-5
    -1-2-8(13)9(3-5)14-10(15)
    6-4-7(6)11(16)17/h1-3,6-7
    H,4H2,(H,14,15)(H,16,17)/
    t6-,7+/m1/s1;
    QTWGHTBKFVANGX-RQJHMYQMSA-N    		 c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F; OC(=O)[
    C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F; O=C(Nc1c
    c(F)ccc1F)C2C(C(=O)O)C2; OC(=O)[CH]1C[CH
    ]1C(=O)Nc2cc(F)ccc2F; c1cc(c(cc1F)NC(=O)
    [C@@H]2C[C@@H]2C(=O)O)F    		 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
    20655
    G31
    ZINC000058638394    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-5
    -2-7(22-6(5)3-21-23(18,19
    )20)16-4-13-8-9(16)14-11(
    12)15-10(8)17/h4-7H,2-3H2
    ,1H3,(H2,18,19,20)(H3,12,
    14,15,17)/t5-,6+,7+/m0/s1;
    VFWJQBRJIASDIP-RRKCRQDMSA-N    		 C[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3C(=O)NC(=Nc23)N; C[CH]1C[CH](O[CH]1CO
    [P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N; CC1CC
    (OC1COP(=O)(O)O)n2cnc3c2N=C(NC3=O)N; C[C
    @H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c2
    N=C(NC3=O)N; O=C1c2ncn(c2N=C(N)N1)C3OC(C
    (C3)C)COP(=O)(O)O    		 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20656
    G32    		 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-21
    -10-8-9(14-11(12)15-10)16
    (4-13-8)7-2-5(17)6(23-7)3
    -22-24(18,19)20/h4-7,17H,
    2-3H2,1H3,(H2,12,14,15)(H
    2,18,19,20)/t5-,6+,7+/m0/
    s1/f/h18-19H,12H2;
    GFRAHVJOXXMIDI-XSXBNAMCDE    		 COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3; COc1c2c(nc(n1)N)n(cn
    2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O;
    COc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO
    [P](O)(O)=O)O3; COc1c2c(nc(n1)N)n(cn2)C3
    CC(C(O3)COP(=O)(O)O)O; O=P(O)(O)OCC3OC(n
    2cnc1c2nc(nc1OC)N)CC3O    		 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20657
    G33    		 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-4-
    13-8-9(14-11(12)15-10(8)1
    8)16(4)7-2-5(17)6(23-7)3-
    22-24(19,20)21/h5-7,17H,2
    -3H2,1H3,(H2,19,20,21)(H3
    ,12,14,15,18)/t5-,6+,7+/m
    0/s1/f/h15,19-20H,12H2;
    MKPWVGWAKMPLFJ-PTCOHVBVDG    		 Cc1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O)O)O)N=C(NC2=O)N; Cc1nc2C(=O)NC(=Nc2n1
    [C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N
    ; O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C3)COP(
    =O)(O)O)C; Cc1nc2c(n1C3CC(C(O3)COP(=O)(O
    )O)O)N=C(NC2=O)N; Cc1nc2C(=O)NC(=Nc2n1[C
    H]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N    		 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE
    20658
    G34
    CHEMBL1658
    DB01256
    ZINC000100013500    		 0 C30 H47 N O4 S InChI=1S/C30H47NO4S/c1-7-
    28(4)16-24(35-25(33)17-36
    -22-14-20-8-9-21(15-22)31
    (20)6)29(5)18(2)10-12-30(
    19(3)27(28)34)13-11-23(32
    )26(29)30/h7,18-22,24,26-
    27,34H,1,8-17H2,2-6H3/t18
    -,19+,20-,21+,22-,24-,26+
    ,27+,28-,29+,30+/m1/s1;
    STZYTFJPGGDRJD-NHUWBDDWSA-N    		 O=C1CCC52C1C(C)(C(C)CC2)C(OC(=O)CSC4CC3N
    (C)C(CC3)C4)CC(\C=C)(C)C(O)C5C; CC1CCC23
    CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CS
    C4CC5CCC(C4)N5C)C; C[CH]1CC[C]23CCC(=O)[
    CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3
    C)OC(=O)CS[CH]4C[CH]5CC[CH](C4)N5C; C[C@
    @H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H]
    (C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)C
    S[C@H]4C[C@@H]5CC[C@H](C4)N5C; C[C@@H]1C
    C[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@
    ]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@
    H]5CC[C@@H](C4)N5C)C    		 Retapamulin
    20659
    G35
    ZINC000058638395    		 0 C9 H16 N5 O8 P InChI=1S/C9H16N5O8P/c10-8
    (11)12-6-7(16)13-9(17)14(
    6)5-1-3(15)4(22-5)2-21-23
    (18,19)20/h3-6,15H,1-2H2,
    (H4,10,11,12)(H,13,16,17)
    (H2,18,19,20)/t3-,4+,5+,6
    +/m0/s1;
    IMJMAQUBWVPHQG-SLPGGIOYSA-N    		 C1C(C(OC1N2C(C(=O)NC2=O)NC(=N)N)COP(=O)(
    O)O)O; NC(=N)N[C@@H]1N([C@H]2C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; [H]/N=
    C(\N)/N[C@H]1C(=O)NC(=O)N1[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; NC(=N)N[CH]1N([C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC
    1=O    		 (5R)-5-carbamimidamido-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)imidazolidine-2,4-dione
    20660
    G36
    ZINC000038261257    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -22-11-9-10(15-12(13)16-1
    1)17(5-14-9)8-3-6(18)7(24
    -8)4-23-25(19,20)21/h5-8,
    18H,2-4H2,1H3,(H2,13,15,1
    6)(H2,19,20,21)/t6-,7+,8+
    /m0/s1;
    WXGDGPAAUVLZNL-XLPZGREQSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCC)N)CC3O
    ; CCOc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; CCOc1nc(N)nc2n(cn
    c12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3;
    CCOc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O3; CCOc1c2c(nc(n1)N)n(
    cn2)C3CC(C(O3)COP(=O)(O)O)O    		 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    20661
    G37
    CHEMBL443355
    ZINC000095614940    		 4 C42 H47 N7 O5 S InChI=1S/C42H47N7O5S/c1-4
    2(2)38(49-41(55-42)37(39(
    53)44-25-29-18-10-5-11-19
    -29)48-36(52)23-28-16-8-4
    -9-17-28)40(54)47-32(22-2
    7-14-6-3-7-15-27)33(50)24
    -35(51)43-26-34-45-30-20-
    12-13-21-31(30)46-34/h3-2
    1,32-33,37-38,41,49-50H,2
    2-26H2,1-2H3,(H,43,51)(H,
    44,53)(H,45,46)(H,47,54)(
    H,48,52)/t32-,33-,37-,38+
    ,41-/m1/s1;
    ZABIWLDXHYJWLT-QGNCIQMXSA-N    		 CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3c
    cccc3)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5[nH]
    c6ccccc6n5)O)C; CC1(C)S[C@@H](N[C@H]1C(=
    O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH
    ]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)N
    Cc6ccccc6; CC1([C@@H](N[C@H](S1)[C@@H](C
    (=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@
    H](Cc4ccccc4)[C@@H](CC(=O)NCc5[nH]c6cccc
    c6n5)O)C; CC1(C)S[CH](N[CH]1C(=O)N[CH](C
    c2ccccc2)[CH](O)CC(=O)NCc3[nH]c4ccccc4n3
    )[CH](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6; O
    =C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(
    Cc3ccccc3)C(O)CC(=O)NCc4nc5ccccc5n4)(C)C
    )Cc6ccccc6    		 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE;
    GR137615
    20662
    G38
    ZINC000058638447    		 0 C10 H15 N6 O6 P InChI=1S/C10H15N6O6P/c11-
    4-1-6(22-5(4)2-21-23(18,1
    9)20)16-3-13-7-8(16)14-10
    (12)15-9(7)17/h3-6H,1-2,1
    1H2,(H2,18,19,20)(H3,12,1
    4,15,17)/t4-,5+,6+/m0/s1;
    NXFVSUMASOHYEH-KVQBGUIXSA-N    		 N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(
    =O)NC(=Nc23)N; N[C@H]1C[C@@H](O[C@@H]1CO
    [P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)N
    )N=C(NC2=O)N; c1nc2c(n1C3CC(C(O3)COP(=O)
    (O)O)N)N=C(NC2=O)N; O=C1c2ncn(c2N=C(N)N1
    )C3OC(C(N)C3)COP(=O)(O)O    		 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20663
    G39
    CHEMBL674
    DB02600
    ZINC000003929509    		 105 C14 H24 N2 O4 InChI=1S/C14H24N2O4/c1-4-
    10(5-2)20-12-7-9(14(18)19
    )6-11(15)13(12)16-8(3)17/
    h7,10-13H,4-6,15H2,1-3H3,
    (H,16,17)(H,18,19)/t11-,1
    2+,13+/m0/s1;
    NENPYTRHICXVCS-YNEHKIRRSA-N    		 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O; CCC
    (CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)
    C(=O)O; CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H
    ]1NC(C)=O)C(O)=O; CCC(CC)O[CH]1C=C(C[CH]
    (N)[CH]1NC(C)=O)C(O)=O; O=C(O)C1=CC(OC(C
    C)CC)C(NC(=O)C)C(N)C1    		 (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
    Oseltamivir carboxylate
    20664
    G3A
    CHEMBL1232915
    ZINC000085603218    		 8 C20 H27 N10 O17 P3 InChI=1S/C20H27N10O17P3/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-12(33)10(31)6(4
    4-18)1-42-48(36,37)46-50(
    40,41)47-49(38,39)43-2-7-
    11(32)13(34)19(45-7)30-5-
    26-9-16(30)27-20(22)28-17
    (9)35/h3-7,10-13,18-19,31
    -34H,1-2H2,(H,36,37)(H,38
    ,39)(H,40,41)(H2,21,23,24
    )(H3,22,27,28,35)/t6-,7-,
    10-,11-,12-,13-,18-,19-/m
    1/s1;
    PMJUJCUPNRCBNP-INFSMZHSSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=
    C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(cnc2C(=O)N
    1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O
    )O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@
    @H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([
    C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)O[P@](
    =O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5c
    nc6c5N=C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(cnc
    2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O
    )n5cnc6c(N)ncnc56)[CH](O)[CH]3O    		 GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
    20665
    G3B
    CHEMBL1232916
    ZINC000083434058    		 1 C18 H14 N2 O3 S InChI=1S/C18H14N2O3S/c1-1
    1-19-20-18(23-11)13-5-8-1
    7-15(9-13)16(10-22-17)12-
    3-6-14(7-4-12)24(2)21/h3-
    10H,1-2H3/t24-/m0/s1;
    RCKYSTKYIVULEK-DEOSSOPVSA-N    		 Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@
    @](=O)C; Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[
    S](C)=O)c3c2; Cc1nnc(o1)c2ccc3c(c2)c(co3
    )c4ccc(cc4)S(=O)C; Cc1oc(nn1)c2ccc3occ(c
    4ccc(cc4)[S@](C)=O)c3c2; O=S(c4ccc(c1c2c
    c(ccc2oc1)c3nnc(o3)C)cc4)C    		 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
    20666
    G3C
    CHEMBL1160786
    ZINC000022116612    		 4 C16 H16 Cl N O3 InChI=1S/C16H16ClNO3/c17-
    15-11-5-6-18-8-13(9-1-3-1
    0(19)4-2-9)12(11)7-14(20)
    16(15)21/h1-4,7,13,18-21H
    ,5-6,8H2/t13-/m1/s1;
    TVURRHSHRRELCG-CYBMUJFWSA-N    		 c1cc(ccc1C2CNCCc3c2cc(c(c3Cl)O)O)O; Oc1c
    cc(cc1)[C@H]2CNCCc3c(Cl)c(O)c(O)cc23; c1
    cc(ccc1[C@H]2CNCCc3c2cc(c(c3Cl)O)O)O; Oc
    1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23    		 (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    20667
    G3D
    DB04121
    ZINC000016051736    		 14 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(28-30(18
    ,19)20)3(27-9)1-26-32(24,
    25)29-31(21,22)23/h2-3,5-
    6,9,16H,1H2,(H,24,25)(H2,
    18,19,20)(H2,21,22,23)(H3
    ,11,13,14,17)/t3-,5-,6-,9
    -/m1/s1;
    HEYSFDAMRDTCJM-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@
    @](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=
    O)[C@H]3O; c1nc2c(n1[C@H]3[C@@H]([C@@H](
    [C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)OP(=O)(
    O)O)O)N=C(NC2=O)N; O=P(O)(O)OP(=O)(O)OCC
    3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )O)OP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cn
    c2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (O)=O)[CH](O[P](O)(O)=O)[CH]3O    		 GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE
    20668
    G3E
    CHEMBL146227
    ZINC000009592675    		 4 C9 H7 N O2 InChI=1S/C9H7NO2/c11-8-5-
    6-3-1-2-4-7(6)10-9(8)12/h
    1-5,11H,(H,10,12);
    BERPCVULMUPOER-UHFFFAOYSA-N    		 c1ccc2c(c1)C=C(C(=O)N2)O; OC1=Cc2ccccc2N
    C1=O; O=C2C(O)=Cc1c(cccc1)N2    		 3-hydroxyquinolin-2(1H)-one
    20669
    G3F
    ZINC000003956760    		 20 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1H2/t2-,3+,4-,5-
    ,6-/m1/s1;
    BUMRBAMACDBPKO-AIECOIEWSA-N    		 FC1C(O)C(OC(O)C1O)CO; C([C@@H]1[C@H]([C@
    @H]([C@H]([C@@H](O1)O)O)F)O)O; OC[C@H]1O
    [C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O; OC[C
    H]1O[CH](O)[CH](O)[CH](F)[CH]1O; C(C1C(C
    (C(C(O1)O)O)F)O)O    		 3-deoxy-3-fluoro-beta-D-glucopyranose;
    3-deoxy-3-fluoro-beta-D-glucose;
    3-deoxy-3-fluoro-D-glucose;
    3-deoxy-3-fluoro-glucose
    20670
    G3G
    CHEMBL1196641
    ZINC000016052403    		 8 C30 H33 N5 O4 S2 InChI=1S/C30H33N5O4S2/c31
    -25-11-15-27(16-12-25)40(
    36,37)34(21-23-7-3-1-4-8-
    23)29-19-33-20-30(29)35(2
    2-24-9-5-2-6-10-24)41(38,
    39)28-17-13-26(32)14-18-2
    8/h1-18,29-30,33H,19-22,3
    1-32H2/t29-,30-/m0/s1;
    XDDOZTWMJWWMBF-KYJUHHDHSA-N    		 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3
    )S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5
    )N; Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C
    @H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5c
    cc(N)cc5; c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc
    3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc
    5)N; O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)
    c2ccc(N)cc2)CNC3)Cc4ccccc4)c5ccc(N)cc5;
    Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3C
    NC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc
    5    		 N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE)
    20671
    G3H
    CHEMBL1232918
    DB02263
    ZINC000003869936    		 96 C3 H7 O6 P InChI=1S/C3H7O6P/c4-1-3(5
    )2-9-10(6,7)8/h1,3,5H,2H2
    ,(H2,6,7,8)/t3-/m0/s1;
    LXJXRIRHZLFYRP-VKHMYHEASA-N    		 C([C@H](C=O)O)OP(=O)(O)O; C(C(C=O)O)OP(=
    O)(O)O; O[CH](CO[P](O)(O)=O)C=O; O=P(OCC
    (O)C=O)(O)O; O[C@H](CO[P](O)(O)=O)C=O    		 GLYCERALDEHYDE-3-PHOSPHATE
    20672
    G3I
    ZINC000098208919    		 2 C24 H43 N O18 InChI=1S/C24H43NO18/c26-3
    -7-1-25-2-8(30)19(7)41-23
    -17(36)14(33)21(10(5-28)3
    9-23)43-24-18(37)15(34)20
    (11(6-29)40-24)42-22-16(3
    5)13(32)12(31)9(4-27)38-2
    2/h7-37H,1-6H2/t7-,8-,9-,
    10-,11-,12-,13+,14-,15-,1
    6-,17-,18-,19-,20-,21-,22
    +,23+,24+/m1/s1;
    WWLNURYAWFMUKB-QPKZCLDCSA-N    		 OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH
    ](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH
    ](O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[
    CH]2O; OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H
    ]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@
    @H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[
    C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O;
    C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(
    C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)C
    O; C1[C@@H]([C@H]([C@@H](CN1)O)O[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[C@H]4[C@@
    H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)
    O)CO; O(C2C(OC(OC1C(CO)CNCC1O)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO    		 (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside;
    Cellotetraose-like isofagomine;
    Cellotriosyl isofagomine
    20673
    G3J    		 3 C21 H21 Cl N4 O InChI=1S/C21H21ClN4O/c1-1
    3-11-20(24-19-6-4-3-5-17(
    19)22)16-12-15(18-9-10-23
    -25-18)7-8-21(16)26(13)14
    (2)27/h3-10,12-13,20,24H,
    11H2,1-2H3,(H,23,25)/t13-
    ,20+/m0/s1;
    XRGFSBWBLFRFEN-RNODOKPDSA-N    		 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]
    n3)Nc4ccccc4Cl; C[CH]1C[CH](Nc2ccccc2Cl)
    c3cc(ccc3N1C(C)=O)c4cc[nH]n4; C[C@H]1C[C
    @@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[
    nH]n4; CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n
    3)Nc4ccccc4Cl; n1nccc1c3cc4C(Nc2c(cccc2)
    Cl)CC(C)N(C(C)=O)c4cc3    		 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
    20674
    G3K    		 1 C19 H20 Cl N3 O6 InChI=1S/C19H20ClN3O6/c1-
    19(2,29-11-7-5-10(20)6-8-
    11)18(28)23-9-3-4-12(23)1
    5-21-13(17(26)27)14(24)16
    (25)22-15/h5-8,12,24H,3-4
    ,9H2,1-2H3,(H,26,27)(H,21
    ,22,25)/t12-/m1/s1;
    YQESBGYXTBAVMX-GFCCVEGCSA-N    		 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=
    NC(=C(O)C(=O)N3)C(O)=O; CC(C)(C(=O)N1CCC
    [C@@H]1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(
    cc3)Cl; CC(C)(C(=O)N1CCCC1C2=NC(=C(C(=O)
    N2)O)C(=O)O)Oc3ccc(cc3)Cl; CC(C)(Oc1ccc(
    Cl)cc1)C(=O)N2CCC[CH]2C3=NC(=C(O)C(=O)N3
    )C(O)=O; C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(
    =O)C(C)(C)Oc2ccc(Cl)cc2)=O    		 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
    SRI-29782
    20675
    G3L
    CHEMBL4740267
    ZINC000004097787    		 2 C28 H34 O9 InChI=1S/C28H34O9/c1-14(2
    9)34-19-12-20(31)36-24(2,
    3)17-11-18(30)27(6)16(26(
    17,19)5)7-9-25(4)21(15-8-
    10-33-13-15)35-23(32)22-2
    8(25,27)37-22/h8,10,13,16
    -17,19,21-22H,7,9,11-12H2
    ,1-6H3/t16-,17+,19+,21+,2
    2-,25+,26-,27+,28-/m1/s1;
    KPDOJFFZKAUIOE-WNGDLQANSA-N    		 CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5
    C4(C3(C(=O)C2)C)O5)c6ccoc6)C)C)(C)C; CC(
    =O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[
    C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C
    (=O)C2)C)O5)c6ccoc6)C)C)(C)C; CC(=O)O[CH
    ]1CC(=O)OC(C)(C)[CH]2CC(=O)[C]3(C)[CH](C
    C[C]4(C)[CH](OC(=O)[CH]5O[C]345)c6cocc6)
    [C]12C; CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H
    ]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](
    OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C    		 Nomilin;
    [(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
    20676
    G3M    		 1 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c8-5(6
    (13)14)4(12)2-1-3-11-7(9)
    10/h4-5,12H,1-3,8H2,(H,13
    ,14)(H4,9,10,11)/t4-,5-/m
    0/s1;
    ZMNNJGSTNCXCMN-WHFBIAKZSA-N    		 O=C(O)C(C(O)CCCNC(=N)\N)N; N[CH]([CH](O)
    CCCNC(N)=N)C(O)=O; N[C@@H]([C@@H](O)CCCN
    C(N)=N)C(O)=O; C(CC(C(C(=O)O)N)O)CNC(=N)
    N; [H]/N=C(/N)\NCCC[C@@H]([C@@H](C(=O)O)
    N)O    		 (3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine
    20677
    G3N
    ZINC000030730249    		 4 C14 H23 N3 O15 P2 InChI=1S/C14H23N3O15P2/c1
    5-5-3-28-13(11(22)8(5)19)
    31-34(26,27)32-33(24,25)2
    9-4-6-9(20)10(21)12(30-6)
    17-2-1-7(18)16-14(17)23/h
    1-2,5-6,8-13,19-22H,3-4,1
    5H2,(H,24,25)(H,26,27)(H,
    16,18,23)/t5-,6+,8-,9+,10
    +,11+,12+,13+/m0/s1;
    GWBAKYBSWHQNMQ-IAZOVDBXSA-N    		 OP(OP(OCC1C(O)C(C(O1)N2C(NC(C=C2)=O)=O)O
    )(O)=O)(=O)OC3C(C(C(CO3)N)O)O; C1C(C(C(C
    (O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C
    C(=O)NC3=O)O)O)O)O)N; N[C@H]1CO[C@H](O[P
    ](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](
    O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]
    1O; C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O
    )(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)N3C=CC(=O)NC3=O)O)O)O)O)N; N[CH]1CO[
    CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([
    CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH]
    1O    		 (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    20678
    G3O    		 1 C20 H27 N O3 InChI=1S/C20H27NO3/c21-10
    -17-14-1-2-16(22)19(23)15
    (14)6-18(24-17)20-7-11-3-
    12(8-20)5-13(4-11)9-20/h1
    -2,11-13,17-18,22-23H,3-1
    0,21H2/t11-,12+,13-,17-,1
    8-,20-/m0/s1;
    QLJOSZATCBCBDR-XTKNRUCHSA-N    		 NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5
    CC(CC(C5)C3)C4; c1cc(c(c2c1[C@@H](O[C@@H
    ](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O; NC[CH]
    1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C
    3)C4; c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(
    C5)C4)CN)O)O    		 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
    20679
    G3P
    CHEMBL1232920
    DB02515
    ZINC000003830896    		 85 C3 H9 O6 P InChI=1S/C3H9O6P/c4-1-3(5
    )2-9-10(6,7)8/h3-5H,1-2H2
    ,(H2,6,7,8)/t3-/m1/s1;
    AWUCVROLDVIAJX-GSVOUGTGSA-N    		 C(C(COP(=O)(O)O)O)O; OC[C@@H](O)CO[P](O)
    (O)=O; O=P(OCC(O)CO)(O)O; C([C@H](COP(=O
    )(O)O)O)O; OC[CH](O)CO[P](O)(O)=O    		 SN-GLYCEROL-3-PHOSPHATE
    20680
    G3Q
    ZINC000001846283    		 1 C20 H33 N3 O3 InChI=1S/C20H33N3O3/c1-20
    (2,3)21-13-17(24)14-26-18
    -11-9-16(10-12-18)23-19(2
    5)22-15-7-5-4-6-8-15/h9-1
    2,15,17,21,24H,4-8,13-14H
    2,1-3H3,(H2,22,23,25)/t17
    -/m1/s1;
    MXFWWQICDIZSOA-QGZVFWFLSA-N    		 CC(C)(C)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCC
    C2)cc1; CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=
    O)NC2CCCCC2)O; CC(C)(C)NC[CH](O)COc1ccc(
    NC(=O)NC2CCCCC2)cc1; CC(C)(C)NCC(COc1ccc
    (cc1)NC(=O)NC2CCCCC2)O    		 R-Talinolol;
    Talinolol
    20681
    G3R
    CHEMBL3309998
    ZINC000068250011    		 1 C19 H18 N6 O3 InChI=1S/C19H18N6O3/c20-1
    9-23-18-13-3-2-12(21-5-6-
    26)9-14(13)22-17(25(18)24
    -19)8-11-1-4-15-16(7-11)2
    8-10-27-15/h1-4,7,9,21,26
    H,5-6,8,10H2,(H2,20,24);
    QPVNTDBWWRFMIC-UHFFFAOYSA-N    		 c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)
    OCO2; Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)
    ccc5c2n1; O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)c
    cc3c4nc(nn45)N    		 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
    20682
    G3S    		 2 C22 H23 N O4 S InChI=1S/C22H23NO4S/c1-2-
    3-4-12-23-19-10-9-17(14-1
    8(19)20(24)21(23)25)28-13
    -11-15-5-7-16(8-6-15)22(2
    6)27/h5-10,14H,2-4,11-13H
    2,1H3,(H,26,27);
    GQIBDPIOEBGNHW-UHFFFAOYSA-N    		 CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=
    O)ccc12; C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(
    C(=O)N2CCCCC)=O)c3; CCCCCN1c2ccc(cc2C(=O
    )C1=O)SCCc3ccc(cc3)C(=O)O    		 4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
    20683
    G3T    		 1 C22 H35 N3 O3 InChI=1S/C22H35N3O3/c1-22
    (2,3)25-13-14-27-20(15-25
    )16-28-19-11-9-18(10-12-1
    9)24-21(26)23-17-7-5-4-6-
    8-17/h9-12,17,20H,4-8,13-
    16H2,1-3H3,(H2,23,24,26)/
    t20-/m0/s1;
    PSVUAGRHPQWOOO-FQEVSTJZSA-N    		 CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O
    )NC3CCCCC3; CC(C)(C)N1CCO[CH](COc2ccc(NC
    (=O)NC3CCCCC3)cc2)C1; CC(C)(C)N1CCO[C@H]
    (COc2ccc(NC(=O)NC3CCCCC3)cc2)C1; CC(C)(C
    )N1CCOC(C1)COc2ccc(cc2)NC(=O)NC3CCCCC3    		 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
    20684
    G3U
    CHEMBL3697578
    ZINC000220976247    		 1 C19 H17 F2 N3 O4 InChI=1S/C19H17F2N3O4/c1-
    10-9-12(27-17-14(28-18(20
    )21)5-4-8-22-17)6-7-13(10
    )15-11(2)16(25)23-19(26)2
    4(15)3/h4-9,18H,1-3H3,(H,
    23,25,26);
    ZXIPVZWZRQCIRW-UHFFFAOYSA-N    		 CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3OC(F)F
    )cc2C)C; Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C
    )Oc3c(cccn3)OC(F)F    		 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione
    20685
    G3V    		 4 C20 H22 N8 O6 InChI=1S/C20H22N8O6/c21-1
    6-15-17(27-20(22)26-16)23
    -7-11(24-15)8-28(9-29)12-
    3-1-10(2-4-12)18(32)25-13
    (19(33)34)5-6-14(30)31/h1
    -4,7,13,29H,5-6,8-9H2,(H,
    25,32)(H,30,31)(H,33,34)(
    H4,21,22,23,26,27)/t13-/m
    0/s1;
    KWWKVKGHDTULAH-ZDUSSCGKSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2cn
    c3c(n2)c(nc(n3)N)N)CO; c1cc(ccc1C(=O)N[C
    @@H](CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(
    n3)N)N)CO; Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1; Nc1nc
    (N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC
    (O)=O)C(O)=O)cnc2n1; c1(N)nc(c2c(n1)ncc(
    n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)
    =O)N    		 N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
    20686
    G3W
    CHEMBL4463223    		 1 C21 H20 F N O InChI=1S/C21H20FNO/c22-19
    -10-6-17(7-11-19)14-15-23
    -16-18-8-12-21(13-9-18)24
    -20-4-2-1-3-5-20/h1-13,23
    H,14-16H2;
    BPPBYUPUAFZCNN-UHFFFAOYSA-N    		 Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1; c1cc
    c(cc1)Oc2ccc(cc2)CNCCc3ccc(cc3)F    		 2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
    20687
    G3X
    CHEMBL569978
    ZINC000003814004    		 1 C24 H34 N2 O3 InChI=1S/C24H34N2O3/c1-28
    -20-7-6-18-17-26(14-5-13-
    25-11-3-2-4-12-25)15-10-2
    4-9-8-19(27)16-21(24)29-2
    3(20)22(18)24/h6-9,19,21,
    27H,2-5,10-17H2,1H3/t19-,
    21-,24-/m0/s1;
    JIMPGPISVDHAIE-PTLVVNQVSA-N    		 COc1ccc2CN(CCCN3CCCCC3)CC[C@@]45C=C[C@H]
    (O)C[C@@H]4Oc1c25; COc1ccc2c3c1OC4C3(CCN
    (C2)CCCN5CCCCC5)C=CC(C4)O; COc1ccc2c3c1O
    [C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC5)C=C[
    C@@H](C4)O; COc1ccc2CN(CCCN3CCCCC3)CC[C]
    45C=C[CH](O)C[CH]4Oc1c25; OC2C=CC41c3c(c
    cc(OC)c3OC1C2)CN(CC4)CCCN5CCCCC5    		 (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol;
    (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3-(1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol
    20688
    G3Y    		 1 C12 H15 N O3 S InChI=1S/C12H15NO3S/c13-9
    -8-6-15-12(16-8)11(10(9)1
    4)17-7-4-2-1-3-5-7/h1-5,8
    -12,14H,6,13H2/t8-,9+,10-
    ,11+,12-/m0/s1;
    OFCUYBHPAYPQJR-MJDLHHQISA-N    		 c1ccc(cc1)SC2C(C(C3COC2O3)N)O; c1ccc(cc1
    )S[C@@H]2[C@H]([C@@H]([C@@H]3CO[C@H]2O3)
    N)O; N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3
    )[CH]1O; N[C@@H]1[C@@H]2CO[C@@H](O2)[C@H
    ](Sc3ccccc3)[C@H]1O    		 (1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
    20689
    G3Z
    CHEMBL4074808    		 1 C22 H20 N6 O InChI=1S/C22H20N6O/c1-2-2
    5-22(29)28-21-12-18-17(15
    -7-10-23-11-8-15)5-6-20(1
    9(18)14-26-21)27-16-4-3-9
    -24-13-16/h3-14,27H,2H2,1
    H3,(H2,25,26,28,29);
    PUJSFHKEPIXRAF-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4cc
    ncc4; CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn
    1)c4ccncc4    		 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
    20690
    G40
    CHEMBL3221576
    ZINC000098208920    		 2 C38 H53 N5 O6 S InChI=1S/C38H53N5O6S/c1-3
    6(2,3)30(32(44)39-7)40-34
    (46)38(48,23-26-13-10-9-1
    1-14-26)20-12-21-43(42-33
    (45)31(37(4,5)6)41-35(47)
    49-8)24-27-15-17-28(18-16
    -27)29-19-22-50-25-29/h9-
    11,13-19,22,25,30-31,48H,
    12,20-21,23-24H2,1-8H3,(H
    ,39,44)(H,40,46)(H,41,47)
    (H,42,45)/t30-,31-,38-/m1
    /s1;
    XNAIGGHDLWCRFU-SQQFMCCZSA-N    		 CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc
    1)c2ccsc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3
    ccccc3)O; CC(C)(C)[C@@H](C(=O)NC)NC(=O)[
    C@@](CCC[N@](Cc1ccc(cc1)c2ccsc2)NC(=O)[C
    @H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O; CNC(
    =O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2c
    scc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccc
    cc3)C(C)(C)C; CNC(=O)[C@@H](NC(=O)[C@@](
    O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](
    NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
    20691
    G41    		 10 C27 H28 N6 O InChI=1S/C27H28N6O/c1-18(
    31-26(34)25-4-2-3-13-29-2
    5)19-5-8-23(9-6-19)32-27-
    30-17-22-16-21(7-10-24(22
    )33-27)20-11-14-28-15-12-
    20/h5-12,14-18,25,29H,2-4
    ,13H2,1H3,(H,31,34)(H,30,
    32,33)/t18-,25-/m0/s1;
    OQQHJQAFUOXHSI-BVZFJXPGSA-N    		 C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(
    ccc4n3)c5ccncc5)cc2; C[C@H](NC(=O)[C@@H]
    1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)
    cc2; CC(c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccn
    cc4)NC(=O)C5CCCCN5; C[C@@H](c1ccc(cc1)Nc
    2ncc3cc(ccc3n2)c4ccncc4)NC(=O)[C@@H]5CCC
    CN5    		 (2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
    20692
    G42    		 0 C10 H14 N5 O8 P InChI=1/C10H14N5O8P/c11-9
    -13-7-6(8(17)14-9)12-10(1
    8)15(7)5-1-3(16)4(23-5)2-
    22-24(19,20)21/h3-5,16H,1
    -2H2,(H,12,18)(H2,19,20,2
    1)(H3,11,13,14,17)/t3-,4+
    ,5+/m0/s1/f/h12,14,19-20H
    ,11H2;
    AQIVLFLYHYFRKU-YTUICKBEDV    		 NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P
    ](O)(O)=O)O3)C(=O)N1; C1[C@@H]([C@H](OC1
    N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O
    ; C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO
    P(=O)(O)O)O; NC1=NC2=C(NC(=O)N2[C@H]3C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1; O
    =C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)CO
    P(=O)(O)O    		 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20693
    G43
    ZINC000584905554    		 2 C29 H39 Cl N2 O9 S InChI=1S/C29H39ClN2O9S/c1
    -18(2)15-32(42(35,36)21-8
    -6-20(37-3)7-9-21)16-25(3
    3)24(14-19-5-10-26(38-4)2
    3(30)13-19)31-29(34)41-27
    -17-40-28-22(27)11-12-39-
    28/h5-10,13,18,22,24-25,2
    7-28,33H,11-12,14-17H2,1-
    4H3,(H,31,34)/t22-,24-,25
    +,27-,28+/m0/s1;
    FLSRFZYWTGMNQK-RQPPUJIYSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccc(c(c1)Cl)OC)N
    C(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(
    =O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)
    N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC)c(Cl)c2)
    NC(=O)O[CH]3CO[CH]4OCC[CH]34; COc1ccc(cc
    1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc
    2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC
    [C@@H]34; CC(C)CN(CC(C(Cc1ccc(c(c1)Cl)OC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc
    4)OC
    20694
    G44
    DB07809
    ZINC000013165430    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-14-
    3-2-4-17(11-14)20(26)18-9
    -10-24-19(12-18)25-13-15-
    5-7-16(8-6-15)21(22)23/h2
    -12H,13H2,1H3,(H3,22,23)(
    H,24,25);
    MBJYEMUMDMGQQC-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cc
    cc(c3)C)/N; O=C(c2ccnc(NCc1ccc(C(=[N@H])
    N)cc1)c2)c3cccc(c3)C; [H]N=C(c1ccc(cc1)C
    Nc2cc(ccn2)C(=O)c3cccc(c3)C)N; Cc1cccc(c
    1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2    		 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE
    20695
    G45    		 5 C24 H24 N6 O3 S2 InChI=1S/C24H24N6O3S2/c1-
    13(2)24(18(12-26)22(27)33
    -23-21(24)14(3)28-29-23)1
    7-9-15(11-25)8-16(10-17)1
    9-6-7-20(34-19)35(31,32)3
    0(4)5/h6-10,13H,27H2,1-5H
    3,(H,28,29)/t24-/m0/s1;
    KSCQEXGCEZGBHT-DEOSSOPVSA-N    		 CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O
    )N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N; C
    c1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s
    4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N; Cc1c2c
    (n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4
    )S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N; CC(C)[C
    @]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C
    )C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N    		 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide
    20696
    G46
    CHEMBL1232922    		 0 C10 H14 N5 O7 P S InChI=1S/C10H14N5O7PS/c11
    -10-13-7-4(8(18)14-10)12-
    2-15(7)9-6(17)5(16)3(22-9
    )1-21-23(19,20)24/h2-3,5-
    6,9,16-17H,1H2,(H2,19,20,
    24)(H3,11,13,14,18)/t3-,5
    -,6-,9-/m1/s1;
    DIDGPCDGNMIUNX-UUOKFMHZSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)(O)S)O)O)N=C(NC2=O)N; NC1=Nc2n(
    cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(S)=O)
    [C@@H](O)[C@H]3O; c1nc2c(n1C3C(C(C(O3)CO
    P(=O)(O)S)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(S)=O)[CH](O)
    [CH]3O; O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC
    1=O)C(O)C3O    		 GUANOSINE-5'-MONOTHIOPHOSPHATE;
    5'-O-thiophosphonoguanosine
    20697
    G47
    ZINC000058639046    		 0 C12 H18 N5 O7 P S InChI=1S/C12H18N5O7PS/c18
    -6-3-8(24-7(6)4-23-25(20,
    21)22)17-5-14-9-10(17)15-
    12(13-1-2-26)16-11(9)19/h
    5-8,18,26H,1-4H2,(H2,20,2
    1,22)(H2,13,15,16,19)/t6-
    ,7+,8+/m0/s1;
    BYDQPYVCNHFUFE-XLPZGREQSA-N    		 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(
    O)O)O)N=C(NC2=O)NCCS; c1nc2c(n1C3CC(C(O3
    )COP(=O)(O)O)O)N=C(NC2=O)NCCS; O[CH]1C[C
    H](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc
    23)NCCS; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)
    (O)=O)n2cnc3C(=O)NC(=Nc23)NCCS; O=C1c2nc
    n(c2N=C(NCCS)N1)C3OC(C(O)C3)COP(=O)(O)O    		 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20698
    G48
    ZINC000058639048    		 0 C13 H20 N5 O9 P InChI=1S/C13H20N5O9P/c1-2
    4-2-3-25-9-8(19)6(4-26-28
    (21,22)23)27-12(9)18-5-15
    -7-10(18)16-13(14)17-11(7
    )20/h5-6,8-9,12,19H,2-4H2
    ,1H3,(H2,21,22,23)(H3,14,
    16,17,20)/t6-,8-,9-,12-/m
    1/s1;
    XPQHQKCWTLHVLZ-WOUKDFQISA-N    		 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ]1n2cnc3C(=O)NC(=Nc23)N; COCCO[C@@H]1[C@
    H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C
    (=O)NC(=Nc23)N; COCCOC1C(C(OC1n2cnc3c2N=
    C(NC3=O)N)COP(=O)(O)O)O; COCCO[C@@H]1[C@
    @H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP
    (=O)(O)O)O; O=P(O)(O)OCC3OC(n2cnc1c2N=C(
    N)NC1=O)C(OCCOC)C3O    		 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
    20699
    G49
    ZINC000058627004    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    2-11-14-9-8(10(18)15-11)1
    3-4-16(9)7-2-5(17)6(23-7)
    3-22-24(19,20)21/h4-7,17H
    ,2-3H2,1H3,(H2,19,20,21)(
    H2,12,14,15,18)/t5-,6+,7+
    /m0/s1;
    PDYXRHCXSYUBDG-RRKCRQDMSA-N    		 CNC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(
    =O)N1; CNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3; CNC1=Nc2c(ncn2[
    C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O
    )N1; CNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3; O=C1c2ncn(c2N
    =C(NC)N1)C3OC(C(O)C3)COP(=O)(O)O    		 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    20700
    G4A    		 0 C19 H19 N2 O4 S2 InChI=1S/C19H18N2O4S2/c1-
    20-14-7-2-4-9-16(14)25-18
    (20)13-19-21(11-6-12-27(2
    2,23)24)15-8-3-5-10-17(15
    )26-19/h2-5,7-10,13H,6,11
    -12H2,1H3/p+1;
    AHPYSIGATYXERL-UHFFFAOYSA-O    		 CN\1c2ccccc2O/C1=C\c3[n+](c4ccccc4s3)CCC
    S(=O)(=O)O; c4c3c(O\C(=C/c2sc1ccccc1[n+]
    2CCCS(O)(=O)=O)N3C)ccc4; CN1\C(Oc2ccccc1
    2)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O; CN
    1c2ccccc2OC1=Cc3[n+](c4ccccc4s3)CCCS(=O)
    (=O)O; CN1C(Oc2ccccc12)=Cc3sc4ccccc4[n+]
    3CCC[S](O)(=O)=O    		 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
    20701
    G4B    		 1 C43 H61 N5 O9 InChI=1S/C43H61N5O9/c1-6-
    7-8-9-10-11-12-13-36(51)4
    5-34(24-29-14-19-32(49)20
    -15-29)40(53)48-39(28(4)5
    )41(54)44-31-18-23-37(52)
    47-38(27(2)3)42(55)46-35(
    43(56)57-26-31)25-30-16-2
    1-33(50)22-17-30/h11-12,1
    4-17,19-22,27-28,31,34-35
    ,38-39,49-50H,6-10,13,18,
    23-26H2,1-5H3,(H,44,54)(H
    ,45,51)(H,46,55)(H,47,52)
    (H,48,53)/b12-11-/t31-,34
    +,35+,38+,39+/m1/s1;
    VEICWPPPDFDHMQ-GMWCJVCTSA-N    		 CCCCCCC=CCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N
    [CH](C(C)C)C(=O)N[CH]2CCC(=O)N[CH](C(C)C
    )C(=O)N[CH](Cc3ccc(O)cc3)C(=O)OC2; CCCCC
    C\C=C/CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[
    C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@@H](
    C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC2
    ; CCCCCCC=CCC(=O)NC(Cc1ccc(cc1)O)C(=O)NC
    (C(C)C)C(=O)NC2CCC(=O)NC(C(=O)NC(C(=O)OC
    2)Cc3ccc(cc3)O)C(C)C; CCCCCC/C=C\CC(=O)N
    [C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C
    (=O)N[C@@H]2CCC(=O)N[C@H](C(=O)N[C@H](C(
    =O)OC2)Cc3ccc(cc3)O)C(C)C    		 THALASSOSPIRAMIDE C
    20702
    G4C
    CHEMBL3421729
    ZINC000220050656    		 4 C24 H29 Cl2 N O3 InChI=1S/C24H29Cl2NO3/c1-
    15-18-7-4-6-16(10-11-24(2
    ,3)30)19(18)12-17(14-28)2
    7(15)23(29)13-20-21(25)8-
    5-9-22(20)26/h4-9,15,17,2
    8,30H,10-14H2,1-3H3/t15-,
    17+/m0/s1;
    XHCSBQBBGNQINS-DOTOQJQBSA-N    		 C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc
    3Cl)Cl)CO)CCC(C)(C)O; C[CH]1N([CH](CO)Cc
    2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3C
    l; CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl
    )CO)CCC(C)(C)O; C[C@@H]1N([C@@H](CO)Cc2c
    (CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl    		 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
    20703
    G4D
    DB02670
    ZINC000005851312    		 9 C6 H12 O5 InChI=1S/C6H12O5/c7-2-3-1
    -4(8)5(9)6(10)11-3/h3-10H
    ,1-2H2/t3-,4-,5+,6-/m0/s1;
    HDEMQQHXNOJATE-AZGQCCRYSA-N    		 C1C(OC(C(C1O)O)O)CO; C1[C@H](O[C@@H]([C@
    @H]([C@H]1O)O)O)CO; OC[CH]1C[CH](O)[CH](
    O)[CH](O)O1; OC[C@@H]1C[C@H](O)[C@@H](O)
    [C@@H](O)O1; OC1CC(OC(O)C1O)CO    		 4-deoxy-alpha-D-glucopyranose;
    4-DEOXY-ALPHA-D-GLUCOSE;
    4-deoxy-D-glucose;
    4-deoxy-glucose
    20704
    G4E    		 1 C21 H19 N5 O InChI=1S/C21H19N5O/c1-14-
    4-3-5-19(15(14)2)23-21-24
    -20(25-26-21)16-6-8-17(9-
    7-16)27-18-10-12-22-13-11
    -18/h3-13H,1-2H3,(H2,23,2
    4,25,26);
    FRUZWHLTFSTCFH-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4cc
    ncc4; Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccnc
    c4)cc3)c1C    		 ~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
    20705
    G4F    		 4 C16 H24 F N5 O15 P2 InChI=1S/C16H24FN5O15P2/c
    17-6-4(1-23)35-15(11(27)9
    (6)25)36-39(31,32)37-38(2
    9,30)33-2-5-8(24)10(26)14
    (34-5)22-3-19-7-12(22)20-
    16(18)21-13(7)28/h3-6,8-1
    1,14-15,23-27H,1-2H2,(H,2
    9,30)(H,31,32)(H3,18,20,2
    1,28)/t4-,5-,6-,8-,9+,10-
    ,11+,14-,15-/m1/s1;
    LDMYSLGOFVDHNN-YVXBHLEUSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    C4C(C(C(C(O4)CO)F)O)O)O)O)N=C(NC2=O)N; c
    1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP
    (=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@
    H]([C@H](O4)CO)F)O)O)O)O)N=C(NC2=O)N; NC
    1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O
    )(=O)O[P](O)(=O)O[C@H]4O[C@H](CO)[C@@H](
    F)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O
    )O[P](O)(=O)O[CH]4O[CH](CO)[CH](F)[CH](O
    )[CH]4O)[CH](O)[CH]3O
    20706
    G4G
    CHEMBL1188505
    ZINC000024903340    		 6 C32 H33 N5 O6 S2 InChI=1S/C32H33N5O6S2/c33
    -31(38)25-11-15-27(16-12-
    25)44(40,41)36(21-23-7-3-
    1-4-8-23)29-19-35-20-30(2
    9)37(22-24-9-5-2-6-10-24)
    45(42,43)28-17-13-26(14-1
    8-28)32(34)39/h1-18,29-30
    ,35H,19-22H2,(H2,33,38)(H
    2,34,39)/t29-,30-/m0/s1;
    SSQKDDJMCKLBOH-KYJUHHDHSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[
    C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5
    ccc(cc5)C(N)=O; NC(=O)c1ccc(cc1)[S](=O)(
    =O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)
    [S](=O)(=O)c5ccc(cc5)C(N)=O; c1ccc(cc1)C
    N(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)
    C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N; c1ccc(
    cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)
    (=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)
    C(=O)N; O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(
    =O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc
    (C(=O)N)cc5    		 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE
    20707
    G4H    		 1 C37 H36 N6 O3 InChI=1S/C37H36N6O3/c1-3-
    34(44)39-27-13-14-32-33(2
    1-27)43(37(46)41(32)2)28-
    16-19-42(20-17-28)23-24-9
    -11-26(12-10-24)35-29(25-
    7-5-4-6-8-25)22-30-31(40-
    35)15-18-38-36(30)45/h4-1
    5,18,21-22,28H,3,16-17,19
    -20,23H2,1-2H3,(H,38,45)(
    H,39,44);
    NOAOWOIAXARUHL-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2C)C3CCN(CC3)
    Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7
    ; CCC(=O)Nc1ccc2N(C)C(=O)N(C3CCN(CC3)Cc4
    ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1    		 ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
    20708
    G4I
    CHEMBL1813048
    ZINC000072110942    		 1 C25 H27 F3 N6 O3 InChI=1S/C25H27F3N6O3/c1-
    16-21(31-17(2)35)4-3-5-22
    (16)32-23-29-15-30-24(33-
    23)34-12-10-19(11-13-34)3
    6-14-18-6-8-20(9-7-18)37-
    25(26,27)28/h3-9,15,19H,1
    0-14H2,1-2H3,(H,31,35)(H,
    29,30,32,33);
    QLKAFHZJICDACE-UHFFFAOYSA-N    		 CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OC
    c4ccc(OC(F)(F)F)cc4)c1C; Cc1c(cccc1N=C(C
    )O)N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)O
    C(F)(F)F; Cc1c(cccc1/N=C(/C)\O)/N=C/2\NC
    (=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F    		 (1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
    20709
    G4J
    CHEMBL4297477
    DB15003
    ZINC000526061580    		 2 C18 H21 F2 N7 O InChI=1S/C18H21F2N7O/c1-2
    5-8-11(7-22-25)23-17-21-5
    -4-15(24-17)26-9-12-2-3-1
    3(10-26)27(12)16(28)14-6-
    18(14,19)20/h4-5,7-8,12-1
    4H,2-3,6,9-10H2,1H3,(H,21
    ,23,24)/t12-,13+,14-/m0/s
    1;
    BUWBRTXGQRBBHG-MJBXVCDLSA-N    		 Cn1cc(cn1)Nc2nccc(n2)N3C[C@H]4CC[C@@H](C
    3)N4C(=O)[C@@H]5CC5(F)F; N(c1nc(ccn1)N2C
    C3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
    ; Cn1cc(Nc2nccc(n2)N3C[CH]4CC[CH](C3)N4C
    (=O)[CH]5CC5(F)F)cn1; Cn1cc(Nc2nccc(n2)N
    3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)
    F)cn1; Cn1cc(cn1)Nc2nccc(n2)N3CC4CCC(C3)
    N4C(=O)C5CC5(F)F    		 [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
    20710
    G4K    		 1 C36 H34 N6 O3 InChI=1S/C36H34N6O3/c1-2-
    33(43)38-26-12-13-31-32(2
    0-26)42(36(45)40-31)27-15
    -18-41(19-16-27)22-23-8-1
    0-25(11-9-23)34-28(24-6-4
    -3-5-7-24)21-29-30(39-34)
    14-17-37-35(29)44/h3-14,1
    7,20-21,27H,2,15-16,18-19
    ,22H2,1H3,(H,37,44)(H,38,
    43)(H,40,45);
    NFXSQFADJLOQHR-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)C
    c4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7;
    CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(
    cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1    		 Borussertib
    20711
    G4M
    ZINC000098208921    		 12 C24 H36 N7 O19 P3 InChI=1S/C24H36N7O19P3/c1
    -8-15(32)11(10(3-26-8)5-4
    5-51(38,39)40)4-27-13-9(2
    )47-23(19(36)17(13)34)49-
    53(43,44)50-52(41,42)46-6
    -12-16(33)18(35)22(48-12)
    31-7-28-14-20(31)29-24(25
    )30-21(14)37/h3,7,9,12-13
    ,16-19,22-23,27,32-36H,4-
    6H2,1-2H3,(H,41,42)(H,43,
    44)(H2,38,39,40)(H3,25,29
    ,30,37)/t9-,12-,13-,16-,1
    7+,18-,19+,22-,23-/m1/s1;
    BNJJFFPICXKOFM-VMLLIFSYSA-N    		 C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]
    2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34
    )N)[CH](O)[CH](O)[CH]1NCc5c(O)c(C)ncc5CO
    [P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    C2C(OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(C
    (C(O3)n4cnc5c4N=C(NC5=O)N)O)O)C)O; Cc1c(
    c(c(cn1)COP(=O)(O)O)CN[C@@H]2[C@H](O[C@@
    H]([C@H]([C@H]2O)O)O[P@](=O)(O)O[P@](=O)
    (O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5
    c4N=C(NC5=O)N)O)O)C)O; C[C@H]1O[C@H](O[P
    @@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C
    @H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@
    @H](O)[C@@H](O)[C@@H]1NCc5c(O)c(C)ncc5CO
    [P](O)(O)=O; O=P(OC2OC(C(NCc1c(cnc(c1O)C
    )COP(=O)(O)O)C(O)C2O)C)(O)OP(=O)(O)OCC5O
    C(n3c4N=C(N)NC(=O)c4nc3)C(O)C5O    		 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate
    20712
    G4N    		 1 C36 H35 N5 O3 InChI=1S/C36H35N5O3/c1-2-
    33(42)38-29-10-6-9-27(21-
    29)35(43)39-28-16-19-41(2
    0-17-28)23-24-11-13-26(14
    -12-24)34-30(25-7-4-3-5-8
    -25)22-31-32(40-34)15-18-
    37-36(31)44/h3-15,18,21-2
    2,28H,2,16-17,19-20,23H2,
    1H3,(H,37,44)(H,38,42)(H,
    39,43);
    IWMRYSJODDURNY-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)C(=O)NC2CCN(CC2)Cc3ccc
    (cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6; CCC(
    =O)Nc1cccc(c1)C(=O)NC2CCN(CC2)Cc3ccc(cc3
    )c4nc5C=CNC(=O)c5cc4c6ccccc6    		 ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
    20713
    G4O
    CHEMBL117080
    ZINC000008220693    		 0 C3 H9 N InChI=1S/C3H9N/c1-3(2)4/h
    3H,4H2,1-2H3;
    JJWLVOIRVHMVIS-UHFFFAOYSA-N    		 CC(C)N propan-2-amine
    20714
    G4P
    DB04022
    ZINC000008217069    		 164 C10 H17 N5 O17 P4 InChI=1S/C10H17N5O17P4/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(30-36(26
    ,27)32-34(21,22)23)3(29-9
    )1-28-35(24,25)31-33(18,1
    9)20/h2-3,5-6,9,16H,1H2,(
    H,24,25)(H,26,27)(H2,18,1
    9,20)(H2,21,22,23)(H3,11,
    13,14,17)/t3-,5-,6-,9-/m1
    /s1;
    BUFLLCUFNHESEH-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O
    )(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[
    P](O)(O)=O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1
    )[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH
    ](O[P](O)(=O)O[P](O)(O)=O)[CH]3O; O=P(O)
    (O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C
    (O)C3OP(=O)(O)OP(=O)(O)O; c1nc2c(n1[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(
    =O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2
    =O)N    		 GUANOSINE-5',3'-TETRAPHOSPHATE;
    guanosine tetraphosphate;
    ppGpp
    20715
    G4Q    		 1 C34 H33 N5 O2 InChI=1S/C34H33N5O2/c1-2-
    32(40)36-27-12-14-28(15-1
    3-27)39-20-18-38(19-21-39
    )23-24-8-10-26(11-9-24)33
    -29(25-6-4-3-5-7-25)22-30
    -31(37-33)16-17-35-34(30)
    41/h3-17,22H,2,18-21,23H2
    ,1H3,(H,35,41)(H,36,40);
    QCTYKYAJKIOMDJ-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c
    4nc5C=CNC(=O)c5cc4c6ccccc6; CCC(=O)Nc1cc
    c(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C
    =CNC5=O)c6ccccc6    		 ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
    20716
    G4R
    CHEMBL5191615    		 4 C27 H40 N6 O3 InChI=1S/C27H40N6O3/c1-5-
    25(34)30-27-29-22-18-24(3
    6-16-8-13-32-11-6-7-12-32
    )23(35-4)17-21(22)26(31-2
    7)28-20-9-14-33(15-10-20)
    19(2)3/h5,17-20H,1,6-16H2
    ,2-4H3,(H2,28,29,30,31,34
    );
    JBMUWBUCVSKHLE-UHFFFAOYSA-N    		 COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)n
    c2cc1OCCCN4CCCC4; CC(C)N1CCC(Nc2nc(NC(=O
    )C=C)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1; CC
    (C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NC(=O)C=
    C)OCCCN4CCCC4)OC    		 N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide
    20717
    G4S
    DB02837
    ZINC000005829864    		 45 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    5(15-16(11,12)13)3(8)4(9)
    6(10)14-2/h2-10H,1H2,(H,1
    1,12,13)/t2-,3-,4-,5+,6-/
    m1/s1;
    LOTQRUGOUKUSEY-DGPNFKTASA-N    		 C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O; OC[C
    H]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O
    )=O; O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO; C([
    C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)
    O)OS(=O)(=O)O)O; OC[C@H]1O[C@@H](O)[C@H]
    (O)[C@@H](O)[C@H]1O[S](O)(=O)=O    		 4-O-sulfo-beta-D-galactopyranose;
    4-O-sulfo-beta-D-galactose;
    4-O-sulfo-D-galactose;
    4-O-sulfo-galactose
    20718
    G4T    		 1 C36 H35 Cl N6 O3 InChI=1S/C36H35ClN6O3/c1-
    2-33(44)41-32-20-27(12-13
    -30(32)37)40-36(46)39-26-
    15-18-43(19-16-26)22-23-8
    -10-25(11-9-23)34-28(24-6
    -4-3-5-7-24)21-29-31(42-3
    4)14-17-38-35(29)45/h3-14
    ,17,20-21,26H,2,15-16,18-
    19,22H2,1H3,(H,38,45)(H,4
    1,44)(H2,39,40,46);
    JIITZXKZXZZBIZ-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3
    ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6; C
    CC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)
    c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl    		 ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
    20719
    G4U    		 1 C14 H28 S InChI=1S/C14H28S/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15/h14H,2-13H2,1H3;
    JIHBDFISBDNMMA-UHFFFAOYSA-N    		 CCCCCCCCCCCCCC=S tetradecanethial
    20720
    G4V    		 1 C18 H17 F2 N5 O2 InChI=1S/C18H17F2N5O2/c1-
    26-5-4-12-7-22-17-15(12)1
    6(23-10-24-17)11-2-3-14-1
    3(6-11)25(9-21)8-18(19,20
    )27-14/h2-3,6-7,9-10,21H,
    4-5,8H2,1H3,(H,22,23,24)/
    b21-9-;
    YVXZGNOOOFSANU-NKVSQWTQSA-N    		 COCCc1c[nH]c2c1c(ncn2)c3ccc4c(c3)N(CC(O4
    )(F)F)C=N; [H]/N=C\N1CC(Oc2c1cc(cc2)c3c4
    c(c[nH]c4ncn3)CCOC)(F)F; n1cc(c4c1ncnc4c
    3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC; COCCc1c[
    nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12    		 (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
    20721
    G4W    		 2 C20 H20 F2 N6 O InChI=1S/C20H20F2N6O/c21-
    15-7-14(8-16(22)9-15)18-1
    -4-26-28(18)20(29)13-2-5-
    27(6-3-13)19-10-17(11-23)
    24-12-25-19/h7-10,12-13,1
    8,26H,1-6H2/t18-/m0/s1;
    PZXPEVAQKNYNRX-SFHVURJKSA-N    		 Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c
    4cc(ncn4)C#N; c1c(cc(cc1F)F)C2CCNN2C(=O)
    C3CCN(CC3)c4cc(ncn4)C#N; c1c(cc(cc1F)F)[
    C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N;
    Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC
    3)c4cc(ncn4)C#N    		 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile;
    GSK547
    20722
    G4X    		 1 C16 H32 S InChI=1S/C16H32S/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h16H,2-15H2,1H3;
    RPVPMVLNCKLUBI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC=S hexadecanethial
    20723
    G4Y    		 1 C22 H19 N5 InChI=1S/C22H19N5/c23-12-
    25-19-9-8-15-6-7-16(10-17
    (15)19)21-20-18(14-4-2-1-
    3-5-14)11-24-22(20)27-13-
    26-21/h1-7,10-13,19H,8-9H
    2,(H2,23,25)(H,24,26,27)/
    t19-/m0/s1;
    HLJVDQSXUUSDJP-IBGZPJMESA-N    		 N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5cc
    ccc5)c34; N=CN[C@H]1CCc2ccc(cc12)c3ncnc4
    [nH]cc(c5ccccc5)c34; [H]/N=C/N[C@H]1CCc2
    c1cc(cc2)c3c4c(c[nH]c4ncn3)c5ccccc5; n3c
    1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=
    [N@H]; c1ccc(cc1)c2c[nH]c3c2c(ncn3)c4ccc
    5c(c4)C(CC5)NC=N    		 N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
    20724
    G4Z    		 1 C13 H20 Cl N O2 S InChI=1S/C13H20ClNO2S/c1-
    13(2,12(16)15(3)8-9-18)17
    -11-6-4-10(14)5-7-11/h4-7
    ,12,16,18H,8-9H2,1-3H3/t1
    2-/m1/s1;
    AHYZNYDXIBVDSY-GFCCVEGCSA-N    		 CC(C)(C(N(C)CCS)O)Oc1ccc(cc1)Cl; CC(C)([
    C@H](N(C)CCS)O)Oc1ccc(cc1)Cl; CN(CCS)[C@
    H](O)C(C)(C)Oc1ccc(Cl)cc1; CN(CCS)[CH](O
    )C(C)(C)Oc1ccc(Cl)cc1    		 (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
    20725
    G50
    CHEMBL45068
    DB07810
    ZINC000000047553    		 5 C15 H14 O5 InChI=1S/C15H14O5/c16-10-
    4-1-9(2-5-10)3-6-12(18)15
    -13(19)7-11(17)8-14(15)20
    /h1-2,4-5,7-8,16-17,19-20
    H,3,6H2;
    VGEREEWJJVICBM-UHFFFAOYSA-N    		 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1; c1cc(
    ccc1CCC(=O)c2c(cc(cc2O)O)O)O; O=C(c1c(O)
    cc(O)cc1O)CCc2ccc(O)cc2    		 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE
    20726
    G51
    CHEMBL5267735
    ZINC000009435381    		 3 C24 H23 F3 N4 O3 InChI=1S/C24H23F3N4O3/c1-
    2-14-3-6-16(7-4-14)18-10-
    21(24(25,26)27)31-22(30-1
    8)17(12-29-31)23(32)28-11
    -15-5-8-19-20(9-15)34-13-
    33-19/h3-9,12,18,21,30H,2
    ,10-11,13H2,1H3,(H,28,32)
    /t18-,21+/m1/s1;
    AGTNDMNRULIWGD-NQIIRXRSSA-N    		 O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(
    F)F)NCc4cc5c(cc4)OCO5; CCc1ccc(cc1)[C@H]
    2C[C@H](n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5
    )N2)C(F)(F)F; CCc1ccc(cc1)[C@H]2C[C@H](n
    3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F;
    CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc
    5c(c4)OCO5)N2)C(F)(F)F; CCc1ccc(cc1)[CH]
    2C[CH](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C
    (F)(F)F    		 (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    20727
    G52
    CHEMBL1232930
    ZINC000058631450    		 22 C30 H40 N2 O9 S InChI=1S/C30H40N2O9S/c1-1
    9(2)16-32(42(35,36)22-11-
    9-21(37-3)10-12-22)17-25(
    33)24(15-20-7-5-4-6-8-20)
    31-30(34)40-26-18-39-29-2
    7(26)23-13-14-38-28(23)41
    -29/h4-12,19,23-29,33H,13
    -18H2,1-3H3,(H,31,34)/t23
    -,24+,25-,26+,27+,28+,29+
    /m1/s1;
    QWMNYFXRFHGYGS-DDGGWZRMSA-N    		 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O
    )O[C@H]2CO[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3
    )O)S(=O)(=O)c5ccc(cc5)OC; O=S(=O)(c1ccc(
    OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3C4C2C(OC
    C2)OC4OC3)Cc5ccccc5; CC(C)CN(CC(C(Cc1ccc
    cc1)NC(=O)OC2COC3C2C4CCOC4O3)O)S(=O)(=O)
    c5ccc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(C
    C(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]
    3CO[CH]4O[CH]5OCC[CH]5[CH]34; COc1ccc(cc
    1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc
    2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC
    [C@@H]5[C@@H]34    		 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
    20728
    G53    		 2 C32 H39 N3 O10 S InChI=1S/C32H39N3O10S/c1-
    20(2)16-35(46(39,40)23-11
    -9-22(10-12-23)29-33-26(1
    8-43-29)30(37)41-3)17-27(
    36)25(15-21-7-5-4-6-8-21)
    34-32(38)45-28-19-44-31-2
    4(28)13-14-42-31/h4-12,18
    ,20,24-25,27-28,31,36H,13
    -17,19H2,1-3H3,(H,34,38)/
    t24-,25-,27+,28-,31+/m0/s
    1;
    JQOKXPZOASVDIX-FHDJBOIYSA-N    		 COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(C
    C(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]
    4CO[CH]5OCC[CH]45; c1(ccc(cc1)S(=O)(N(CC
    (O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)
    C)=O)c5occ(n5)C(=O)OC; CC(C)CN(C[C@H]([C
    @H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H
    ]2CCO3)O)S(=O)(=O)c4ccc(cc4)c5nc(co5)C(=
    O)OC; COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(
    =O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC
    (=O)O[C@H]4CO[C@H]5OCC[C@@H]45; CC(C)CN(
    CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=
    O)(=O)c4ccc(cc4)c5nc(co5)C(=O)OC    		 methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
    20729
    G54
    CHEMBL4279720    		 1 C17 H15 N5 InChI=1S/C17H15N5/c1-17(2
    2-9-18)6-4-11-2-3-12(8-14
    (11)17)15-13-5-7-19-16(13
    )21-10-20-15/h2-3,5,7-8,1
    0,22H,4,6H2,1H3,(H,19,20,
    21)/t17-/m0/s1;
    PTCVBQDKOCSZKC-KRWDZBQOSA-N    		 C[C]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N
    ; C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)
    NC#N; n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3
    cc4; C[C@@]1(CCc2c1cc(cc2)c3c4cc[nH]c4nc
    n3)NC#N; CC1(CCc2c1cc(cc2)c3c4cc[nH]c4nc
    n3)NC#N    		 [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
    20730
    G55
    CHEMBL492254
    ZINC000042875645    		 2 C27 H38 N2 O8 S InChI=1S/C27H38N2O8S/c1-2
    0(2)16-29(38(32,33)24-11-
    9-22(34-3)10-12-24)17-26(
    30)25(15-21-7-5-4-6-8-21)
    28-27(31)37-23-13-14-35-1
    9-36-18-23/h4-12,20,23,25
    -26,30H,13-19H2,1-3H3,(H,
    28,31)/t23-,25+,26-/m1/s1;
    LEJNWIFUYPPOMU-DMTNHVFBSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3; CC(C
    )CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(
    =O)(=O)c3ccc(cc3)OC; CC(C)C[N@@](C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)
    S(=O)(=O)c3ccc(cc3)OC; COc1ccc(cc1)[S](=
    O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2
    )NC(=O)O[C@@H]3CCOCOC3; O=S(=O)(c1ccc(OC
    )cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc
    3ccccc3    		 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
    20731
    G56    		 6 C18 H16 F3 N O5 InChI=1S/C18H16F3NO5/c19-
    18(20,21)27-14-8-6-13(7-9
    -14)26-11-16(23)22-15(17(
    24)25)10-12-4-2-1-3-5-12/
    h1-9,15H,10-11H2,(H,22,23
    )(H,24,25)/t15-/m0/s1;
    BLLJCGYPRKIGQL-HNNXBMFYSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)COc2ccc(c
    c2)OC(F)(F)F; OC(=O)[CH](Cc1ccccc1)NC(=O
    )COc2ccc(OC(F)(F)F)cc2; OC(=O)[C@H](Cc1c
    cccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2; c1ccc
    (cc1)CC(C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F
    )F    		 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
    20732
    G57    		 5 C26 H23 F3 N4 O3 InChI=1S/C26H23F3N4O3/c1-
    13(2)25(20(12-30)23(31)36
    -24-22(25)14(3)32-33-24)1
    8-9-17(10-19(11-18)26(27,
    28)29)16-6-4-5-15(7-16)8-
    21(34)35/h4-7,9-11,13H,8,
    31H2,1-3H3,(H,32,33)(H,34
    ,35)/t25-/m0/s1;
    DBCDVNKPJCGLLK-VWLOTQADSA-N    		 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(
    O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C
    )[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=
    O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(
    n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)
    c4cccc(c4)CC(=O)O)C(C)C)C#N)N; Cc1c2c(n[
    nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc
    (c4)CC(=O)O)C(C)C)C#N)N    		 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
    20733
    G58
    CHEMBL1092952
    ZINC000044460361    		 1 C25 H23 Cl F N3 O4 S2 InChI=1S/C25H23ClFN3O4S2/
    c1-29-16-25(28-17-29)36(3
    3,34)30(15-22-23(26)7-4-8
    -24(22)27)14-18-9-11-19(1
    2-10-18)20-5-3-6-21(13-20
    )35(2,31)32/h3-13,16-17H,
    14-15H2,1-2H3;
    AYVVQXQFVKEXMX-UHFFFAOYSA-N    		 Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cc
    cc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F; Cn1cnc(
    c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S]
    (C)(=O)=O)Cc4c(F)cccc4Cl; Cn1cc(nc1)S(=O
    )(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)C
    c4c(cccc4Cl)F    		 N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide
    20734
    G59
    ZINC000263620330    		 3 C23 H25 F N4 O InChI=1S/C23H25FN4O/c1-3-
    16-4-8-18(9-5-16)21-12-15
    (2)28-22(27-21)20(14-26-2
    8)23(29)25-13-17-6-10-19(
    24)11-7-17/h4-11,14-15,21
    ,27H,3,12-13H2,1-2H3,(H,2
    5,29)/t15-,21-/m1/s1;
    CVQMYJIZDVAJAR-QVKFZJNVSA-N    		 O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc
    4ccc(cc4)F; CCc1ccc(cc1)[C@H]2C[C@H](n3c
    (c(cn3)C(=O)NCc4ccc(cc4)F)N2)C; CCc1ccc(
    cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F
    )cc4)c3N2; CCc1ccc(cc1)[CH]2C[CH](C)n3nc
    c(C(=O)NCc4ccc(F)cc4)c3N2; CCc1ccc(cc1)C
    2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C    		 (5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    20735
    G5A
    CHEMBL1163073
    ZINC000014967098    		 19 C12 H17 N7 O7 S InChI=1S/C12H17N7O7S/c13-
    1-6(20)18-27(23,24)25-2-5
    -8(21)9(22)12(26-5)19-4-1
    7-7-10(14)15-3-16-11(7)19
    /h3-5,8-9,12,21-22H,1-2,1
    3H2,(H,18,20)(H2,14,15,16
    )/t5-,8-,9-,12-/m1/s1;
    AMWPZASLDLLQFT-JJNLEZRASA-N    		 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)CN; NCC(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N
    C(=O)CN)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)C
    N)O)O)N; NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]
    ([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-(glycylsulfamoyl)adenosine
    20736
    G5B    		 2 C20 H29 Cl2 N O3 InChI=1S/C20H29Cl2NO3/c1-
    10-5-6-15-19(2,3)17(22)13
    (21)9-20(15,4)12(10)8-14(
    24)11-7-16(25)23-18(11)26
    /h11-15,17,24H,1,5-9H2,2-
    4H3,(H,23,25,26)/t11-,12+
    ,13+,14+,15+,17-,20-/m1/s
    1;
    PPKXULKLJJFMKB-RHKPTJIRSA-N    		 CC1(C)[C@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H]
    (C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)CC[C@@H
    ]12; CC1(C)[CH](Cl)[CH](Cl)C[C]2(C)[CH](
    C[CH](O)[CH]3CC(=O)NC3=O)C(=C)CC[CH]12;
    C[C@]12C[C@@H]([C@H](C([C@@H]1CCC(=C)[C@
    @H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)(C)C)Cl)
    Cl; CC1(C2CCC(=C)C(C2(CC(C1Cl)Cl)C)CC(C3
    CC(=O)NC3=O)O)C    		 (3~{R})-3-[(1~{S})-2-[(1~{S},4~{a}~{R},6~{S},7~{S},8~{a}~{R})-6,7-bis(chloranyl)-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    20737
    G5C
    CHEMBL5092259    		 1 C19 H19 N7 O2 InChI=1S/C19H19N7O2/c1-21
    -17-16-11(9-20)10-22-18(1
    6)25-19(24-17)23-13-6-5-1
    2(8-14(13)28-2)26-7-3-4-1
    5(26)27/h5-6,8,10H,3-4,7H
    2,1-2H3,(H3,21,22,23,24,2
    5);
    MOBTUTZGYGGLCO-UHFFFAOYSA-N    		 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC
    4=O)C#N; CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)n
    c4[nH]cc(C#N)c14    		 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    20738
    G5D
    CHEMBL4519857    		 1 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c1-2-
    23-20(30)14-3-5-15(6-4-14
    )25-21-24-10-8-18(26-21)2
    7-12-17-11-16(27)13-28(17
    )19(29)7-9-22/h3-6,8,10,1
    6-17H,2,7,11-13H2,1H3,(H,
    23,30)(H,24,25,26)/t16-,1
    7-/m0/s1;
    YUJXKTRZTBIDCL-IRXDYDNUSA-N    		 CCNC(=O)c1ccc(Nc2nccc(n2)N3C[C@@H]4C[C@H
    ]3CN4C(=O)CC#N)cc1; CCNC(=O)c1ccc(Nc2ncc
    c(n2)N3C[CH]4C[CH]3CN4C(=O)CC#N)cc1; CCN
    C(=O)c1ccc(cc1)Nc2nccc(n2)N3C[C@@H]4C[C@
    H]3CN4C(=O)CC#N; CCNC(=O)c1ccc(cc1)Nc2nc
    cc(n2)N3CC4CC3CN4C(=O)CC#N; N4(c1nc(ncc1
    )Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N
    )=O    		 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
    20739
    G5E    		 1 C14 H10 F N3 O2 S InChI=1S/C14H10FN3O2S/c15
    -10-3-1-2-4-11(10)18-13(1
    6-17-14(18)21)9-6-5-8(19)
    7-12(9)20/h1-7,19-20H,(H,
    17,21);
    UAZGBVUYMVWWQS-UHFFFAOYSA-N    		 c1ccc(c(c1)N2C(=NNC2=S)c3ccc(cc3O)O)F; O
    c1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F    		 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
    20740
    G5F    		 4 C23 H47 N O24 P2 InChI=1S/C23H47NO24P2/c1-
    9(28)24-17-22(38)21(37)15
    (4-27)47-23(17)48-16(8-46
    -50(41,42)44-6-13(32)19(3
    5)11(30)3-26)20(36)14(33)
    7-45-49(39,40)43-5-12(31)
    18(34)10(29)2-25/h10-23,2
    5-27,29-38H,2-8H2,1H3,(H,
    24,28)(H,39,40)(H,41,42)/
    t10-,11?,12+,13-,14-,15+,
    16+,17+,18-,19+,20-,21+,2
    2+,23-/m0/s1;
    CTFVIOIQZHDZBZ-OLJBVLMTSA-N    		 CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)OCC(C(C(C
    O)O)O)O)C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O
    )O)CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](
    O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(=O)OC
    [C@H](O)[C@H](O)C(O)CO)[C@@H](O)[C@@H](O
    )CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](
    O)CO; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O
    [C@H]1O[C@H](COP(=O)(O)OC[C@@H]([C@@H]([
    C@H](CO)O)O)O)[C@H]([C@H](COP(=O)(O)OC[C
    @H]([C@H]([C@H](CO)O)O)O)O)O)CO)O)O; CC(
    =O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[C
    H](CO[P](O)(=O)OC[CH](O)[CH](O)C(O)CO)[C
    H](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)
    [CH](O)CO    		 [(2~{S},3~{S},4~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[[(2~{S},3~{R})-2,3-bis(oxidanyl)butoxy]-oxidanyl-phosphoryl]oxy-2,3-bis(oxidanyl)pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
    20741
    G5G    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-6(11
    ,3-8)2-4(7)5(9)10/h4,8,11
    H,2-3,7H2,1H3,(H,9,10)/t4
    -,6-/m0/s1;
    ASHXMQKUZGLXMR-NJGYIYPDSA-N    		 C[C@@](O)(CO)C[C@H](N)C(O)=O; C[C](O)(CO
    )C[CH](N)C(O)=O; CC(CC(C(=O)O)N)(CO)O; C
    [C@](C[C@@H](C(=O)O)N)(CO)O; C(CC(N)C(O)
    =O)(CO)(C)O    		 (2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid
    20742
    G5H    		 2 C13 H18 N4 O11 S InChI=1S/C13H18N4O11S/c14
    -5(3-8(19)20)11(23)16-29(
    25,26)27-4-6-9(21)10(22)1
    2(28-6)17-2-1-7(18)15-13(
    17)24/h1-2,5-6,9-10,12,21
    -22H,3-4,14H2,(H,16,23)(H
    ,19,20)(H,15,18,24)/t5-,6
    +,9+,10+,12+/m0/s1;
    PZIPESDCQNILCW-TUVSRKGYSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O
    )O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COS(=O)(
    =O)NC(=O)C(CC(=O)O)N)O)O; N[CH](CC(O)=O)
    C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)N2C=CC(=O)NC2=O; N[C@@H](CC(O)=O)C(=
    O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)N2C=CC(=O)NC2=O    		 5'-O-(N-(L-aspartyl)-sulfamoyl)uridine
    20743
    G5J    		 1 C11 H18 N5 O14 P3 InChI=1S/C11H18N5O14P3/c1
    -26-31(20,21)29-33(24,25)
    30-32(22,23)27-2-4-6(17)7
    (18)10(28-4)16-3-13-5-8(1
    6)14-11(12)15-9(5)19/h3-4
    ,6-7,10,17-18H,2H2,1H3,(H
    ,20,21)(H,22,23)(H,24,25)
    (H3,12,14,15,19)/t4-,6-,7
    -,10-/m1/s1;
    DJZJYVFASQUZKQ-KQYNXXCUSA-N    		 CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]
    1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc
    23; COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O
    )N)O)O; CO[P](O)(=O)O[P](O)(=O)O[P](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    C(=O)N=C(N)Nc23; COP(=O)(O)OP(=O)(O)OP(=
    O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)
    O; C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)O
    P(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N    		 5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
    20744
    G5K
    ZINC000095920613    		 3 C22 H26 N8 O2 S InChI=1S/C22H26N8O2S/c1-2
    -19(31)30-7-5-15(14-30)24
    -21-25-16(13-29-8-10-32-1
    1-9-29)12-18(27-21)28-22-
    26-17-4-3-6-23-20(17)33-2
    2/h2-4,6,12,15H,1,5,7-11,
    13-14H2,(H2,24,25,26,27,2
    8)/t15-/m0/s1;
    LZANMDGKZJPQIB-HNNXBMFYSA-N    		 C=CC(=O)N1CC[C@@H](C1)Nc2nc(cc(n2)Nc3nc4
    cccnc4s3)CN5CCOCC5; C=CC(=O)N1CC[C@@H](C
    1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2;
    O=C(\C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s
    2)CN4CCOCC4)C5; C=CC(=O)N1CC[CH](C1)Nc2n
    c(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2; C=CC(=
    O)N1CCC(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN
    5CCOCC5    		 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
    20745
    G5L
    CHEMBL2442509
    ZINC000096286386    		 1 C18 H15 N O4 InChI=1S/C18H15NO4/c1-19(
    11-12-5-3-2-4-6-12)14-8-7
    -13-9-15(17(20)21)18(22)2
    3-16(13)10-14/h2-10H,11H2
    ,1H3,(H,20,21);
    XTKDQPFUOFAMRL-UHFFFAOYSA-N    		 CN(Cc1ccccc1)c2ccc3C=C(C(O)=O)C(=O)Oc3c2
    ; CN(Cc1ccccc1)c2ccc3c(c2)OC(=O)C(=C3)C(
    =O)O    		 7-[methyl-(phenylmethyl)amino]-2-oxidanylidene-chromene-3-carboxylic acid
    20746
    G5M
    ZINC000064634061    		 1 C13 H22 N2 O10 S InChI=1S/C13H22N2O10S/c14
    -4(3-26)11(21)15-8-10(20)
    9(19)6(2-16)25-13(8)24-5(
    12(22)23)1-7(17)18/h4-6,8
    -10,13,16,19-20,26H,1-3,1
    4H2,(H,15,21)(H,17,18)(H,
    22,23)/t4-,5-,6+,8+,9+,10
    +,13-/m0/s1;
    UHNHELGKNQMNGF-AOQKXWSCSA-N    		 N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O
    )[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=
    O; C(NC1C(OC(CC(O)=O)C(O)=O)OC(C(O)C1O)C
    O)(C(CS)N)=O; C(C1C(C(C(C(O1)OC(CC(=O)O)
    C(=O)O)NC(=O)C(CS)N)O)O)O; N[CH](CS)C(=O
    )N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]
    (CC(O)=O)C(O)=O; C([C@@H]1[C@H]([C@@H]([
    C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(
    =O)[C@H](CS)N)O)O)O    		 (2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
    20747
    G5N    		 2 C13 H19 N5 O10 S InChI=1S/C13H19N5O10S/c14
    -5(3-8(19)20)11(23)17-29(
    25,26)27-4-6-9(21)10(22)1
    2(28-6)18-2-1-7(15)16-13(
    18)24/h1-2,5-6,9-10,12,21
    -22H,3-4,14H2,(H,17,23)(H
    ,19,20)(H2,15,16,24)/t5-,
    6+,9+,10+,12+/m0/s1;
    QNLPAFNBQADGSM-TUVSRKGYSA-N    		 N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N; N[C@@
    H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N; C1=
    CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](
    O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O;
    C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)
    NC(=O)C(CC(=O)O)N)O)O    		 5'-O-(N-(L-aspartyl)-sulfamoyl)cytidine
    20748
    G5O
    CHEMBL5303435    		 1 C20 H14 Cl N O5 S InChI=1S/C20H14ClNO5S/c21
    -17-11-10-14(28(26,27)13-
    6-2-1-3-7-13)12-16(17)19(
    23)22-18-9-5-4-8-15(18)20
    (24)25/h1-12H,(H,22,23)(H
    ,24,25);
    CLAUJSRBKSRTGQ-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3cc
    ccc3C(=O)O)Cl; OC(=O)c1ccccc1NC(=O)c2cc(
    ccc2Cl)[S](=O)(=O)c3ccccc3    		 2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid
    20749
    G5P
    ZINC000261495500    		 9 C20 H29 N10 O23 P5 InChI=1S/C20H29N10O23P5/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-12(33)10(31)6(4
    8-18)1-46-54(36,37)50-56(
    40,41)52-58(44,45)53-57(4
    2,43)51-55(38,39)47-2-7-1
    1(32)13(34)19(49-7)30-5-2
    6-9-16(30)27-20(22)28-17(
    9)35/h3-7,10-13,18-19,31-
    34H,1-2H2,(H,36,37)(H,38,
    39)(H,40,41)(H,42,43)(H,4
    4,45)(H2,21,23,24)(H3,22,
    27,28,35)/t6-,7-,10-,11-,
    12-,13-,18-,19-/m1/s1;
    CNMILLPGDWDFCZ-INFSMZHSSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc
    6c(N)ncnc56)[CH](O)[CH]3O; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@
    ](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](
    =O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](
    [C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4
    C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@
    @](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@]
    (O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H]
    (O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C
    @H]3O    		 P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE
    20750
    G5Q    		 2 C14 H20 N4 O11 S InChI=1S/C14H20N4O11S/c1-
    17-8(19)2-3-18(14(17)25)1
    3-11(23)10(22)7(29-13)5-2
    8-30(26,27)16-12(24)6(15)
    4-9(20)21/h2-3,6-7,10-11,
    13,22-23H,4-5,15H2,1H3,(H
    ,16,24)(H,20,21)/t6-,7+,1
    0+,11+,13+/m0/s1;
    ICPNIEAOMPRPLI-MQZAXFGZSA-N    		 CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)
    NC(=O)C(CC(=O)O)N)O)O; CN1C(=O)C=CN(C1=O
    )[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O
    )NC(=O)[C@H](CC(=O)O)N)O)O; CN1C(=O)C=CN
    ([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC
    (O)=O)[CH](O)[CH]2O)C1=O; CN1C(=O)C=CN([
    C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N
    )CC(O)=O)[C@@H](O)[C@H]2O)C1=O    		 5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine
    20751
    G5R
    CHEMBL5092802    		 4 C27 H41 N5 O4 InChI=1S/C27H41N5O4/c1-22
    -19-28-21-31(22)11-5-10-2
    9-27(33)32(20-23-6-3-4-7-
    23)24-8-9-25(26(18-24)34-
    2)36-17-14-30-12-15-35-16
    -13-30/h8-9,18-19,21,23H,
    3-7,10-17,20H2,1-2H3,(H,2
    9,33);
    FVTOUNXWAFKVHI-UHFFFAOYSA-N    		 COc1cc(ccc1OCCN2CCOCC2)N(CC3CCCC3)C(=O)N
    CCCn4cncc4C; Cc1cncn1CCCNC(=O)N(CC2CCCC2
    )c3ccc(c(c3)OC)OCCN4CCOCC4    		 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
    20752
    G5T    		 1 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c18-1
    3-4-1-3-12(11-13)14-5-2-6
    -15(16-14)17-7-9-19-10-8-
    17/h1-6,11,18H,7-10H2;
    HHRAPFSCLJQTTE-UHFFFAOYSA-N    		 Oc1cccc(c1)c2cccc(n2)N3CCOCC3; c1cc(cc(c
    1)O)c2cccc(n2)N3CCOCC3    		 3-(6-morpholin-4-ylpyridin-2-yl)phenol
    20753
    G5U    		 4 C27 H42 N6 O3 InChI=1S/C27H42N6O3/c1-5-
    25(34)30-27-29-22-18-24(3
    6-16-8-13-32-11-6-7-12-32
    )23(35-4)17-21(22)26(31-2
    7)28-20-9-14-33(15-10-20)
    19(2)3/h17-20H,5-16H2,1-4
    H3,(H2,28,29,30,31,34);
    GCPRIPZOIVSIDT-UHFFFAOYSA-N    		 CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CC
    CC4)c(OC)cc32)CC1; CCC(=O)Nc1nc2cc(c(cc2
    c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4; CC
    C(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OC
    CCN4CCCC4)cc3n1    		 N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
    20754
    G5V
    CHEMBL1650617    		 1 C7 H6 O5 InChI=1S/C7H6O5/c1-3-5(7(
    10)11)6(9)4(8)2-12-3/h2,8
    H,1H3,(H,10,11);
    NFPVFWUVBGEVHR-UHFFFAOYSA-N    		 CC1=C(C(=O)C(=CO1)O)C(=O)O; CC1=C(C(O)=O
    )C(=O)C(=CO1)O; O=C(O)C1=C(OC=C(C1=O)O)C    		 5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
    20755
    G5W
    CHEMBL4632838    		 1 C15 H17 N3 O3 S InChI=1S/C15H17N3O3S/c1-8
    (16)14(20)18-15-17-12(9(2
    )19)13(22-15)10-5-4-6-11(
    7-10)21-3/h4-8H,16H2,1-3H
    3,(H,17,18,20)/t8-/m1/s1;
    RXAAAHIWJRPSEA-MRVPVSSYSA-N    		 COc1cccc(c1)c2sc(NC(=O)[C@@H](C)N)nc2C(C
    )=O; CC(C(=O)Nc1nc(c(s1)c2cccc(c2)OC)C(=
    O)C)N; C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)
    OC)C(=O)C)N; COc1cccc(c1)c2sc(NC(=O)[CH]
    (C)N)nc2C(C)=O    		 (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
    20756
    G5X    		 1 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c22-1
    9(27)16-13-26(18-7-11-24-
    20(23)25-18)17-12-14(4-5-
    15(16)17)6-10-21(28)8-2-1
    -3-9-21/h4-5,7,11-13,28H,
    1-3,8-9H2,(H2,22,27)(H2,2
    3,24,25);
    SXXLXIJRUAJXGS-UHFFFAOYSA-N    		 c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4c
    cnc(n4)N; NC(=O)c1cn(c2ccnc(N)n2)c3cc(cc
    c13)C#CC4(O)CCCCC4    		 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
    20757
    G5Y
    CHEMBL109448
    ZINC000026973446    		 1 C6 H4 O5 InChI=1S/C6H4O5/c7-3-1-2-
    11-5(4(3)8)6(9)10/h1-2,8H
    ,(H,9,10);
    XZUDOWCTKOXYCZ-UHFFFAOYSA-N    		 OC(=O)C1=C(O)C(=O)C=CO1; O=C(O)C=1OC=CC(
    C=1O)=O; C1=COC(=C(C1=O)O)C(=O)O    		 3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
    20758
    G5Z
    CHEMBL4645614    		 2 C13 H14 N4 O2 S InChI=1S/C13H14N4O2S/c1-7
    (14)12(19)17-13-16-10(8(2
    )18)11(20-13)9-4-3-5-15-6
    -9/h3-7H,14H2,1-2H3,(H,16
    ,17,19)/t7-/m1/s1;
    KLVIQLBTZDKJSI-SSDOTTSWSA-N    		 C[C@@H](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=
    O; C[C@H](C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)
    C)N; CC(C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)
    N; C[CH](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)
    =O    		 (2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
    20759
    G60
    ZINC000000129247    		 4 C11 H13 Cl N2 InChI=1S/C11H13ClN2/c1-7-
    9(4-5-13)10-6-8(12)2-3-11
    (10)14-7/h2-3,6,14H,4-5,1
    3H2,1H3;
    PPPQHAMKVHECAL-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2[nH]1)Cl)CCN; Cc1[nH]c2ccc
    (Cl)cc2c1CCN    		 2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine
    20760
    G61
    CHEMBL3581673
    ZINC000263620235    		 2 C34 H46 N2 O8 S InChI=1S/C34H46N2O8S/c1-2
    3(2)21-36(45(39,40)30-14-
    12-27(41-6)13-15-30)22-32
    (37)31(35-33(38)44-34(3,4
    )5)17-24-10-9-11-25(16-24
    )26-18-28(42-7)20-29(19-2
    6)43-8/h9-16,18-20,23,31-
    32,37H,17,21-22H2,1-8H3,(
    H,35,38)/t31-,32+/m0/s1;
    AHYAGCXJMLLYGM-AJQTZOPKSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)O
    C(C)(C)C; O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(
    Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(
    C)C)O)CC(C)C; CC(C)CN(CC(C(Cc1cccc(c1)c2
    cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=
    O)c3ccc(cc3)OC; COc1ccc(cc1)[S](=O)(=O)N
    (CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(
    OC)cc(OC)c3)NC(=O)OC(C)(C)C; CC(C)CN(C[C
    @H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC
    (=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC    		 tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
    20761
    G62    		 1 C17 H17 N O2 InChI=1S/C17H17NO2/c19-14
    -4-1-3-12(9-14)15-5-2-6-1
    6(18-15)17-7-8-20-11-13(1
    7)10-17/h1-6,9,13,19H,7-8
    ,10-11H2/t13-,17+/m1/s1;
    LKFXAVVNPRARMY-DYVFJYSZSA-N    		 Oc1cccc(c1)c2cccc(n2)[C]34CCOC[CH]3C4; c
    1cc(cc(c1)O)c2cccc(n2)[C@]34CCOC[C@H]3C4
    ; c1cc(cc(c1)O)c2cccc(n2)C34CCOCC3C4; Oc
    1cccc(c1)c2cccc(n2)[C@]34CCOC[C@H]3C4    		 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
    20762
    G63    		 1 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-3-1
    -8-4(2-9)6(11)5(3)10/h3-6
    ,8-11H,1-2,7H2/t3-,4-,5-,
    6-/m1/s1;
    GFTGLZPGRKFGDU-KVTDHHQDSA-N    		 N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O; C1
    [C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)N; N[
    CH]1CN[CH](CO)[CH](O)[CH]1O; C1C(C(C(C(N
    1)CO)O)O)N    		 mannose-alpha-1,3-2-aminodeoxymannojirimycin
    20763
    G64
    CHEMBL3627880
    ZINC000068203929    		 2 C37 H46 N4 O7 S InChI=1S/C37H46N4O7S/c1-2
    4(2)21-41(49(45,46)32-15-
    13-31(47-7)14-16-32)23-35
    (42)33(19-28-11-9-8-10-12
    -28)39-36(43)29-17-25(3)1
    8-30(20-29)37(44)40(6)22-
    34-26(4)48-27(5)38-34/h8-
    18,20,24,33,35,42H,19,21-
    23H2,1-7H3,(H,39,43)/t33-
    ,35+/m0/s1;
    VYTQZAGDUBREEP-QWOOXDRHSA-N    		 Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O
    )NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc
    (cc4)OC)O; c4(ccc(S(=O)(N(CC(O)C(NC(=O)c
    1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccc
    cc3)CC(C)C)=O)cc4)OC; COc1ccc(cc1)[S](=O
    )(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(
    =O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C; C
    c1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O)
    N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)
    (=O)c4ccc(cc4)OC)O; COc1ccc(cc1)[S](=O)(
    =O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC
    (=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C    		 N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide
    20764
    G65
    CHEMBL1908391
    DB11526
    ZINC000034177219    		 3 C28 H30 N6 O S InChI=1S/C28H30N6OS/c1-20
    -5-10-24(16-25(20)31-28-3
    2-26(19-36-28)23-4-3-11-2
    9-17-23)30-27(35)22-8-6-2
    1(7-9-22)18-34-14-12-33(2
    )13-15-34/h3-11,16-17,19H
    ,12-15,18H2,1-2H3,(H,30,3
    5)(H,31,32);
    WJEOLQLKVOPQFV-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc
    (cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc2
    )C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3    		 Masitinib
    20765
    G67
    CHEMBL4213970    		 1 C37 H41 N9 O3 S InChI=1S/C37H41N9O3S/c1-2
    4(2)49-32-12-9-28(20-38-3
    2)34-30-19-29(10-11-31(30
    )41-42-34)40-36(48)37(50-
    4)15-18-45(22-37)21-33(47
    )46-16-13-26(14-17-46)25-
    5-7-27(8-6-25)35-39-23-44
    (3)43-35/h5-13,19-20,23-2
    4H,14-18,21-22H2,1-4H3,(H
    ,40,48)(H,41,42)/t37-/m0/
    s1;
    KPQQGHGDBBJGFA-QNGWXLTQSA-N    		 O=C(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4C
    C(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7
    )OC(C)C; CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]
    n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)
    c6ccc(cc6)c7ncn(n7)C)SC; CC(C)Oc1ccc(cn1
    )c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O
    )N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC; CS[
    C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn
    (C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C
    )nc7)c6c5; CS[C@]1(CCN(CC(=O)N2CCC(=CC2)
    c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]
    nc(c7ccc(OC(C)C)nc7)c6c5    		 (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
    20766
    G68    		 1 C16 H17 N O2 InChI=1S/C16H17NO2/c18-14
    -4-1-3-13(11-14)16-6-2-5-
    15(17-16)12-7-9-19-10-8-1
    2/h1-6,11-12,18H,7-10H2;
    JWOOVEVAKYLUGG-UHFFFAOYSA-N    		 Oc1cccc(c1)c2cccc(n2)C3CCOCC3; c1cc(cc(c
    1)O)c2cccc(n2)C3CCOCC3    		 3-[6-(oxan-4-yl)pyridin-2-yl]phenol
    20767
    G69
    CHEMBL1232932
    ZINC000058638905    		 1 C18 H22 F3 N3 O3 S InChI=1S/C18H22F3N3O3S/c1
    -11(2)28(26,27)23-16-6-13
    -4-3-12(5-14(13)7-16)8-24
    -9-15(10-25)17(22-24)18(1
    9,20)21/h3-5,9,11,16,23,2
    5H,6-8,10H2,1-2H3/t16-/m0
    /s1;
    QMPOXUWXLXEAHD-INIZCTEOSA-N    		 CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cn3cc(
    c(n3)C(F)(F)F)CO; O=S(=O)(NC3Cc1c(cc(cc1
    )Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C; CC(C)S
    (=O)(=O)NC1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(
    F)F)CO; CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn
    3cc(CO)c(n3)C(F)(F)F)cc2C1; CC(C)[S](=O)
    (=O)N[CH]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)
    cc2C1    		 N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de;
    (S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamid e
    20768
    G6A
    CHEMBL522579
    DB07811
    ZINC000033969098    		 1 C21 H21 N3 O2 InChI=1S/C21H21N3O2/c1-12
    -4-5-15(20(25)22-17-7-8-1
    7)11-19(12)18-9-6-16(10-1
    3(18)2)21-24-23-14(3)26-2
    1/h4-6,9-11,17H,7-8H2,1-3
    H3,(H,22,25);
    UBVTVSINEVHYSY-UHFFFAOYSA-N    		 O=C(NC1CC1)c2cc(c(cc2)C)c4c(cc(c3nnc(o3)
    C)cc4)C; Cc1ccc(cc1c2ccc(cc2C)c3nnc(o3)C
    )C(=O)NC4CC4; Cc1oc(nn1)c2ccc(c(C)c2)c3c
    c(ccc3C)C(=O)NC4CC4    		 N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
    20769
    G6B
    CHEMBL4635290    		 1 C14 H16 N4 O2 S InChI=1S/C14H16N4O2S/c1-7
    (15)13(20)18-14-17-11(8(2
    )19)12(21-14)9-4-3-5-10(1
    6)6-9/h3-7H,15-16H2,1-2H3
    ,(H,17,18,20)/t7-/m1/s1;
    NZFSZJLKZIHQBY-SSDOTTSWSA-N    		 C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)N)C(=O)
    C)N; C[CH](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1
    )C(C)=O; C[C@@H](N)C(=O)Nc1sc(c2cccc(N)c
    2)c(n1)C(C)=O; CC(C(=O)Nc1nc(c(s1)c2cccc
    (c2)N)C(=O)C)N    		 (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
    20770
    G6C
    ZINC000013527001    		 4 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-1-2
    -5(8)6-3-4/h1-3,7H,(H,6,8
    );
    CHGPEDOMXOLANF-UHFFFAOYSA-N    		 C1=CC(=O)NC=C1O; OC1=CNC(=O)C=C1 5-oxidanyl-1H-pyridin-2-one
    20771
    G6D
    DB03773
    ZINC000002042980    		 21 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5-,6+/m1/s
    1;
    SHZGCJCMOBCMKK-DVKNGEFBSA-N    		 C1(C(O)C(O)C(O)C(O1)C)O; CC1C(C(C(C(O1)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H]
    (O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O
    )[CH]1O; C[C@H]1O[C@H](O)[C@H](O)[C@@H](
    O)[C@@H]1O    		 alpha-D-quinovopyranose;
    alpha-D-quinovose;
    6-deoxy-alpha-D-glucopyranose;
    D-quinovose;
    quinovose;
    6-DEOXY-ALPHA-D-GLUCOSE
    20772
    G6E
    CHEMBL4640214    		 3 C13 H15 N5 O2 S InChI=1S/C13H15N5O2S/c1-6
    (14)12(20)18-13-17-10(7(2
    )19)11(21-13)8-3-9(15)5-1
    6-4-8/h3-6H,14-15H2,1-2H3
    ,(H,17,18,20)/t6-/m1/s1;
    DVUMUHRRODTQIU-ZCFIWIBFSA-N    		 C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)
    =O; CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)
    C)N; C[C@H](C(=O)Nc1nc(c(s1)c2cc(cnc2)N)
    C(=O)C)N; C[C@@H](N)C(=O)Nc1sc(c2cncc(N)
    c2)c(n1)C(C)=O    		 (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
    20773
    G6F    		 5 C26 H25 F N4 O3 InChI=1S/C26H25FN4O3/c1-1
    4(2)26(21(13-28)24(29)34-
    25-23(26)15(3)30-31-25)19
    -10-18(11-20(27)12-19)17-
    6-4-5-16(9-17)7-8-22(32)3
    3/h4-6,9-12,14H,7-8,29H2,
    1-3H3,(H,30,31)(H,32,33)/
    t26-/m0/s1;
    MGFALDRJNSGSKD-SANMLTNESA-N    		 CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c
    3)C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C)[C@]1
    (c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)
    Oc4n[nH]c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C
    ([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)
    C(C)C)C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc
    (cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N    		 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid
    20774
    G6G
    CHEMBL1214254
    ZINC000039260281    		 2 C35 H37 N9 O2 InChI=1S/C35H37N9O2/c1-24
    -6-11-28(39-34(45)26-9-7-
    25(8-10-26)22-44-19-17-43
    (2)18-20-44)21-31(24)41-3
    2-30(5-4-16-36-32)33-37-2
    3-38-35(42-33)40-27-12-14
    -29(46-3)15-13-27/h4-16,2
    1,23H,17-20,22H2,1-3H3,(H
    ,36,41)(H,39,45)(H,37,38,
    40,42);
    GYWHBDTXHKFFLF-UHFFFAOYSA-N    		 COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c
    5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1; O=C(Nc4
    ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c
    4)C)c5ccc(cc5)CN6CCN(CC6)C; Cc1ccc(cc1Nc
    2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c
    5ccc(cc5)CN6CCN(CC6)C    		 N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    20775
    G6H
    ZINC000039260228    		 1 C32 H28 F3 N7 O4 InChI=1S/C32H28F3N7O4/c1-
    18-10-11-21(39-30(43)19-7
    -5-8-20(13-19)32(33,34)35
    )14-24(18)41-28-23(9-6-12
    -36-28)29-37-17-38-31(42-
    29)40-22-15-25(44-2)27(46
    -4)26(16-22)45-3/h5-17H,1
    -4H3,(H,36,41)(H,39,43)(H
    ,37,38,40,42);
    SNOVXGXKOHJZJH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5
    ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4; C
    c1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(
    c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F; CO
    c1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cc
    cc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC    		 N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
    20776
    G6I
    ZINC000044459879    		 2 C30 H24 F3 N7 O2 InChI=1S/C30H24F3N7O2/c1-
    18-8-9-22(37-28(41)19-5-3
    -6-20(15-19)30(31,32)33)1
    6-25(18)39-26-24(7-4-14-3
    4-26)27-35-17-36-29(40-27
    )38-21-10-12-23(42-2)13-1
    1-21/h3-17H,1-2H3,(H,34,3
    9)(H,37,41)(H,35,36,38,40
    );
    FLZNVZVIUIDCOF-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc
    4)OC)NC(=O)c5cccc(c5)C(F)(F)F; COc1ccc(N
    c2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)
    C(F)(F)F)ccc4C)cc1; FC(F)(F)c1cccc(c1)C(
    =O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4c
    cc(OC)cc4    		 N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide
    20777
    G6J    		 2 C19 H23 F2 N5 O2 InChI=1S/C19H23F2N5O2/c1-
    4-6-25-11(3)18(28)26(7-5-
    2)15-10-22-19(24-17(15)25
    )23-12-8-13(20)16(27)14(2
    1)9-12/h8-11,27H,4-7H2,1-
    3H3,(H,22,23,24)/t11-/m1/
    s1;
    OQSCAKQGDHBTSX-LLVKDONJSA-N    		 CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(
    c(c(c3)F)O)F; CCCN1[C@H](C)C(=O)N(CCC)c2
    cnc(Nc3cc(F)c(O)c(F)c3)nc12; c3(F)cc(Nc1
    nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F;
    CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c
    3)F)O)F; CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc
    3cc(F)c(O)c(F)c3)nc12    		 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one
    20778
    G6K
    ZINC000095921174    		 2 C22 H28 N8 O2 S InChI=1S/C22H28N8O2S/c1-2
    -19(31)30-7-5-15(14-30)24
    -21-25-16(13-29-8-10-32-1
    1-9-29)12-18(27-21)28-22-
    26-17-4-3-6-23-20(17)33-2
    2/h3-4,6,12,15H,2,5,7-11,
    13-14H2,1H3,(H2,24,25,26,
    27,28)/t15-/m0/s1;
    JSHRNKDQLCOTRI-HNNXBMFYSA-N    		 CCC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(
    Nc4sc5ncccc5n4)n2; CCC(=O)N1CC[C@@H](C1)
    Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5; CC
    C(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4s
    c5ncccc5n4)n2; O=C(N5CCC(Nc1nc(cc(n1)Nc2
    nc3cccnc3s2)CN4CCOCC4)C5)CC; CCC(=O)N1CC
    C(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC
    5    		 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
    20779
    G6L
    CHEMBL301265
    DB00413
    ZINC000003781664    		 1 C10 H17 N3 S InChI=1S/C10H17N3S/c1-2-5
    -12-7-3-4-8-9(6-7)14-10(1
    1)13-8/h7,12H,2-6H2,1H3,(
    H2,11,13)/t7-/m0/s1;
    FASDKYOPVNHBLU-ZETCQYMHSA-N    		 CCCN[C@H]1CCc2c(sc(n2)N)C1; CCCN[CH]1CCc
    2nc(N)sc2C1; CCCN[C@H]1CCc2nc(N)sc2C1; C
    CCNC1CCc2c(sc(n2)N)C1    		 (6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
    20780
    G6M
    CHEMBL5279278    		 0 C16 H19 Cl F N3 O4 InChI=1S/C16H19ClFN3O4/c1
    7-8-15(22)19-9-12-10-21(1
    6(23)25-12)11-1-2-14(13(1
    8)7-11)20-3-5-24-6-4-20/h
    1-2,7,12H,3-6,8-10H2,(H,1
    9,22)/t12-/m0/s1;
    BLEAWUVPPDXJFJ-LBPRGKRZSA-N    		 c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)CCl)F)N
    3CCOCC3; c1cc(c(cc1N2CC(OC2=O)CNC(=O)CCl
    )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH](
    CNC(=O)CCl)OC3=O; c1c(c(cc(c1)N2C(=O)OC(
    C2)CNC(CCl)=O)F)N3CCOCC3; Fc1cc(ccc1N2CC
    OCC2)N3C[C@H](CNC(=O)CCl)OC3=O    		 2-chloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide;
    oxazolidinone antibiotic LZD-6
    20781
    G6N    		 1 C23 H47 N O24 P2 InChI=1S/C23H47NO24P2/c1-
    9(28)24-17-22(38)21(37)15
    (4-27)47-23(17)48-16(8-46
    -50(41,42)44-6-13(32)19(3
    5)11(30)3-26)20(36)14(33)
    7-45-49(39,40)43-5-12(31)
    18(34)10(29)2-25/h10-23,2
    5-27,29-38H,2-8H2,1H3,(H,
    24,28)(H,39,40)(H,41,42)/
    t10-,11?,12+,13-,14-,15+,
    16+,17+,18-,19?,20-,21+,2
    2+,23+/m0/s1;
    CTFVIOIQZHDZBZ-PFSLZBRHSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    O[CH](CO[P](O)(=O)OC[CH](O)C(O)C(O)CO)[C
    H](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)
    [CH](O)CO; CC(=O)NC1C(C(C(OC1OC(COP(=O)(
    O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C
    (CO)O)O)O)O)O)CO)O)O; CC(=O)N[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO
    [P](O)(=O)OC[C@H](O)C(O)C(O)CO)[C@@H](O)
    [C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O
    )[C@@H](O)CO; CC(=O)N[C@@H]1[C@H]([C@@H]
    ([C@H](O[C@@H]1O[C@H](COP(=O)(O)OC[C@@H]
    ([C@H]([C@H](CO)O)O)O)[C@H]([C@H](COP(=O
    )(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)CO)
    O)O    		 [(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{R})-2-oxidanylpropoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
    20782
    G6O
    CHEMBL70565
    ZINC000025726114    		 1 C14 H19 N O3 InChI=1S/C14H19NO3/c1-2-5
    -15-6-7-17-14-11-8-10(16)
    3-4-13(11)18-9-12(14)15/h
    3-4,8,12,14,16H,2,5-7,9H2
    ,1H3/t12-,14-/m1/s1;
    YOILXOMTHPUMRG-TZMCWYRMSA-N    		 CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23; CCCN
    1CCOC2C1COc3c2cc(cc3)O; CCCN1CCO[C@H]2[C
    @H]1COc3c2cc(cc3)O; CCCN1CCO[CH]2[CH]1CO
    c3ccc(O)cc23    		 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol
    20783
    G6P
    DB02007
    ZINC000003875375    		 209 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-DVKNGEFBSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    )O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(O)
    =O)[CH](O)[CH](O)[CH]1O; O[C@H]1O[C@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O; C
    (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O)
    (O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-glucopyranose;
    ALPHA-D-GLUCOSE-6-PHOSPHATE;
    6-O-phosphono-alpha-D-glucose;
    6-O-phosphono-D-glucose;
    6-O-phosphono-glucose
    20784
    G6Q
    DB03581
    ZINC000019850142    		 56 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-3(
    8)5(10)6(11)4(9)2-15-16(1
    2,13)14/h1,3-6,8-11H,2H2,
    (H2,12,13,14)/t3-,4+,5+,6
    +/m0/s1;
    VFRROHXSMXFLSN-SLPGGIOYSA-N    		 O=P(O)(O)OCC(O)C(O)C(O)C(O)C=O; C(C(C(C(
    C(C=O)O)O)O)O)OP(=O)(O)O; C([C@H]([C@H](
    [C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O; O[C
    H](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C=
    O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O
    )[C@@H](O)C=O    		 GLUCOSE-6-PHOSPHATE
    20785
    G6R    		 2 C34 H42 F2 N4 O6 S2 InChI=1S/C34H42F2N4O6S2/c
    1-18(2)14-40(48(43,44)24-
    5-6-28-31(12-24)47-34(39-
    28)37-23-3-4-23)15-30(41)
    29(9-19-7-21(35)11-22(36)
    8-19)38-32(42)13-25-20-10
    -26-27(25)17-46-33(26)45-
    16-20/h5-8,11-12,18,20,23
    ,25-27,29-30,33,41H,3-4,9
    -10,13-17H2,1-2H3,(H,37,3
    9)(H,38,42)/t20-,25+,26-,
    27+,29+,30-,33+/m1/s1;
    BDFWTUGFCVLPRW-KVUOCWAWSA-N    		 c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC
    3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc
    (cc7F)F; CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c
    1)F)F)NC(=O)C[C@H]2[C@@H]3C[C@@H]4[C@H]2
    CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6
    )NC7CC7; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC
    (=O)CC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c
    (c5)sc(n6)NC7CC7; CC(C)CN(C[CH](O)[CH](C
    c1cc(F)cc(F)c1)NC(=O)C[CH]2[CH]3CO[CH]4O
    C[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7
    )sc6c5; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)
    cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@
    @H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)
    sc6c5    		 N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
    20786
    G6S
    ZINC000013507434    		 10 C6 H12 O9 S InChI=1S/C6H12O9S/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H,1
    1,12,13)/t2-,3+,4+,5-,6-/
    m1/s1;
    OKUVUONOJCDUJY-FPRJBGLDSA-N    		 O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C
    @H](O)[C@H]1O; C([C@@H]1[C@@H]([C@@H]([C
    @H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O; O=S(=
    O)(O)OCC1OC(O)C(O)C(O)C1O; C(C1C(C(C(C(O
    1)O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH](CO[S]
    (O)(=O)=O)[CH](O)[CH](O)[CH]1O    		 6-O-sulfo-beta-D-galactopyranose;
    D-GALACTOSE-6-SULFATE;
    6-O-sulfo-beta-D-galactose;
    6-O-sulfo-D-galactose;
    6-O-sulfo-galactose
    20787
    G6T
    CHEMBL3110226
    ZINC000103255616    		 2 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    18-23-16-14(17(24-18)27-1
    0-11-5-2-1-3-6-11)21-15(2
    2-16)12-7-4-8-13(9-12)28(
    20,25)26/h4,7-9,11H,1-3,5
    -6,10H2,(H2,20,25,26)(H3,
    19,21,22,23,24);
    XNHSEOXNPOIZSH-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc
    3OCC4CCCCC4)N; O=S(=O)(N)c4cccc(c3nc2nc(
    nc(OCC1CCCCC1)c2n3)N)c4; Nc1nc(OCC2CCCCC
    2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O    		 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
    20788
    G6U    		 1 C16 H19 F6 N O S InChI=1S/C16H19F6NOS/c1-1
    1(2)4-6-23-5-3-7-25(24)14
    -9-12(15(17,18)19)8-13(10
    -14)16(20,21)22/h3,7-11,2
    3H,4-6H2,1-2H3/b7-3+/t25-
    /m0/s1;
    YYXWITVRPMLRKC-UDFXQGOISA-N    		 CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C
    (F)(F)F; CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C
    (F)(F)F)C(F)(F)F; CC(C)CCNC/C=C/[S@](=O)
    c1cc(cc(c1)C(F)(F)F)C(F)(F)F; CC(C)CCNCC
    =CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F    		 ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
    20789
    G6V
    CHEMBL5290585    		 0 C16 H18 Cl2 F N3 O4 InChI=1S/C16H18Cl2FN3O4/c
    17-14(18)15(23)20-8-11-9-
    22(16(24)26-11)10-1-2-13(
    12(19)7-10)21-3-5-25-6-4-
    21/h1-2,7,11,14H,3-6,8-9H
    2,(H,20,23)/t11-/m0/s1;
    YEXPTKNKQPHGOQ-NSHDSACASA-N    		 c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(Cl)Cl
    )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH](
    CNC(=O)C(Cl)Cl)OC3=O; c1cc(c(cc1N2CC(OC2
    =O)CNC(=O)C(Cl)Cl)F)N3CCOCC3; c2(N1CC(CN
    C(=O)C(Cl)Cl)OC1=O)cc(c(cc2)N3CCOCC3)F;
    Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl)
    Cl)OC3=O    		 2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide;
    oxazolidinone antibiotic LZD-5
    20790
    G6W
    CHEMBL4640849    		 1 C14 H17 N5 O2 S InChI=1S/C14H17N5O2S/c1-7
    (20)10-11(8-4-9(15)6-17-5
    -8)22-13(18-10)19-12(21)1
    4(2,3)16/h4-6H,15-16H2,1-
    3H3,(H,18,19,21);
    FSRJGJACTVPIED-UHFFFAOYSA-N    		 CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2
    )N; CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(
    N)c2    		 2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide
    20791
    G6X
    ZINC000044667948    		 1 C29 H34 N2 O6 S InChI=1S/C29H34N2O6S/c1-3
    6-23-11-10-20-19-30(17-14
    -29-13-12-21(32)18-25(29)
    37-27(23)26(20)29)15-6-2-
    3-7-16-31-28(33)22-8-4-5-
    9-24(22)38(31,34)35/h4-5,
    8-13,21,25,32H,2-3,6-7,14
    -19H2,1H3/t21-,25-,29-/m0
    /s1;
    VAEMEXGGRSPJEF-LOMAHXHCSA-N    		 COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@@](C2)CC
    CCCCN5C(=O)c6ccccc6S5(=O)=O)C=C[C@@H](C4
    )O; COc1ccc2c3c1OC4C3(CCN(C2)CCCCCCN5C(=
    O)c6ccccc6S5(=O)=O)C=CC(C4)O; COc1ccc2CN
    (CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C]56
    C=C[CH](O)C[CH]5Oc1c26; O=C2c1ccccc1S(=O
    )(=O)N2CCCCCCN5Cc6c3c(OC4CC(O)C=CC34CC5)
    c(OC)cc6; COc1ccc2CN(CCCCCCN3C(=O)c4cccc
    c4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]
    5Oc1c26    		 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide;
    2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-1,2- benzisothiazol-3(2H)-one 1,1-dioxide
    20792
    G6Y
    CHEMBL3828485
    ZINC000653838797    		 6 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-4-
    21-20(22(25)28-24(26)27-2
    1)10-5-14(2)17-11-18(13-1
    9(12-17)31-3)15-6-8-16(9-
    7-15)23(29)30/h6-9,11-14H
    ,4H2,1-3H3,(H,29,30)(H4,2
    5,26,27,28)/t14-/m0/s1;
    OKJCHFXBCVXSIZ-AWEZNQCLSA-N    		 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c
    3ccc(cc3)C(=O)O; CCc1c(c(nc(n1)N)N)C#C[C
    @H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O; c1
    (nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(
    O)=O)C)N)N)CC; CCc1nc(N)nc(N)c1C#C[C@H](
    C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O; CCc1nc
    (N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(
    cc3)C(O)=O    		 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
    20793
    G6Z
    CHEMBL4640946    		 1 C15 H17 N5 O2 S InChI=1S/C15H17N5O2S/c1-8
    (21)11-12(9-5-10(16)7-18-
    6-9)23-14(19-11)20-13(22)
    15(17)3-2-4-15/h5-7H,2-4,
    16-17H2,1H3,(H,19,20,22);
    KPPWHTAJUPKUOO-UHFFFAOYSA-N    		 CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1c3cncc(N)c
    3; CC(=O)c1c(sc(n1)NC(=O)C2(CCC2)N)c3cc(
    cnc3)N    		 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
    20794
    G70    		 3 C37 H61 N5 O7 S InChI=1S/C37H61N5O7S/c1-8
    -23(4)32(41-34(45)30-16-1
    2-13-17-42(30)7)35(46)39-
    28(22(2)3)20-31(49-25(6)4
    3)36-40-29(21-50-36)33(44
    )38-27(18-24(5)37(47)48)1
    9-26-14-10-9-11-15-26/h21
    -24,26-28,30-32H,8-20H2,1
    -7H3,(H,38,44)(H,39,46)(H
    ,41,45)(H,47,48)/t23-,24-
    ,27+,28+,30+,31+,32-/m0/s
    1;
    DJCPPKXNIHCSPF-UZNIZVIGSA-N    		 CCC(C)C(C(=O)NC(CC(c1nc(cs1)C(=O)NC(CC2C
    CCCC2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3
    CCCCN3C; CC[CH](C)[CH](NC(=O)[CH]1CCCCN1
    C)C(=O)N[CH](C[CH](OC(C)=O)c2scc(n2)C(=O
    )N[CH](CC3CCCCC3)C[CH](C)C(O)=O)C(C)C; C
    C[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)
    N[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C
    @@H](CC3CCCCC3)C[C@H](C)C(O)=O)C(C)C; CC
    [C@H](C)[C@@H](C(=O)N[C@H](C[C@H](c1nc(c
    s1)C(=O)N[C@@H](CC2CCCCC2)C[C@H](C)C(=O)
    O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C    		 (2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid
    20795
    G71
    CHEMBL590740
    ZINC000045336938    		 1 C20 H23 N5 O6 S InChI=1S/C20H23N5O6S/c21-
    20-24-16-12(17(28)25-20)9
    -10(22-16)3-1-2-4-11-5-7-
    14(32-11)18(29)23-13(19(3
    0)31)6-8-15(26)27/h5,7,9,
    13H,1-4,6,8H2,(H,23,29)(H
    ,26,27)(H,30,31)(H4,21,22
    ,24,25,28)/t13-/m0/s1;
    ADFLVKAWSSGDBU-ZDUSSCGKSA-N    		 N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O)
    cc1)cc3C(N=C2N)=O; NC1=NC(=O)c2cc(CCCCc3
    sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]
    c2N1; c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O
    )N)C(=O)N[C@@H](CCC(=O)O)C(=O)O; NC1=NC(
    =O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O
    )C(O)=O)[nH]c2N1; c1cc(sc1CCCCc2cc3c([nH
    ]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O    		 N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
    20796
    G72
    CHEMBL1738808
    ZINC000066156752    		 1 C31 H44 F6 O4 InChI=1S/C31H44F6O4/c1-27
    (2,40)14-4-7-21(9-6-16-29
    (41,30(32,33)34)31(35,36)
    37)25-12-13-26-22(8-5-15-
    28(25,26)3)11-10-20-17-23
    (38)19-24(39)18-20/h10-11
    ,21,23-26,38-41H,4-5,7-9,
    12-15,17-19H2,1-3H3/b22-1
    1+/t21-,23+,24+,25+,26-,2
    8+/m0/s1;
    RAYDHJNMFBHXHA-KPUKIUDSSA-N    		 C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)
    O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC
    #CC(C(F)(F)F)(C(F)(F)F)O; FC(F)(F)C(O)(C
    #CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC
    (O)C1)\CCCC23C)C(F)(F)F; CC(C)(O)CCC[CH]
    (CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2
    C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH]
    (O)C3; CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F
    )F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)
    =C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3; C
    C12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(
    C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O    		 (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol;
    1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol;
    Gemini-0072
    20797
    G73
    ZINC000095921078    		 1 C23 H21 N7 O InChI=1S/C23H21N7O/c1-14-
    11-16(5-4-10-24)12-15(2)1
    9(14)28-23-29-21-20(25-13
    -26-21)22(30-23)27-17-6-8
    -18(31-3)9-7-17/h4-9,11-1
    3H,1-3H3,(H3,25,26,27,28,
    29,30)/b5-4+;
    IDEUQSZAIWGGSN-SNAWJCMRSA-N    		 COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc
    4nc[nH]c24)cc1; N#C\C=C\c1cc(c(c(c1)C)Nc
    2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C; Cc1cc(c
    c(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C
    )C=CC#N; Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(
    cc4)OC)[nH]cn3)C)/C=C/C#N; COc1ccc(Nc2nc
    (Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1    		 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
    20798
    G74
    ZINC000095921254    		 2 C16 H28 N2 O5 InChI=1S/C16H28N2O5/c1-5-
    22-13(19)7-6-12(10-11-8-9
    -17-14(11)20)18-15(21)23-
    16(2,3)4/h11-12H,5-10H2,1
    -4H3,(H,17,20)(H,18,21)/t
    11-,12+/m0/s1;
    VOUMGEIBLJTQJX-NWDGAFQWSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)OC(C)(C)C;
    CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC
    (C)(C)C; CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC
    (=O)OC(C)(C)C; O=C(OCC)CCC(NC(=O)OC(C)(C
    )C)CC1C(=O)NCC1    		 ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
    20799
    G75
    ZINC000098208922    		 3 C28 H35 N3 O6 InChI=1S/C28H35N3O6/c1-2-
    36-25(32)14-13-23(18-22-1
    5-16-29-26(22)33)30-27(34
    )24(17-20-9-5-3-6-10-20)3
    1-28(35)37-19-21-11-7-4-8
    -12-21/h3-12,22-24H,2,13-
    19H2,1H3,(H,29,33)(H,30,3
    4)(H,31,35)/t22-,23+,24-/
    m0/s1;
    PIZHLOUXQJUQHF-VXNXHJTFSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2
    )NC(=O)OCc3ccccc3; CCOC(=O)CC[C@H](C[C@@
    H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)O
    Cc3ccccc3; O=C(OCc1ccccc1)NC(C(=O)NC(CC2
    C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3; CCOC(=O)
    CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc
    2)NC(=O)OCc3ccccc3    		 ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
    20800
    G76    		 2 C12 H21 N2 O6 P2 InChI=1S/C12H24N2O6P2/c1-
    2-3-4-5-6-7-13-8-9-14(11-
    13)10-12(21(15,16)17)22(1
    8,19)20/h8-9,11-12H,2-7,1
    0H2,1H3,(H3-,15,16,17,18,
    19,20)/p-3;
    GQXQNORVSDKRHM-UHFFFAOYSA-K    		 CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P(
    =O)([O-])[O-]; [O-]P([O-])(=O)C(P([O-])(
    [O-])=O)C[n+]1ccn(c1)CCCCCCC; CCCCCCCn1c
    c[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-
    ])=O)c1    		 [2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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