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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    21601
    GU5    		 2 C8 H15 O9 S InChI=1S/C8H16O9S/c1-14-6
    -5(9)4(3-16-18(11,12)13)1
    7-8(10)7(6)15-2/h4-10H,3H
    2,1-2H3,(H,11,12,13)/p-1/
    t4-,5?,6+,7-,8+/m1/s1;
    SYRNRUURZIIPLL-IINKRSELSA-M    		 CO[CH]1[CH](O)O[CH](CO[S]([O-])(=O)=O)[C
    H](O)[CH]1OC; CO[C@H]1[C@@H]([C@H](O[C@@
    H]([C@@H]1OC)O)COS(=O)(=O)[O-])O; [O-]S(
    =O)(=O)OCC1OC(O)C(OC)C(OC)C1O; COC1C(C(O
    C(C1OC)O)COS(=O)(=O)[O-])O; CO[C@H]1[C@@
    H](O)O[C@H](CO[S]([O-])(=O)=O)[C@@H](O)[
    C@@H]1OC    		 2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose;
    2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucose;
    2,3-di-O-methyl-6-O-sulfonato-D-glucose;
    2,3-di-O-methyl-6-O-sulfonato-glucose
    21602
    GU6
    ZINC000136252347    		 13 C6 H12 O15 S3 InChI=1S/C6H12O15S3/c7-3-
    2(1-18-22(9,10)11)19-6(8)
    5(21-24(15,16)17)4(3)20-2
    3(12,13)14/h2-8H,1H2,(H,9
    ,10,11)(H,12,13,14)(H,15,
    16,17)/t2-,3-,4+,5-,6+/m1
    /s1;
    GRHWGVDHRAZFMQ-DVKNGEFBSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    S(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O; O[
    C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H
    ](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O; C1(
    C(C(OS(=O)(O)=O)C(O)C(COS(=O)(O)=O)O1)OS
    (O)(=O)=O)O; O[CH]1O[CH](CO[S](O)(=O)=O)
    [CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=
    O)=O; C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O
    )(=O)O)O)OS(=O)(=O)O    		 2,3,6-tri-O-sulfo-alpha-D-glucopyranose;
    2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE;
    2,3,6-tri-O-sulfo-alpha-D-glucose;
    2,3,6-tri-O-sulfo-D-glucose;
    2,3,6-tri-O-sulfo-glucose
    21603
    GU7
    DB02391
    ZINC000003606143    		 1 C10 H16 N6 O3 InChI=1S/C10H16N6O3/c11-1
    0-14-8-7(9(19)15-10)16(5-
    13-8)2-1-12-6(3-17)4-18/h
    5-6,12,17-18H,1-4H2,(H3,1
    1,14,15,19);
    XYCDSKWPYZSIDU-UHFFFAOYSA-N    		 O=C2c1c(ncn1CCNC(CO)CO)N=C(N2)N; NC1=Nc2
    ncn(CCNC(CO)CO)c2C(=O)N1; c1nc2c(n1CCNC(
    CO)CO)C(=O)NC(=N2)N    		 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETHYL]-1,7-DIHYDRO-PURIN-6-ONE
    21604
    GU8    		 0 C9 H18 O6 InChI=1S/C9H18O6/c1-12-4-
    5-6(10)7(13-2)8(14-3)9(11
    )15-5/h5-11H,4H2,1-3H3/t5
    -,6?,7+,8-,9-/m1/s1;
    LXJBARMBDDODTG-SRBFPGQKSA-N    		 COC[C@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[C
    @@H]1O; COC[C@@H]1[C@H]([C@@H]([C@H]([C@
    @H](O1)O)OC)OC)O; COC[CH]1O[CH](O)[CH](O
    C)[CH](OC)[CH]1O; COCC1C(C(C(C(O1)O)OC)O
    C)O; O(C)C1C(OC)C(O)C(OC1O)COC    		 2,3,6-tri-O-methyl-beta-D-glucopyranose;
    2,3,6-tri-O-methyl-beta-D-glucose;
    2,3,6-tri-O-methyl-D-glucose;
    2,3,6-tri-O-methyl-glucose
    21605
    GU9    		 0 C9 H18 O6 InChI=1S/C9H18O6/c1-12-4-
    5-6(10)7(13-2)8(14-3)9(11
    )15-5/h5-11H,4H2,1-3H3/t5
    -,6?,7+,8-,9+/m1/s1;
    LXJBARMBDDODTG-MSMGWUHYSA-N    		 COC[C@H]1O[C@H](O)[C@H](OC)[C@@H](OC)[C@
    @H]1O; COC[CH]1O[CH](O)[CH](OC)[CH](OC)[
    CH]1O; COCC1C(C(C(C(O1)O)OC)OC)O; COC[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC)OC)
    O; O(C)C1C(OC)C(O)C(OC1O)COC    		 2,3,6-tri-O-methyl-alpha-D-glucopyranose;
    2,3,6-tri-O-methyl-alpha-D-glucose;
    2,3,6-tri-O-methyl-D-glucose;
    2,3,6-tri-O-methyl-glucose
    21606
    GUA
    CHEMBL1162495
    DB03553
    ZINC000000388706    		 52 C5 H8 O4 InChI=1S/C5H8O4/c6-4(7)2-
    1-3-5(8)9/h1-3H2,(H,6,7)(
    H,8,9);
    JFCQEDHGNNZCLN-UHFFFAOYSA-N    		 C(CC(=O)O)CC(=O)O; O=C(O)CCCC(=O)O; OC(=
    O)CCCC(O)=O    		 GLUTARIC ACID
    21607
    GUB
    ZINC000003874444    		 1 C18 H21 N5 O4 InChI=1S/C18H21N5O4/c24-8
    -12-14(25)15(26)18(27-12)
    23-10-22-13-16(20-9-21-17
    (13)23)19-7-6-11-4-2-1-3-
    5-11/h1-5,9-10,12,14-15,1
    8,24-26H,6-8H2,(H,19,20,2
    1)/t12-,14+,15+,18+/m0/s1;
    LGZYEDZSPHLISU-KDQZPGIASA-N    		 OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (NCCc4ccccc4)ncnc23; c1ccc(cc1)CCNc2c3c(
    ncn2)n(cn3)C4C(C(C(O4)CO)O)O; c1ccc(cc1)
    CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H](
    [C@@H](O4)CO)O)O; n2c1c(ncnc1n(c2)C3OC(C
    (O)C3O)CO)NCCc4ccccc4; OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(NCCc4ccccc4)ncnc23    		 9-alpha-L-lyxofuranosyl-N-(2-phenylethyl)-9H-purin-6-amine
    21608
    GUC    		 1 C23 H18 F2 N6 O InChI=1S/C23H18F2N6O/c1-1
    2-7-13(10-26)11-29-19(12)
    22(32)30-14-3-4-18(24)17(
    8-14)23(2)9-16-15(21(27)3
    1-23)5-6-28-20(16)25/h3-8
    ,11H,9H2,1-2H3,(H2,27,31)
    (H,30,32)/t23-/m0/s1;
    UOHLPZVSOSMODJ-QHCPKHFHSA-N    		 Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4
    c(F)nccc4C(=N3)N)C#N; Cc1cc(cnc1C(=O)Nc2
    ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N;
    Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4
    c(F)nccc4C(=N3)N)C#N; Cc1cc(cnc1C(=O)Nc2
    ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)
    C#N    		 N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
    21609
    GUD    		 0 C15 H24 N2 O17 P2 InChI=1S/C15H24N2O17P2/c1
    8-3-5-8(20)10(22)12(24)14
    (32-5)33-36(28,29)34-35(2
    6,27)30-4-6-9(21)11(23)13
    (31-6)17-2-1-7(19)16-15(1
    7)25/h1-2,5-6,8-14,18,20-
    24H,3-4H2,(H,26,27)(H,28,
    29)(H,16,19,25)/t5-,6-,8-
    ,9-,10+,11-,12-,13-,14-/m
    1/s1;
    HSCJRCZFDFQWRP-JZMIEXBBSA-N    		 OC[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)N3C=CC(=O)N
    C3=O)[C@H](O)[C@@H](O)[C@@H]1O; O=C1C=CN
    (C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3
    OC(C(O)C(O)C3O)CO)O)O; C1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)
    (O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@
    @H]([C@H](O3)CO)O)O)O)O)O; OC[CH]1O[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](O)[
    CH]1O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O    		 GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
    21610
    GUE
    ZINC000004228270    		 9 C20 H22 N7 O6 InChI=1S/C20H21N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,9,12-13H,5-8H2,(H6-,21
    ,22,23,24,25,28,29,30,31,
    32,33)/p+1/t12-,13+/m1/s1;
    MEANFMOQMXYMCT-OLZOCXBDSA-O    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CN
    C4=C([N+]3=C2)C(=O)N=C(N4)N; NC1=NC(=O)C
    2=C(NC[CH]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[
    CH](CCC(O)=O)C(O)=O)N1; c1cc(ccc1C(=O)N[
    C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N
    +]3=C2)C(=O)N=C(N4)N; NC1=NC(=O)C2=C(NC[
    C@@H]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[C@@H]
    (CCC(O)=O)C(O)=O)N1    		 5,10-Methenyltetrahydrofolate
    21611
    GUF
    ZINC000098208971    		 2 C6 H9 F O6 InChI=1S/C6H9FO6/c7-1-2(8
    )3(9)4(5(10)11)13-6(1)12/
    h1-4,6,8-9,12H,(H,10,11)/
    t1-,2-,3+,4+,6-/m1/s1;
    LDVYRSUUUDDWHG-LVBGKUAWSA-N    		 O[CH]1O[CH]([CH](O)[CH](O)[CH]1F)C(O)=O;
    [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1F)O)
    C(=O)O)O)O; FC1C(O)C(O)C(OC1O)C(=O)O; C1
    (C(C(OC(C1F)O)C(=O)O)O)O; O[C@@H]1O[C@@H
    ]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O    		 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid;
    2-deoxy-2-fluoro-beta-glucuronide;
    2-deoxy-2-fluoro-beta-D-glucuronic acid;
    2-deoxy-2-fluoro-D-glucuronic acid;
    2-deoxy-2-fluoro-glucuronic acid
    21612
    GUG
    ZINC000000459160    		 1 C13 H14 N2 O InChI=1S/C13H14N2O/c1-9(2
    )14-13(16)12-8-7-10-5-3-4
    -6-11(10)15-12/h3-9H,1-2H
    3,(H,14,16);
    MWZFFJAEAZQGLX-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccc2ccccc2n1 ~{N}-propan-2-ylquinoline-2-carboxamide
    21613
    GUH    		 1 H20 Mo6 O26 InChI=1S/6Mo.20H2O.6O/h;;
    ;;;;20*1H2;;;;;;/q+1;+3;4
    *+4;;;;;;;;;;;;;;;;;;;;;;
    5*+1/p-20;
    BRWUKIRZWYQFIE-UHFFFAOYSA-A    		 O[Mo]1([O+]2[Mo]([O+]3[Mo]245([O+]1[Mo](
    [O+]4[Mo]6([O+]5[Mo]3(O6)(O)(O)O)(O)(O)(
    O)O)(O)(O)(O)O)O)(O)(O)(O)O)(O)(O)O; O[M
    o]1(O)(O)(O)[O+]2[Mo](O)(O)(O)(O)[O+]3[M
    o]4(O)(O)(O)O[Mo]5(O)(O)(O)(O)[O+]6[Mo](
    O)(O)(O)(O)[O+]1[Mo]236(O)[O+]45    		 Mo6 cluster
    21614
    GUI
    CHEMBL509032
    ZINC000055760827    		 4 C30 H40 Cl N7 O3 S InChI=1S/C30H40ClN7O3S/c1
    -21(2)42(39,40)28-8-6-5-7
    -26(28)33-29-24(31)20-32-
    30(35-29)34-25-10-9-23(19
    -27(25)41-4)37-13-11-22(1
    2-14-37)38-17-15-36(3)16-
    18-38/h5-10,19-22H,11-18H
    2,1-4H3,(H2,32,33,34,35);
    QQWUGDVOUVUTOY-UHFFFAOYSA-N    		 O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3O
    C)N5CCC(N4CCN(CC4)C)CC5)C(C)C; CC(C)S(=O
    )(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4
    CCC(CC4)N5CCN(CC5)C)Cl; COc1cc(ccc1Nc2nc
    c(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CC
    C(CC4)N5CCN(C)CC5    		 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE;
    4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
    21615
    GUJ
    CHEMBL4562288    		 1 C17 H17 N3 O S InChI=1S/C17H17N3OS/c1-11
    -14(8-13-6-4-3-5-7-13)15-
    9-21-10-16-19-18-12(2)20(
    16)17(15)22-11/h3-7H,8-10
    H2,1-2H3;
    QLGVMPYXPORRCO-UHFFFAOYSA-N    		 Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4; Cc1c(c
    2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4; c3(nnc4
    COCc1c(sc(c1Cc2ccccc2)C)n34)C    		 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
    21616
    GUK    		 1 C16 H15 Cl N6 InChI=1S/C16H15ClN6/c1-9(
    2)20-13-6-15(17)22-23-14(
    8-18-16(13)23)10-3-4-12-1
    1(5-10)7-19-21-12/h3-9,20
    H,1-2H3,(H,19,21);
    TZFOHQPMYQZELA-UHFFFAOYSA-N    		 CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)C
    l; CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]c
    c4c3    		 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
    21617
    GUL
    DB03008    		 2 C6 H10 F2 O5 InChI=1S/C6H10F2O5/c7-5-3
    (11)2(10)4(12)6(8,1-9)13-
    5/h2-5,9-12H,1H2/t2-,3+,4
    +,5?,6+/m1/s1;
    MGHYRMVVRYCAON-NURPGYHYSA-N    		 C(C1(C(C(C(C(O1)F)O)O)O)F)O; C([C@]1([C@
    H]([C@@H]([C@@H](C(O1)F)O)O)O)F)O; FC1OC
    (F)(C(O)C(O)C1O)CO; OC[C]1(F)O[CH](F)[CH
    ](O)[CH](O)[CH]1O; OC[C@]1(F)O[C@H](F)[C
    @@H](O)[C@@H](O)[C@@H]1O    		 (2R,3S,4R,5S)-2,6-difluoro-2-(hydroxymethyl)oxane-3,4,5-triol;
    5-FLUORO-BETA-L-GULOSYL FLUORIDE
    21618
    GUM
    DB02759
    ZINC000015288235    		 1 C26 H34 N2 O13 InChI=1S/C26H34N2O13/c1-1
    0-6-18(33)38-15-7-13(4-5-
    14(10)15)37-25-20(28-12(3
    )32)23(36)24(17(9-30)40-2
    5)41-26-19(27-11(2)31)22(
    35)21(34)16(8-29)39-26/h4
    -7,16-17,19-26,29-30,34-3
    6H,8-9H2,1-3H3,(H,27,31)(
    H,28,32)/t16-,17-,19-,20-
    ,21-,22-,23-,24-,25-,26+/
    m1/s1;
    UPSFMJHZUCSEHU-JYGUBCOQSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)
    Oc3ccc4C(=CC(=O)Oc4c3)C; O=C(NC4C(O)C(O)
    C(OC4OC3C(OC(Oc1cc2OC(=O)C=C(c2cc1)C)C(N
    C(=O)C)C3O)CO)CO)C; CC1=CC(=O)Oc2c1ccc(c
    2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)
    NC(=O)C)O)NC(=O)C; CC(=O)N[C@@H]1[C@@H](
    O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](
    O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3cc
    c4C(=CC(=O)Oc4c3)C; CC1=CC(=O)Oc2c1ccc(c
    2)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)NC(=O)C)O)NC(=O)C    		 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE;
    4-METHYLUMBELLIFERYL CHITOBIOSE
    21619
    GUN
    CHEMBL219568
    DB02377
    ZINC000000895129    		 48 C5 H5 N5 O InChI=1S/C5H5N5O/c6-5-9-3
    -2(4(11)10-5)7-1-8-3/h1H,
    (H4,6,7,8,9,10,11);
    UYTPUPDQBNUYGX-UHFFFAOYSA-N    		 NC1=Nc2[nH]cnc2C(=O)N1; O=C1c2ncnc2N=C(N
    1)N; c1[nH]c2c(n1)C(=O)NC(=N2)N    		 GUANINE
    21620
    GUO
    ZINC000004096589    		 8 C15 H25 N5 O15 P2 InChI=1S/C15H25N5O15P2/c1
    6-12(25)7-13(17-3-18-14-1
    0(23)8(21)5(34-14)1-32-36
    (26,27)28)20(4-19-7)15-11
    (24)9(22)6(35-15)2-33-37(
    29,30)31/h3-6,8-11,14-15,
    21-24H,1-2H2,(H2,16,25)(H
    ,17,18)(H2,26,27,28)(H2,2
    9,30,31)/t5-,6-,8-,9-,10-
    ,11-,14-,15-/m1/s1;
    QOUSHGMTBIIAHR-KEOHHSTQSA-N    		 NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O)c1N=CN[CH]3O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]3O; c1nc(c(n1C2C(C(C(O2)COP
    (=O)(O)O)O)O)N=CNC3C(C(C(O3)COP(=O)(O)O)
    O)O)C(=O)N; c1nc(c(n1[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O)/N=C/N[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=
    O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]3O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    21621
    GUP
    ZINC000000896169    		 5 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5-,6+/m
    0/s1;
    WQZGKKKJIJFFOK-BYIBVSMXSA-N    		 C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)
    O)O)O)O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH
    ]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H]
    1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O; O
    C1C(O)C(OC(O)C1O)CO    		 alpha-L-gulopyranose;
    alpha-L-gulose;
    L-gulose;
    gulose;
    ALPHA-L-GULOPYRANOSIDE
    21622
    GUQ
    CHEMBL4871036    		 1 C18 H13 N3 O3 S InChI=1S/C18H13N3O3S/c1-2
    4-12-8-4-2-6-10(12)14-15(
    17(23)21-16(14)22)20-18-1
    9-11-7-3-5-9-13(11)25-18/
    h2-9H,1H3,(H2,19,20,21,22
    ,23);
    DKODQPUAYQCESR-UHFFFAOYSA-N    		 COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O
    ; COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4
    s3    		 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
    21623
    GUR    		 0 C4 H6 N4 O2 InChI=1/C4H6N4O2/c9-3-5-1
    -2(7-3)8-4(10)6-1/h1-2H,(
    H2,5,7,9)(H2,6,8,10)/t1-,
    2+/f/h5-8H;
    VPVSTMAPERLKKM-VULYJZGWDX    		 C12C(NC(=O)N1)NC(=O)N2; O=C1NC2NC(=O)NC2
    N1; O=C1N[C@@H]2NC(=O)N[C@@H]2N1; O=C1N[
    CH]2NC(=O)N[CH]2N1    		 GLYCOLURIL
    21624
    GUS
    ZINC000058632305    		 1 C11 H14 N4 O3 InChI=1S/C11H14N4O3/c1-6(
    10(17)18)14-5-7-4-8(15-11
    (12)13)2-3-9(7)16/h2-6,16
    H,1H3,(H,17,18)(H4,12,13,
    15)/b14-5+/t6-/m0/s1;
    XIDJFBOMDZEVTM-JHKKWMAKSA-N    		 C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O; CC(C
    (=O)O)N=Cc1cc(ccc1O)NC(=N)N; C[C@H](N=Cc
    1cc(NC(N)=N)ccc1O)C(O)=O; [H]/N=C(\N)/Nc
    1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O    		 (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine;
    m-guanidinosalicylidene-L-alanine
    21625
    GUT
    CHEMBL4795863    		 2 C28 H30 N6 O2 InChI=1S/C28H30N6O2/c1-4-
    23(35)30-21-8-6-7-20(17-2
    1)24-25-27(29-18-33(5-2)2
    8(25)36)31-26(24)19-9-11-
    22(12-10-19)34-15-13-32(3
    )14-16-34/h4,6-12,17-18,3
    1H,1,5,13-16H2,2-3H3,(H,3
    0,35);
    SJISLOFCWOMXJD-UHFFFAOYSA-N    		 CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c
    5cccc(NC(=O)C=C)c5)c2C1=O; CCN1C=Nc2c(c(
    c([nH]2)c3ccc(cc3)N4CCN(CC4)C)c5cccc(c5)
    NC(=O)C=C)C1=O    		 ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
    21626
    GUU    		 1 C19 H27 N5 O5 S InChI=1S/C19H27N5O5S/c1-3
    -14-17(18(20)23-19(21)22-
    14)29-12-6-11-28-15-8-5-4
    -7-13(15)9-10-16(25)24-30
    (2,26)27/h4-5,7-8H,3,6,9-
    12H2,1-2H3,(H,24,25)(H4,2
    0,21,22,23);
    OWLQKSDLILILFX-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S]
    (C)(=O)=O; CCc1nc(N)nc(N)c1OCCCOc1ccccc1
    CCC(=O)NS(C)(=O)=O; CCc1c(c(nc(n1)N)N)OC
    CCOc2ccccc2CCC(=O)NS(=O)(=O)C    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(methanesulfonyl)propanamide
    21627
    GUV
    CHEMBL1541543
    ZINC000000096471    		 1 C13 H14 N4 O InChI=1S/C13H14N4O/c1-9-1
    5-7-6-12(16-9)10-4-3-5-11
    (8-10)17-13(18)14-2/h3-8H
    ,1-2H3,(H2,14,17,18);
    AEADJOBCASCCHA-UHFFFAOYSA-N    		 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2; Cc1nccc(n
    1)c2cccc(c2)NC(=O)NC    		 1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
    21628
    GUW    		 2 C16 H14 N4 O2 InChI=1S/C16H14N4O2/c1-3-
    13(21)20-11-6-4-5-10(7-11
    )12-8-17-15-14(12)16(22-2
    )19-9-18-15/h3-9H,1H2,2H3
    ,(H,20,21)(H,17,18,19);
    ZUUXJSSZHCHQQR-UHFFFAOYSA-N    		 COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C;
    COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12    		 ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
    21629
    GUX    		 3 C15 H26 N4 O5 InChI=1S/C15H26N4O5/c16-1
    8-17-7-5-3-1-2-4-6-8-19-1
    0-9(15(23)24)12(20)14(22)
    13(21)11(10)19/h9-14,20-2
    2H,1-8H2,(H,23,24)/t9-,10
    +,11+,12+,13-,14-,19-/m0/
    s1;
    APKXYKNLAPKFAH-AAFBOLKUSA-N    		 C(CCCCN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]
    ([C@H]2C(=O)O)O)O)O)CCCN=[N+]=[N-]; O[CH
    ]1[CH](O)[CH]2[CH]([CH]([CH]1O)C(O)=O)N2
    CCCCCCCCN=[N+]=[N-]; O[C@@H]1[C@@H](O)[C
    @H]2[C@@H]([C@@H]([C@H]1O)C(O)=O)N2CCCCC
    CCCN=[N+]=[N-]; C(CCCCN1C2C1C(C(C(C2C(=O
    )O)O)O)O)CCCN=[N+]=[N-]    		 (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
    21630
    GUY
    ZINC000000569439    		 2 C9 H11 N5 O2 InChI=1S/C9H11N5O2/c1-2-5
    -14-9(11-12-13-14)10-8(15
    )7-4-3-6-16-7/h3-4,6H,2,5
    H2,1H3,(H,10,11,13,15);
    XGSKVFLLSUZGMA-UHFFFAOYSA-N    		 CCCn1c(nnn1)NC(=O)c2ccco2; CCCn1nnnc1NC(
    =O)c2occc2    		 ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide
    21631
    GUZ
    ZINC000098208972    		 1 C6 H9 F O6 InChI=1S/C6H9FO6/c7-1-2(8
    )3(9)4(5(10)11)13-6(1)12/
    h1-4,6,8-9,12H,(H,10,11)/
    t1-,2-,3+,4+,6+/m1/s1;
    LDVYRSUUUDDWHG-CLQWQSTFSA-N    		 O[CH]1O[CH]([CH](O)[CH](O)[CH]1F)C(O)=O;
    FC1C(O)C(O)C(OC1O)C(=O)O; O[C@H]1O[C@@H
    ]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O; C1(C(
    C(OC(C1F)O)C(=O)O)O)O; [C@@H]1([C@@H]([C
    @H](O[C@@H]([C@@H]1F)O)C(=O)O)O)O    		 2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid;
    2-deoxy-2-fluoro-alpha-glucuronide;
    2-deoxy-2-fluoro-alpha-D-glucuronic acid;
    2-deoxy-2-fluoro-D-glucuronic acid;
    2-deoxy-2-fluoro-glucuronic acid
    21632
    GV0
    CHEMBL3039525
    DB11977
    ZINC000043195317    		 1 C33 H37 F2 N7 O4 InChI=1S/C33H37F2N7O4/c1-
    40-16-18-41(19-17-40)24-9
    -14-42(15-10-24)32(45)39-
    29-21-26(8-13-36-29)46-25
    -6-7-28(27(35)20-25)38-31
    (44)33(11-12-33)30(43)37-
    23-4-2-22(34)3-5-23/h2-8,
    13,20-21,24H,9-12,14-19H2
    ,1H3,(H,37,43)(H,38,44)(H
    ,36,39,45);
    UQRCJCNVNUFYDX-UHFFFAOYSA-N    		 CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(N
    C(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn
    3; C1CN(C)CCN1C2CCN(CC2)C(Nc3nccc(c3)Oc4
    ccc(c(c4)F)NC(C5(CC5)C(Nc6ccc(cc6)F)=O)=
    O)=O; CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(cc
    n3)Oc4ccc(c(c4)F)NC(=O)C5(CC5)C(=O)Nc6cc
    c(cc6)F    		 golvatinib
    21633
    GV1
    ZINC000000784866    		 7 C10 H13 N3 S InChI=1S/C10H13N3S/c1-6-7
    (2)14-10-8(6)9(13(3)4)11-
    5-12-10/h5H,1-4H3;
    YFDMPSHJDVETSL-UHFFFAOYSA-N    		 CN(C)c1ncnc2sc(C)c(C)c12; Cc1c(sc2c1c(nc
    n2)N(C)C)C    		 ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
    21634
    GV2
    CHEMBL5286061    		 1 C28 H26 N6 O2 InChI=1S/C28H26N6O2/c1-34
    -11-5-18-2-3-19(14-26(18)
    34)23-15-21(16-24-27(23)3
    1-10-9-30-24)32-25-17-29-
    8-4-22(25)28(35)33-20-6-1
    2-36-13-7-20/h2-5,8-11,14
    -17,20,32H,6-7,12-13H2,1H
    3,(H,33,35);
    PNSFFJLFHRNWQC-UHFFFAOYSA-N    		 Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CC
    OCC5)cc6nccnc36; Cn1ccc2c1cc(cc2)c3cc(cc
    4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6    		 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
    21635
    GV3    		 1 C20 H26 N8 O3 S InChI=1S/C20H26N8O3S/c21-
    17-14-18(25-10-24-17)28(1
    1-26-14)19-16(30)15(29)13
    (31-19)9-32-8-4-7-23-20(2
    2)27-12-5-2-1-3-6-12/h1-3
    ,5-6,10-11,13,15-16,19,29
    -30H,4,7-9H2,(H2,21,24,25
    )(H3,22,23,27)/t13-,15-,1
    6-,19-/m1/s1;
    PAOYFGCZLHEXFB-NVQRDWNXSA-N    		 c1ccc(cc1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c
    3ncnc4N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](
    CSCCCNC(=N)Nc4ccccc4)[CH](O)[CH]3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4
    ccccc4)[C@@H](O)[C@H]3O; [H]/N=C(\NCCCSC
    [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn
    c3N)O)O)/Nc4ccccc4; N=C(Nc1ccccc1)NCCCSC
    C1OC(n2cnc3c(N)ncnc32)C(O)C1O    		 5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
    21636
    GV4
    ZINC000000141498    		 3 C9 H12 N4 O InChI=1S/C9H12N4O/c1-6-9(
    7(2)13(3)12-6)11-8(14)4-5
    -10/h4H2,1-3H3,(H,11,14);
    GCDMTIQQHYQVGI-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)NC(=O)CC#N; Cn1nc(C)c(NC
    (=O)CC#N)c1C    		 2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
    21637
    GV5    		 1 C22 H21 N5 O2 S InChI=1S/C22H21N5O2S/c1-2
    7(2)17-6-4-5-15(11-17)18-
    12-16(13-19-22(18)25-10-9
    -24-19)26-20-14-23-8-7-21
    (20)30(3,28)29/h4-14,26H,
    1-3H3;
    MGSNILVOZHNEMV-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=
    O)cc4nccnc24; CN(C)c1cccc(c1)c2cc(cc3c2n
    ccn3)Nc4cnccc4S(=O)(=O)C    		 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
    21638
    GV6    		 2 C16 H25 N6 O8 P InChI=1S/C16H25N6O8P/c1-3
    -7(2)9(17)16(25)30-31(26,
    27)28-4-8-11(23)12(24)15(
    29-8)22-6-21-10-13(18)19-
    5-20-14(10)22/h5-9,11-12,
    15,23-24H,3-4,17H2,1-2H3,
    (H,26,27)(H2,18,19,20)/t7
    -,8+,9-,11+,12+,15+/m0/s1;
    ACZWYNUJBRLCEC-XATJSACLSA-N    		 CCC(C)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N; CC[C@H](C)[C@@H](C(=O)O
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O)N; CC[C@H](C)[C@H](N)C
    (=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)n2cnc3c(N)ncnc23; CC[CH](C)[CH](N
    )C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S,3S)-2-azanyl-3-methyl-pentanoate
    21639
    GV7
    ZINC000001243299    		 1 C12 H11 N5 O InChI=1S/C12H11N5O/c1-8-6
    -11(17-12(15-8)13-7-14-17
    )16-9-2-4-10(18)5-3-9/h2-
    7,16,18H,1H3;
    QHEXWJVMHICYCY-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1; Cc1cc(n2c(
    n1)ncn2)Nc3ccc(cc3)O; n12c(cc(C)nc1ncn2)
    Nc3ccc(O)cc3    		 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
    21640
    GV8    		 1 C23 H18 N4 O3 S InChI=1S/C23H18N4O3S/c1-1
    4-13-30-21-4-3-15(9-17(14
    )21)18-10-16(11-19-23(18)
    26-8-7-25-19)27-20-12-24-
    6-5-22(20)31(2,28)29/h3-1
    3,27H,1-2H3;
    OTFZEDIHBPYVKA-UHFFFAOYSA-N    		 Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)
    =O)cc5nccnc35; Cc1coc2c1cc(cc2)c3cc(cc4c
    3nccn4)Nc5cnccc5S(=O)(=O)C    		 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
    21641
    GV9
    ZINC000000080264    		 6 C7 H7 N O3 S InChI=1S/C7H7NO3S/c1-4(9)
    8-5-2-3-12-6(5)7(10)11/h2
    -3H,1H3,(H,8,9)(H,10,11);
    LLKLTQJOEPWBOE-UHFFFAOYSA-N    		 CC(=O)Nc1ccsc1C(=O)O; O=C(Nc1c(scc1)C(=O
    )O)C; CC(=O)Nc1ccsc1C(O)=O    		 3-(acetylamino)thiophene-2-carboxylic acid
    21642
    GVA
    CHEMBL178889
    ZINC000004654884    		 4 C6 H13 N3 O2 InChI=1S/C6H13N3O2/c7-6(8
    )9-4-2-1-3-5(10)11/h1-4H2
    ,(H,10,11)(H4,7,8,9);
    UKUBCVAQGIZRHL-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCCC(=O)O; NC(=N)NCCCCC(O)
    =O; [H]N=C(N)NCCCCC(=O)O; O=C(O)CCCCNC(=
    [N@H])N    		 5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID;
    5-GUANIDINOVALERIC ACID
    21643
    GVB
    DB07851
    ZINC000035942375    		 2 C20 H26 N2 O2 InChI=1S/C20H26N2O2/c1-14
    -5-4-6-15(11-14)17-13-22(
    10-9-18(17)21)16-7-8-19(2
    3-2)20(12-16)24-3/h4-8,11
    -12,17-18H,9-10,13,21H2,1
    -3H3/t17-,18-/m0/s1;
    DQJXBZGPJVSWFI-ROUUACIJSA-N    		 Cc1cccc(c1)[C@@H]2C[N@@](CC[C@@H]2N)c3cc
    c(c(c3)OC)OC; O(c1c(OC)cc(cc1)N3CCC(N)C(
    c2cccc(c2)C)C3)C; COc1ccc(cc1OC)N2CC[CH]
    (N)[CH](C2)c3cccc(C)c3; Cc1cccc(c1)C2CN(
    CCC2N)c3ccc(c(c3)OC)OC; COc1ccc(cc1OC)N2
    CC[C@H](N)[C@@H](C2)c3cccc(C)c3    		 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE
    21644
    GVC
    DB07852
    ZINC000000168598    		 2 C10 H7 Cl2 N3 O2 InChI=1S/C10H7Cl2N3O2/c1-
    5-13-9(10(16)17)14-15(5)8
    -3-6(11)2-7(12)4-8/h2-4H,
    1H3,(H,16,17);
    CZTNDZALWLHXBA-UHFFFAOYSA-N    		 Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O; Cc1nc(
    nn1c2cc(cc(c2)Cl)Cl)C(=O)O; Clc2cc(Cl)cc
    (n1nc(nc1C)C(=O)O)c2    		 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
    21645
    GVD    		 7 C22 H19 N7 InChI=1S/C22H19N7/c23-12-
    11-14-5-9-16(10-6-14)24-2
    2-25-18-4-2-1-3-17(18)21(
    27-22)26-20-13-19(28-29-2
    0)15-7-8-15/h1-6,9-10,13-
    15H,7-8,11H2,(H2,25,26,27
    ,28,29)/b24-16-/t14-/m0/s
    1;
    AWMNWCNUTIFHRJ-SZLGDNHQSA-N    		 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc
    4cc([nH]n4)C5CC5; N#CCC1C=CC(C=C1)=Nc2nc
    (Nc3cc([nH]n3)C4CC4)c5ccccc5n2; N#CCC5C=
    C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4
    )C=C5    		 [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
    21646
    GVE
    ZINC000002019854    		 16 C5 H11 N O2 InChI=1S/C5H11NO2/c1-8-5(
    7)3-2-4-6/h2-4,6H2,1H3;
    KVQGGLZHHFGHPU-UHFFFAOYSA-N    		 COC(=O)CCCN; O=C(OC)CCCN METHYL 4-AMINOBUTANOATE
    21647
    GVF
    CHEMBL595349
    ZINC000016052552    		 1 C6 H10 O16 P4 InChI=1S/C6H10O16P4/c7-23
    (8,9)19-3-1-2-4(20-24(10,
    11)12)6(22-26(16,17)18)5(
    3)21-25(13,14)15/h1-2H,(H
    2,7,8,9)(H2,10,11,12)(H2,
    13,14,15)(H2,16,17,18);
    UKRGHRHHBNLNDD-UHFFFAOYSA-N    		 O=P(Oc1c(OP(=O)(O)O)ccc(OP(=O)(O)O)c1OP(
    =O)(O)O)(O)O; O[P](O)(=O)Oc1ccc(O[P](O)(
    O)=O)c(O[P](O)(O)=O)c1O[P](O)(O)=O; c1cc
    (c(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O    		 BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)]
    21648
    GVG
    CHEMBL228114
    ZINC000004692749    		 4 C10 H10 N2 InChI=1S/C10H10N2/c1-8-10
    (7-11-12-8)9-5-3-2-4-6-9/
    h2-7H,1H3,(H,11,12);
    XTXZCNATVCIKTR-UHFFFAOYSA-N    		 Cc1c(c[nH]n1)c2ccccc2; Cc1n[nH]cc1c2cccc
    c2; n2c(c(c1ccccc1)cn2)C    		 3-METHYL-4-PHENYL-1H-PYRAZOLE
    21649
    GVH
    CHEMBL389685
    ZINC000015442276    		 9 C7 H6 N2 InChI=1S/C7H6N2/c1-2-6-3-
    5-9-7(6)8-4-1/h1-5H,(H,8,
    9);
    MVXVYAKCVDQRLW-UHFFFAOYSA-N    		 c1cc2cc[nH]c2nc1; [nH]1ccc2cccnc12; n1cc
    cc2c1ncc2    		 1H-PYRROLO[2,3-B]PYRIDINE
    21650
    GVI
    CHEMBL376388
    DB07854
    ZINC000016052553    		 1 C13 H13 N5 InChI=1S/C13H13N5/c1-14-6
    -9-2-4-10(5-3-9)11-12-13(
    17-7-15-11)18-8-16-12/h2-
    5,7-8,14H,6H2,1H3,(H,15,1
    6,17,18);
    VRGSDHJXBVCQEL-UHFFFAOYSA-N    		 CNCc1ccc(cc1)c2ncnc3[nH]cnc23; CNCc1ccc(
    cc1)c2c3c([nH]cn3)ncn2; n1c(c2ncnc2nc1)c
    3ccc(cc3)CNC    		 N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
    21651
    GVJ
    DB07855
    ZINC000014961021    		 1 C18 H15 N5 InChI=1S/C18H15N5/c19-15(
    12-4-2-1-3-5-12)13-6-8-14
    (9-7-13)16-17-18(22-10-20
    -16)23-11-21-17/h1-11,15H
    ,19H2,(H,20,21,22,23)/t15
    -/m0/s1;
    CWHMAWBXRCDOEB-HNNXBMFYSA-N    		 n1c(c2ncnc2nc1)c3ccc(cc3)C(c4ccccc4)N; c
    1ccc(cc1)C(c2ccc(cc2)c3c4c([nH]cn4)ncn3)
    N; c1ccc(cc1)[C@@H](c2ccc(cc2)c3c4c([nH]
    cn4)ncn3)N; N[C@@H](c1ccccc1)c2ccc(cc2)c
    3ncnc4[nH]cnc34; N[CH](c1ccccc1)c2ccc(cc
    2)c3ncnc4[nH]cnc34    		 (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
    21652
    GVK
    CHEMBL228133
    DB07856
    ZINC000014961053    		 1 C22 H20 Cl N5 InChI=1S/C22H20ClN5/c23-1
    8-7-5-17(6-8-18)22(9-11-2
    4-12-10-22)16-3-1-15(2-4-
    16)19-20-21(27-13-25-19)2
    8-14-26-20/h1-8,13-14,24H
    ,9-12H2,(H,25,26,27,28);
    HPWBHQIUIBFTQC-UHFFFAOYSA-N    		 c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5
    ccc(cc5)Cl; Clc1ccc(cc1)C2(CCNCC2)c3ccc(
    cc3)c4ncnc5[nH]cnc45; Clc1ccc(cc1)C5(c4c
    cc(c3ncnc2c3ncn2)cc4)CCNCC5    		 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE
    21653
    GVL
    ZINC000064417423    		 0 C9 H19 N2 O8 P InChI=1S/C9H19N2O8P/c1-9(
    2,6(12)7(11)13)4-19-20(16
    ,17)18-3-5(10)8(14)15/h5-
    6,12H,3-4,10H2,1-2H3,(H2,
    11,13)(H,14,15)(H,16,17)/
    t5-,6-/m0/s1;
    YQHAEUQRUHFKLT-WDSKDSINSA-N    		 CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O
    )C(N)=O; O=C(N)C(O)C(COP(=O)(OCC(N)C(=O)
    O)O)(C)C; CC(C)(CO[P@](O)(=O)OC[C@H](N)C
    (O)=O)[C@@H](O)C(N)=O; CC(C)(COP(=O)(O)O
    CC(C(=O)O)N)C(C(=O)N)O; CC(C)(CO[P@@](=O
    )(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)N)O    		 O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
    21654
    GVM
    CHEMBL1160887
    ZINC000003651306    		 2 C8 H16 O3 InChI=1S/C8H16O3/c1-8(2,3
    )5-6(9)4-7(10)11/h6,9H,4-
    5H2,1-3H3,(H,10,11)/t6-/m
    0/s1;
    PHACRADGRHURFF-LURJTMIESA-N    		 CC(C)(C)CC(CC(=O)O)O; CC(C)(C)C[CH](O)CC
    (O)=O; CC(C)(C)C[C@@H](O)CC(O)=O; CC(C)(
    C)C[C@H](CC(=O)O)O; O=C(O)CC(O)CC(C)(C)C    		 (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID
    21655
    GVN
    CHEMBL227924
    DB07857
    ZINC000014960996    		 1 C17 H16 Cl N3 InChI=1S/C17H16ClN3/c18-1
    6-7-5-14(6-8-16)17(9-19)1
    3-3-1-12(2-4-13)15-10-20-
    21-11-15/h1-8,10-11,17H,9
    ,19H2,(H,20,21)/t17-/m1/s
    1;
    HWVGILTYGZFGLR-QGZVFWFLSA-N    		 NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]n
    c3; c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)C
    l; Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN; c
    1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)C
    l; NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]
    nc3    		 (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
    21656
    GVO
    CHEMBL223339
    DB07858
    ZINC000014960999    		 1 C17 H16 Cl N3 InChI=1S/C17H16ClN3/c18-1
    6-7-5-14(6-8-16)17(9-19)1
    3-3-1-12(2-4-13)15-10-20-
    21-11-15/h1-8,10-11,17H,9
    ,19H2,(H,20,21)/t17-/m0/s
    1;
    HWVGILTYGZFGLR-KRWDZBQOSA-N    		 NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc
    3; c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
    ; Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN; c1
    cc(ccc1c2c[nH]nc2)[C@H](CN)c3ccc(cc3)Cl;
    NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc
    3    		 (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
    21657
    GVP
    CHEMBL428462
    DB07859
    ZINC000014961002    		 2 C20 H20 Cl N3 InChI=1S/C20H20ClN3/c21-1
    9-7-5-18(6-8-19)20(9-11-2
    2-12-10-20)17-3-1-15(2-4-
    17)16-13-23-24-14-16/h1-8
    ,13-14,22H,9-12H2,(H,23,2
    4);
    LZMOSYUFVYJEPY-UHFFFAOYSA-N    		 Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4;
    c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4
    )Cl; Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c
    [nH]nc4    		 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
    21658
    GVQ
    DB07860
    ZINC000002576552    		 1 C14 H14 Cl N InChI=1S/C14H14ClN/c15-13
    -8-6-12(7-9-13)14(10-16)1
    1-4-2-1-3-5-11/h1-9,14H,1
    0,16H2/t14-/m1/s1;
    PNKKPFLBOWGVSF-CQSZACIVSA-N    		 NC[CH](c1ccccc1)c2ccc(Cl)cc2; c1ccc(cc1)
    [C@@H](CN)c2ccc(cc2)Cl; NC[C@H](c1ccccc1
    )c2ccc(Cl)cc2; Clc1ccc(cc1)C(c2ccccc2)CN
    ; c1ccc(cc1)C(CN)c2ccc(cc2)Cl    		 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
    21659
    GVR
    CHEMBL261713
    DB07861
    ZINC000000594749    		 5 C23 H20 N2 O4 S InChI=1S/C23H20N2O4S/c26-
    23(24-27)22(14-16-9-10-17
    -5-1-3-7-19(17)13-16)25-3
    0(28,29)21-12-11-18-6-2-4
    -8-20(18)15-21/h1-13,15,2
    2,25,27H,14H2,(H,24,26)/t
    22-/m1/s1;
    MMOUXLMPQFMDRD-JOCHJYFZSA-N    		 c1ccc2cc(ccc2c1)C[C@H](C(=O)NO)NS(=O)(=O
    )c3ccc4ccccc4c3; ONC(=O)[C@@H](Cc1ccc2cc
    ccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3; c1ccc
    2cc(ccc2c1)CC(C(=O)NO)NS(=O)(=O)c3ccc4cc
    ccc4c3; ONC(=O)[CH](Cc1ccc2ccccc2c1)N[S]
    (=O)(=O)c3ccc4ccccc4c3; O=S(=O)(c2cc1ccc
    cc1cc2)NC(C(=O)NO)Cc4ccc3c(cccc3)c4    		 (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide
    21660
    GVS
    ZINC000058650720    		 2 C17 H22 N4 O6 S InChI=1S/C17H22N4O6S/c1-2
    -27-14(22)8-17(10-26-11-1
    7)21-9-12(15(18)20-16(21)
    23)4-3-7-19-28(24,25)13-5
    -6-13/h9,13,19H,2,5-8,10-
    11H2,1H3,(H2,18,20,23);
    MIAWQMZUJQYSPX-UHFFFAOYSA-N    		 CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS
    (=O)(=O)C3CC3; O=S(=O)(NCC#CC=1C(=NC(=O)
    N(C=1)C2(COC2)CC(=O)OCC)N)C3CC3; CCOC(=O
    )CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(
    =NC2=O)N    		 ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop-1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate
    21661
    GVT    		 0 C28 H58 O10 InChI=1S/C28H58O10/c1-2-3
    -4-5-6-7-8-9-11-30-13-15-
    32-17-19-34-21-23-36-25-2
    7-38-28-26-37-24-22-35-20
    -18-33-16-14-31-12-10-29/
    h29H,2-28H2,1H3;
    MEPDRUVBZDYVEU-UHFFFAOYSA-N    		 CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO;
    O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCCCCCCCCC    		 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol
    21662
    GVU
    CHEMBL332724
    ZINC000169320508    		 1 C36 H52 O11 InChI=1S/C36H52O11/c1-6-7
    -19-35(47-34(44)17-16-32(
    40)41)21-22-36(46-30(35)1
    4-10-25(3)23-33(42)43)20-
    18-27(5)29(45-36)13-9-24(
    2)8-12-28(37)26(4)11-15-3
    1(38)39/h8-12,14-15,23,26
    -30,37H,6-7,13,16-22H2,1-
    5H3,(H,38,39)(H,40,41)(H,
    42,43)/b12-8+,14-10+,15-1
    1+,24-9+,25-23+/t26-,27-,
    28-,29+,30-,35+,36-/m0/s1;
    ZESGNAJSBDILTB-OXVOKJAASA-N    		 CCCC[C]1(CC[C]2(CC[CH](C)[CH](CC=C(C)C=C
    [CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)
    =CC(O)=O)OC(=O)CCC(O)=O; CCCCC1(CCC2(CCC
    (C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C
    =CC(=CC(=O)O)C)OC(=O)CCC(=O)O; CCCC[C@]1
    (CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C
    /[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1
    /C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O; CCCC
    [C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(C)\
    C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@
    H]1\C=C\C(C)=C\C(O)=O)OC(=O)CCC(O)=O    		 (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid
    21663
    GVV
    ZINC000001017099    		 6 C10 H13 N O2 InChI=1S/C10H13NO2/c1-3-1
    0(13)11-8-5-4-7(2)6-9(8)1
    2/h4-6,12H,3H2,1-2H3,(H,1
    1,13);
    VFXXPGGIPBIYCC-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(C)cc1O; CCC(=O)Nc1ccc(cc1O
    )C    		 ~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
    21664
    GVW    		 6 C35 H56 N4 O7 InChI=1S/C35H56N4O7/c1-23
    (36-31(40)22-39-15-17-46-
    18-16-39)33(42)38-30(20-2
    4-10-13-28(45-4)14-11-24)
    34(43)37-29(32(41)35(2,3)
    44)21-25-9-12-26-7-5-6-8-
    27(26)19-25/h10-11,13-14,
    23,25-27,29-30,32,41,44H,
    5-9,12,15-22H2,1-4H3,(H,3
    6,40)(H,37,43)(H,38,42)/t
    23-,25-,26-,27-,29-,30-,3
    2+/m0/s1;
    QCNGAIZJUVCKLV-HUNVPQJGSA-N    		 C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)
    N[C@@H](CC2CC[C@@H]3CCCC[C@H]3C2)[C@H](C
    (C)(C)O)O)NC(=O)CN4CCOCC4; COc1ccc(C[C@H
    ](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C
    @@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H]
    (O)C(C)(C)O)cc1; CC(C(=O)NC(Cc1ccc(cc1)O
    C)C(=O)NC(CC2CCC3CCCCC3C2)C(C(C)(C)O)O)N
    C(=O)CN4CCOCC4; COc1ccc(C[CH](NC(=O)[CH]
    (C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[C
    H]4CCCC[CH]4C3)[CH](O)C(C)(C)O)cc1
    21665
    GVX
    CHEMBL3527413
    ZINC000199809713    		 12 C19 H26 N4 O6 S2 InChI=1S/C19H26N4O6S2/c20
    -13(18(28)29)6-7-15(24)23
    -14(17(27)22-10-16(25)26)
    11-31-19(30)21-9-8-12-4-2
    -1-3-5-12/h1-5,13-14H,6-1
    1,20H2,(H,21,30)(H,22,27)
    (H,23,24)(H,25,26)(H,28,2
    9)/t13-,14-/m0/s1;
    WSGBVCNCZSZCGE-KBPBESRZSA-N    		 c1ccc(cc1)CCNC(=S)SCC(C(=O)NCC(=O)O)NC(=
    O)CCC(C(=O)O)N; N[CH](CCC(=O)N[CH](CSC(=
    S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O; OC(C
    (CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccc
    cc1)N)=O; N[C@@H](CCC(=O)N[C@@H](CSC(=S)
    NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O; c1ccc(
    cc1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O
    )CC[C@@H](C(=O)O)N    		 L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
    21666
    GVY
    CHEMBL4471826
    ZINC000000530971    		 5 C8 H7 N3 O S InChI=1S/C8H7N3OS/c9-8-11
    -10-7(13-8)5-1-3-6(12)4-2
    -5/h1-4,12H,(H2,9,11);
    ZLHDTOUWXDZDGO-UHFFFAOYSA-N    		 Nc1sc(nn1)c2ccc(O)cc2; n2c(c1ccc(cc1)O)s
    c(N)n2; c1cc(ccc1c2nnc(s2)N)O    		 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
    21667
    GVZ    		 2 C35 H56 N4 O7 InChI=1S/C35H56N4O7/c1-23
    (36-31(40)22-39-16-18-46-
    19-17-39)33(42)38-30(20-2
    4-12-14-27(45-4)15-13-24)
    34(43)37-29(32(41)35(2,3)
    44)21-26-10-7-9-25-8-5-6-
    11-28(25)26/h12-15,23,25-
    26,28-30,32,41,44H,5-11,1
    6-22H2,1-4H3,(H,36,40)(H,
    37,43)(H,38,42)/t23-,25-,
    26-,28+,29-,30-,32+/m0/s1;
    CLFQUACBTNEXIX-XLKYJUFASA-N    		 CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCCC
    3C2CCCC3)C(C(C)(C)O)O)NC(=O)CN4CCOCC4; C
    Oc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC
    2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[C
    H](O)C(C)(C)O)cc1; C[C@@H](C(=O)N[C@@H](
    Cc1ccc(cc1)OC)C(=O)N[C@@H](C[C@@H]2CCC[C
    @H]3[C@H]2CCCC3)[C@H](C(C)(C)O)O)NC(=O)C
    N4CCOCC4; COc1ccc(C[C@H](NC(=O)[C@H](C)N
    C(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[
    C@@H]4CCCC[C@@H]34)[C@@H](O)C(C)(C)O)cc1
    21668
    GW0
    CHEMBL38508
    ZINC000008022594    		 1 C21 H17 F4 N O3 S2 InChI=1S/C21H17F4NO3S2/c1
    -11-7-14(4-6-17(11)29-9-1
    9(27)28)30-10-18-12(2)26-
    20(31-18)13-3-5-15(16(22)
    8-13)21(23,24)25/h3-8H,9-
    10H2,1-2H3,(H,27,28);
    HWVNEWGKWRGSRK-UHFFFAOYSA-N    		 Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)
    ccc1OCC(O)=O; Cc1cc(ccc1OCC(=O)O)SCc2c(n
    c(s2)c3ccc(c(c3)F)C(F)(F)F)C; O=C(O)COc3
    c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)c
    c3)C    		 {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid;
    GW 0742
    21669
    GW1
    CHEMBL1347703
    ZINC000000355961    		 4 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    3-9(8(11)7-12-13)10(15)14
    -5-3-2-4-6-14/h7H,2-6H2,1
    H3;
    KRGQOKCRZMRVRH-UHFFFAOYSA-N    		 Cn1c(c(cn1)Cl)C(=O)N2CCCCC2; Cn1ncc(Cl)c
    1C(=O)N2CCCCC2    		 (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone
    21670
    GW2    		 2 C35 H56 N4 O7 InChI=1S/C35H56N4O7/c1-23
    (22-40)33(42)30(20-27-9-6
    -8-26-7-4-5-10-29(26)27)3
    7-35(44)31(19-25-11-13-28
    (45-3)14-12-25)38-34(43)2
    4(2)36-32(41)21-39-15-17-
    46-18-16-39/h11-14,23-24,
    26-27,29-31,33,40,42H,4-1
    0,15-22H2,1-3H3,(H,36,41)
    (H,37,44)(H,38,43)/t23-,2
    4+,26+,27+,29-,30+,31+,33
    +/m1/s1;
    UCGLTFMSOJQUDT-YLXJCCLLSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CC
    OCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC
    [C@@H]34)[C@@H](O)[C@H](C)CO)cc1; CC(CO)
    C(C(CC1CCCC2C1CCCC2)NC(=O)C(Cc3ccc(cc3)O
    C)NC(=O)C(C)NC(=O)CN4CCOCC4)O; C[C@H](CO
    )[C@@H]([C@H](C[C@@H]1CCC[C@H]2[C@H]1CCC
    C2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H]
    (C)NC(=O)CN4CCOCC4)O; COc1ccc(C[CH](NC(=
    O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH
    ]3CCC[CH]4CCCC[CH]34)[CH](O)[CH](C)CO)cc
    1
    21671
    GW3
    CHEMBL318721
    DB07862
    ZINC000000015885    		 2 C15 H19 N5 InChI=1S/C15H19N5/c1-3-9(
    4-2)20-8-7-10-12(20)6-5-1
    1-13(10)14(16)19-15(17)18
    -11/h5-9H,3-4H2,1-2H3,(H4
    ,16,17,18,19);
    GCPJCLJGTVTGRF-UHFFFAOYSA-N    		 n3c2ccc1c(ccn1C(CC)CC)c2c(nc3N)N; CCC(CC
    )n1ccc2c1ccc3nc(N)nc(N)c23; CCC(CC)n1ccc
    2c1ccc3c2c(nc(n3)N)N    		 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE;
    GW345
    21672
    GW4
    CHEMBL230259
    ZINC000016052390    		 1 C36 H35 N3 O4 InChI=1S/C36H35N3O4/c1-25
    -33(39-36(43-25)29-13-7-4
    -8-14-29)21-22-42-31-19-1
    7-27(18-20-31)23-30(24-37
    -26(2)40)38-34-16-10-9-15
    -32(34)35(41)28-11-5-3-6-
    12-28/h3-20,30,38H,21-24H
    2,1-2H3,(H,37,40)/t30-/m0
    /s1;
    WCJXONGEWJNZQV-PMERELPUSA-N    		 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(CNC(
    =O)C)Nc4ccccc4C(=O)c5ccccc5; CC(=O)NC[CH
    ](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)Nc4cc
    ccc4C(=O)c5ccccc5; Cc1c(nc(o1)c2ccccc2)C
    COc3ccc(cc3)C[C@@H](CNC(=O)C)Nc4ccccc4C(
    =O)c5ccccc5; O=C(c1ccccc1)c2ccccc2NC(CNC
    (=O)C)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5;
    CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3cccc
    c3)cc1)Nc4ccccc4C(=O)c5ccccc5    		 N-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE
    21673
    GW5
    CHEMBL33899    		 5 C25 H22 O2 InChI=1S/C25H22O2/c1-2-23
    (20-9-5-3-6-10-20)25(21-1
    1-7-4-8-12-21)22-16-13-19
    (14-17-22)15-18-24(26)27/
    h3-18H,2H2,1H3,(H,26,27)/
    b18-15+,25-23-;
    HJQQVNIORAQATK-DDJBQNAASA-N    		 CC/C(=C(\c1ccccc1)/c2ccc(cc2)/C=C/C(=O)O
    )/c3ccccc3; CCC(c1ccccc1)=C(c2ccccc2)c3c
    cc(C=CC(O)=O)cc3; CCC(/c1ccccc1)=C(\c2cc
    ccc2)c3ccc(\C=C\C(O)=O)cc3; O=C(O)\C=C\c
    3ccc(\C(=C(/c1ccccc1)CC)c2ccccc2)cc3; CC
    C(=C(c1ccccc1)c2ccc(cc2)C=CC(=O)O)c3cccc
    c3    		 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID;
    GW5638;
    DPC 974
    21674
    GW6
    CHEMBL1676
    DB08906
    ZINC000003992105    		 4 C27 H29 F3 O6 S InChI=1S/C27H29F3O6S/c1-1
    4-9-16-17-11-19(29)18-10-
    15(31)6-7-24(18,2)26(17,3
    0)21(32)12-25(16,3)27(14,
    23(34)37-13-28)36-22(33)2
    0-5-4-8-35-20/h4-8,10,14,
    16-17,19,21,32H,9,11-13H2
    ,1-3H3/t14-,16+,17+,19+,2
    1+,24+,25+,26+,27+/m1/s1;
    XTULMSXFIHGYFS-VLSRWLAYSA-N    		 O=C(SCF)C5(OC(=O)c1occc1)C4(C)CC(O)C3(F)
    C2(C=CC(=O)C=C2C(F)CC3C4CC5C)C; C[CH]1C[
    CH]2[CH]3C[CH](F)C4=CC(=O)C=C[C]4(C)[C]3
    (F)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=
    O)SCF; C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=
    CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]
    1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F; CC1C
    C2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)S
    CF)OC(=O)c5ccco5)C)O)F)C)F; C[C@@H]1C[C@
    H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[
    C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c
    5occc5)C(=O)SCF    		 (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate;
    Fluticasone furoate
    21675
    GW7
    ZINC000038969783    		 2 C21 H17 Cl F N3 O S InChI=1S/C21H17ClFN3OS/c1
    -2-16-10-18-20(28-16)21(2
    5-12-24-18)26-15-6-7-19(1
    7(22)9-15)27-11-13-4-3-5-
    14(23)8-13/h3-10,12H,2,11
    H2,1H3,(H,24,25,26);
    ABWPTSQSOHEFDW-UHFFFAOYSA-N    		 CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cc
    cc(c4)F; CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c
    (Cl)c3)ncnc2c1; Fc1cccc(c1)COc2ccc(cc2Cl
    )Nc4ncnc3c4sc(c3)CC    		 N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
    21676
    GW8
    ZINC000098208973    		 2 C32 H36 N8 O4 S InChI=1S/C32H36N8O4S/c1-3
    8-17-19-40(20-18-38)30(41
    )24-5-4-6-27(21-24)36-32(
    42)35-26-11-13-28(14-12-2
    6)39(2)29-15-16-33-31(37-
    29)34-25-9-7-23(8-10-25)2
    2-45(3,43)44/h4-16,21H,17
    -20,22H2,1-3H3,(H,33,34,3
    7)(H2,35,36,42);
    HKWWFBIVSCKLOB-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2cccc(NC(=O)Nc3ccc(cc3)
    N(C)c4ccnc(Nc5ccc(C[S](C)(=O)=O)cc5)n4)c
    2; O=C(N1CCN(C)CC1)c5cccc(NC(=O)Nc4ccc(N
    (c2nc(ncc2)Nc3ccc(cc3)CS(=O)(=O)C)C)cc4)
    c5; CN1CCN(CC1)C(=O)c2cccc(c2)NC(=O)Nc3c
    cc(cc3)N(C)c4ccnc(n4)Nc5ccc(cc5)CS(=O)(=
    O)C    		 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea;
    GW830263A
    21677
    GW9
    CHEMBL375270
    DB07863
    ZINC000000039173    		 36 C13 H9 Cl N2 O3 InChI=1S/C13H9ClN2O3/c14-
    12-7-6-10(16(18)19)8-11(1
    2)13(17)15-9-4-2-1-3-5-9/
    h1-8H,(H,15,17);
    DNTSIBUQMRRYIU-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2
    ; c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O
    -]; O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2cccc
    c2    		 2-chloro-5-nitro-N-phenylbenzamide
    21678
    GWA
    ZINC000000860450    		 7 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c1-8(
    14)12-9-4-3-5-10(6-9)13-1
    1(15)7-16-2/h3-6H,7H2,1-2
    H3,(H,12,14)(H,13,15);
    ZDALGCTWWSVNDR-UHFFFAOYSA-N    		 COCC(=O)Nc1cccc(NC(C)=O)c1; CC(=O)Nc1ccc
    c(c1)NC(=O)COC    		 ~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
    21679
    GWB
    CHEMBL365845
    DB07864
    ZINC000000027029    		 1 C17 H16 F N O2 InChI=1S/C17H16FNO2/c1-10
    (2)15-16(21-8-7-11-3-4-11
    )13-9-12(18)5-6-14(13)19-
    17(15)20/h5-6,9-11H,3-4H2
    ,1-2H3,(H,19,20);
    YVJFHKQYMKKIHK-UHFFFAOYSA-N    		 CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3; CC
    (C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O; Fc3c
    cc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3    		 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE
    21680
    GWC    		 2 C16 H13 Cl F N3 O InChI=1S/C16H13ClFN3O/c1-
    21(10-6-8-11(22-2)9-7-10)
    15-14-12(18)4-3-5-13(14)1
    9-16(17)20-15/h3-9H,1-2H3;
    RBKSQTIPGBFFEK-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl; C
    Oc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23    		 2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
    21681
    GWD
    CHEMBL264949
    ZINC000003874852    		 6 C15 H8 Br2 I N O2 InChI=1S/C15H8Br2INO2/c16
    -11-4-7(5-12(17)14(11)20)
    3-10-9-6-8(18)1-2-13(9)19
    -15(10)21/h1-6,20H,(H,19,
    21)/b10-3+;
    LMXYVLFTZRPNRV-XCVCLJGOSA-N    		 c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C
    (=O)N2; c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O
    )Br)C(=O)N2; Brc1cc(cc(Br)c1O)\C=C3/c2cc
    (I)ccc2NC3=O; Oc1c(Br)cc(cc1Br)C=C2C(=O)
    Nc3ccc(I)cc23; Oc1c(Br)cc(cc1Br)\C=C/2C(
    =O)Nc3ccc(I)cc/23    		 (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one
    21682
    GWE
    ZINC000103543969    		 3 C23 H19 Cl F4 N2 O5 S InChI=1S/C23H19ClF4N2O5S/
    c1-12-6-17(36(29,33)34)3-
    4-19(12)30-21(31)11-35-20
    -5-2-15(24)10-18(20)22(32
    )13-7-14(23(26,27)28)9-16
    (25)8-13/h2-10,33-34H,11,
    29H2,1H3,(H,30,31);
    RXLXGVALXIAUEE-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(
    c3)F)C(F)(F)F)Cl)S(N)(O)O; Cc1cc(ccc1NC(
    =O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(
    F)F)[S](N)(O)O; Clc2cc(c(OCC(=O)Nc1ccc(c
    c1C)S(O)(O)N)cc2)C(=O)c3cc(F)cc(c3)C(F)(
    F)F    		 N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide
    21683
    GWF
    CHEMBL4298169
    DB16343    		 1 C29 H25 F4 N3 O5 S InChI=1S/C29H25F4N3O5S/c3
    0-21-9-15(27(37)38)10-23-
    25(21)34-28(42-23)36-16-7
    -8-17(36)12-18(11-16)39-1
    3-20-24(35-41-26(20)14-5-
    6-14)19-3-1-2-4-22(19)40-
    29(31,32)33/h1-4,9-10,14,
    16-18H,5-8,11-13H2,(H,37,
    38)/t16-,17+,18+;
    VYLOOGHLKSNNEK-PIIMJCKOSA-N    		 OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]
    3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C
    7CC7; c1ccc(c(c1)c2c(c(on2)C3CC3)COC4CC5
    CCC(C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(
    F)F; c1ccc(c(c1)c2c(c(on2)C3CC3)COC4C[C@
    H]5CC[C@@H](C4)N5c6nc7c(cc(cc7s6)C(=O)O)
    F)OC(F)(F)F; OC(=O)c1cc(F)c2nc(sc2c1)N3[
    CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC
    (F)(F)F)C7CC7    		 Tropifexor
    21684
    GWG
    CHEMBL4554218
    ZINC000095348295    		 3 C9 H9 N3 O InChI=1S/C9H9N3O/c1-12-7-
    5-3-2-4-6(7)8(11-12)9(10)
    13/h2-5H,1H3,(H2,10,13);
    PVROETJHCUDAFG-UHFFFAOYSA-N    		 Cn1nc(C(N)=O)c2ccccc12; Cn1c2ccccc2c(n1)
    C(=O)N    		 1-methylindazole-3-carboxamide
    21685
    GWH
    ZINC000103543982    		 1 C22 H22 F N5 O3 S InChI=1S/C22H22FN5O3S/c1-
    14(19-12-17(23)6-7-20(19)
    28-26-8-9-27-28)31-21-11-
    16(13-25-22(21)24)15-4-3-
    5-18(10-15)32(2,29)30/h3-
    14,26-27H,1-2H3,(H2,24,25
    )/t14-/m1/s1;
    CNOPXBIRDNNWIV-CQSZACIVSA-N    		 CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4ccc
    c(c4)S(=O)(=O)C; O=S(=O)(c1cccc(c1)c4cc(
    OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C; C[C@
    @H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c
    3cc(F)ccc3N4NC=CN4; C[C@H](c1cc(ccc1N2NC
    =CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C;
    C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=
    O)c3cc(F)ccc3N4NC=CN4    		 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
    21686
    GWI
    CHEMBL1233182
    ZINC000001553543    		 1 C26 H21 Cl2 N3 O6 S InChI=1S/C26H21Cl2N3O6S/c
    1-3-24(32)31-38(35,36)20-
    5-6-22(15(2)8-20)30-25(33
    )14-37-23-7-4-18(27)12-21
    (23)26(34)17-9-16(13-29)1
    0-19(28)11-17/h4-12H,3,14
    H2,1-2H3,(H,30,33)(H,31,3
    2);
    GAQZNFUDILDDDI-UHFFFAOYSA-N    		 CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2
    ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl; CCC(=O
    )N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C
    (=O)c3cc(Cl)cc(c3)C#N)c(C)c1; N#Cc1cc(cc
    (Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc
    2C)S(=O)(=O)NC(=O)CC    		 N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
    21687
    GWJ
    CHEMBL203420    		 1 C23 H17 Cl2 N3 O5 S InChI=1S/C23H17Cl2N3O5S/c
    1-13-6-18(34(27,31)32)3-4
    -20(13)28-22(29)12-33-21-
    5-2-16(24)10-19(21)23(30)
    15-7-14(11-26)8-17(25)9-1
    5/h2-10H,12H2,1H3,(H,28,2
    9)(H2,27,31,32);
    BTOMIMSUTLPSHA-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(
    c3)Cl)C#N)Cl)S(=O)(=O)N; Cc1cc(ccc1NC(=O
    )COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S
    ](N)(=O)=O; N#Cc1cc(cc(Cl)c1)C(=O)c3cc(C
    l)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)N    		 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide
    21688
    GWK    		 4 C32 H52 N4 O7 InChI=1S/C32H52N4O7/c1-21
    -6-8-23(9-7-21)18-26(29(3
    8)32(3,4)41)34-31(40)27(1
    9-24-10-12-25(42-5)13-11-
    24)35-30(39)22(2)33-28(37
    )20-36-14-16-43-17-15-36/
    h10-13,21-23,26-27,29,38,
    41H,6-9,14-20H2,1-5H3,(H,
    33,37)(H,34,40)(H,35,39)/
    t21-,22-,23-,26-,27-,29+/
    m0/s1;
    HWARUQIJJWOYQZ-PSFQLAHKSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CC
    OCC2)C(=O)N[C@@H](C[C@H]3CC[C@H](C)CC3)[
    C@@H](O)C(C)(C)O)cc1; CC1CCC(CC1)CC(C(C(
    C)(C)O)O)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C
    )NC(=O)CN3CCOCC3; CC1CCC(CC1)C[C@@H]([C@
    H](C(C)(C)O)O)NC(=O)[C@H](Cc2ccc(cc2)OC)
    NC(=O)[C@H](C)NC(=O)CN3CCOCC3; COc1ccc(C
    [CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N
    [CH](C[CH]3CC[CH](C)CC3)[CH](O)C(C)(C)O)
    cc1    		 (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
    21689
    GWL    		 2 C18 H25 N5 O3 InChI=1S/C18H25N5O3/c1-2-
    13-16(17(20)23-18(21)22-1
    3)26-11-5-10-25-14-7-4-3-
    6-12(14)8-9-15(19)24/h3-4
    ,6-7H,2,5,8-11H2,1H3,(H2,
    19,24)(H4,20,21,22,23);
    GJKARHOPAGGITP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)N;
    CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(N)=O;
    CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(N)=O    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanamide
    21690
    GWM
    CHEMBL24164
    ZINC000013441017    		 4 C7 H9 O4 P InChI=1S/C7H9O4P/c1-6-2-4
    -7(5-3-6)11-12(8,9)10/h2-
    5H,1H3,(H2,8,9,10);
    JNUCNIFVQZYOCP-UHFFFAOYSA-N    		 Cc1ccc(O[P](O)(O)=O)cc1; Cc1ccc(cc1)OP(=
    O)(O)O    		 (4-methylphenyl) dihydrogen phosphate;
    phosphoric acid mono-p-tolyl ester
    21691
    GWN    		 1 H15 Mo8 O28 InChI=1S/8Mo.15H2O.13O/h;
    ;;;;;;;15*1H2;;;;;;;;;;;;
    ;/q3*+1;3*+2;2*+3;;;;;;;;
    ;;;;;;;;;;;;;;7*+1/p-15;
    IZBWZCCEFXYSQI-UHFFFAOYSA-A    		 O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[M
    o]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%
    12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O
    +]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]7
    9; O[Mo]12(O[Mo]34([O+]1[Mo]567([O+]2[Mo
    ]8(O5)([O+]6[Mo]912([O+]8[Mo]5([O+]9[Mo]
    6(O5)([O+]1[Mo]([O+]73)(O4)(O6)(O2)O)(O)
    O)(O)(O)O)O)(O)O)O)(O)O)(O)O    		 Mo8 cluster
    21692
    GWO    		 0 C19 H23 N O3 InChI=1S/C19H23NO3/c20-17
    (12-15-9-5-2-6-10-15)18(2
    1)13-16(19(22)23)11-14-7-
    3-1-4-8-14/h1-10,16-18,21
    H,11-13,20H2,(H,22,23)/t1
    6-,17+,18-/m1/s1;
    FXTZKZFWIYSHRP-FGTMMUONSA-N    		 c1ccc(cc1)CC(CC(C(Cc2ccccc2)N)O)C(=O)O;
    N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc2ccc
    cc2)C(O)=O; N[CH](Cc1ccccc1)[CH](O)C[CH]
    (Cc2ccccc2)C(O)=O; c1ccc(cc1)C[C@H](C[C@
    H]([C@H](Cc2ccccc2)N)O)C(=O)O    		 (2R,4R,5S)-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
    21693
    GWP
    ZINC000074942043    		 4 C7 H9 N3 O InChI=1S/C7H9N3O/c8-6(11)
    5-3-9-7(10-5)4-1-2-4/h3-4
    H,1-2H2,(H2,8,11)(H,9,10);
    ZIJDZTAYMWKMQH-UHFFFAOYSA-N    		 NC(=O)c1c[nH]c(n1)C2CC2; c1c(nc([nH]1)C2
    CC2)C(=O)N    		 2-cyclopropyl-1~{H}-imidazole-4-carboxamide
    21694
    GWQ    		 0 C43 H25 N9 Ru InChI=1S/C19H9N5.2C12H8N2
    .Ru/c20-10-11-5-6-14-15(9
    -11)24-19-13-4-2-8-22-17(
    13)16-12(18(19)23-14)3-1-
    7-21-16;2*1-3-9-5-6-10-4-
    2-8-14-12(10)11(9)13-7-1;
    /h1-9H;2*1-8H;/q;;;+2;
    BPUYGOQCFHGENR-UHFFFAOYSA-N    		 N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-
    4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%1
    0)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%1
    3)c3nc2c1; c1cc2ccc3ccc[n+]4c3c2[n+](c1)
    [Ru-4]456([n+]7cccc8c7c9[n+]5cccc9cc8)[n
    +]1cccc2c1c1[n+]6cccc1c1c2nc2ccc(cc2n1)C
    #N    		 Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)
    21695
    GWR
    CHEMBL4546097    		 8 C22 H20 Cl2 N4 O4 InChI=1S/C22H20Cl2N4O4/c1
    -26-19-18(20(30)27(22(26)
    31)10-3-11-29)28(13-14-6-
    8-15(23)9-7-14)21(25-19)3
    2-17-5-2-4-16(24)12-17/h2
    ,4-9,12,29H,3,10-11,13H2,
    1H3;
    VYJPVPHNGWEIBT-UHFFFAOYSA-N    		 CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)C
    l)C(=O)N(C1=O)CCCO; CN1C(=O)N(CCCO)C(=O)
    c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12    		 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
    21696
    GWS
    ZINC000000780041    		 3 C13 H18 N2 O InChI=1S/C13H18N2O/c16-13
    (9-11-5-2-1-3-6-11)15-12-
    7-4-8-14-10-12/h4,7-8,10-
    11H,1-3,5-6,9H2,(H,15,16);
    SIURWXONEBYXJD-UHFFFAOYSA-N    		 O=C(CC1CCCCC1)Nc2cccnc2; c1cc(cnc1)NC(=O
    )CC2CCCCC2    		 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
    21697
    GWT    		 6 C37 H61 N4 O7 InChI=1S/C37H60N4O7/c1-25
    (38-33(42)24-41-18-20-48-
    21-19-41)35(44)40-32(23-2
    7-12-16-30(47-4)17-13-27)
    36(45)39-31(34(43)37(2,3)
    46)22-26-10-14-29(15-11-2
    6)28-8-6-5-7-9-28/h12-13,
    16-17,25-26,28-29,31-32,3
    4,43,46H,5-11,14-15,18-24
    H2,1-4H3,(H,38,42)(H,39,4
    5)(H,40,44)/p+1/t25-,26-,
    29-,31-,32-,34+/m0/s1;
    NFVZHPQTUYEZDK-NNJWJGHISA-O    		 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+
    ]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC
    3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1; C[C@@H
    ](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H
    ](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)N
    C(=O)C[NH+]4CCOCC4; COc1ccc(C[CH](NC(=O)
    [CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[
    CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)
    cc1; CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC
    2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[N
    H+]4CCOCC4    		 (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
    21698
    GWU    		 1 C23 H33 N9 O4 InChI=1S/C23H33N9O4/c24-7
    -4-9-31(10-8-26-23(35)27-
    11-15-5-2-1-3-6-15)12-16-
    18(33)19(34)22(36-16)32-1
    4-30-17-20(25)28-13-29-21
    (17)32/h1-3,5-6,13-14,16,
    18-19,22,33-34H,4,7-12,24
    H2,(H2,25,28,29)(H2,26,27
    ,35)/t16-,18-,19-,22-/m1/
    s1;
    XDYSZBVLXUKRDP-WGQQHEPDSA-N    		 c1ccc(cc1)CNC(=O)NCCN(CCCN)CC2C(C(C(O2)n
    3cnc4c3ncnc4N)O)O; NCCCN(CCNC(=O)NCc1ccc
    cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)
    ncnc34; NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
    ; c1ccc(cc1)CNC(=O)NCCN(CCCN)C[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; N
    CCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)
    ncnc32)C(O)C1O    		 5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
    21699
    GWV
    ZINC000000152549    		 2 C12 H20 N2 InChI=1S/C12H20N2/c1-10(2
    )13-9-11-5-7-12(8-6-11)14
    (3)4/h5-8,10,13H,9H2,1-4H
    3;
    NZXPKDJRJFKEIC-UHFFFAOYSA-N    		 CC(C)NCc1ccc(cc1)N(C)C ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
    21700
    GWW    		 0 H5 Mo O5 InChI=1S/Mo.5H2O/h;5*1H2/
    q+5;;;;;/p-5;
    YKIBNQKYGDOJJG-UHFFFAOYSA-I    		 O[Mo](O)(O)(O)O pentakis(oxidanyl)molybdenum
    21701
    GWX
    ZINC000043195715    		 1 C26 H46 N4 O4 InChI=1S/C26H46N4O4/c1-25
    (2)18-12-13-26(25,3)21(16
    -18)30-22(31)20(15-17-9-5
    -4-6-10-17)29-24(34)28-19
    (23(32)33)11-7-8-14-27/h1
    7-21H,4-16,27H2,1-3H3,(H,
    30,31)(H,32,33)(H2,28,29,
    34)/t18-,19+,20-,21+,26+/
    m1/s1;
    AUFLFYNRNWZZKB-DMOSHBFOSA-N    		 CC1(C2CCC1(C(C2)NC(=O)C(CC3CCCCC3)NC(=O)
    NC(CCCCN)C(=O)O)C)C; CC1(C)[CH]2CC[C]1(C
    )[CH](C2)NC(=O)[CH](CC3CCCCC3)NC(=O)N[CH
    ](CCCCN)C(O)=O; CC1(C)[C@@H]2CC[C@@]1(C)
    [C@H](C2)NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[
    C@@H](CCCCN)C(O)=O; C[C@@]12CC[C@@H](C1(
    C)C)C[C@@H]2NC(=O)[C@@H](CC3CCCCC3)NC(=O
    )N[C@@H](CCCCN)C(=O)O    		 (2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID
    21702
    GWY
    ZINC000097166124    		 3 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    4(5-8-2-3-15-6-8)10-9(11)
    4-12-7-13-10/h4,7-8H,2-3,
    5-6H2,1H3/t8-/m0/s1;
    OYKZBUOZAYBEHE-QMMMGPOBSA-N    		 CN(CC1CCOC1)c2c(cncn2)Cl; CN(C[C@@H]1CCO
    C1)c2ncncc2Cl; CN(C[C@@H]1CCOC1)c2c(cncn
    2)Cl; CN(C[CH]1CCOC1)c2ncncc2Cl    		 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine
    21703
    GWZ    		 10 C40 H61 N5 O7 InChI=1S/C40H61N5O7/c1-27
    (2)23-32(36(47)40(5,6)51)
    42-39(50)34(25-30-15-11-8
    -12-16-30)44-38(49)33(24-
    28(3)4)43-37(48)31(18-17-
    29-13-9-7-10-14-29)41-35(
    46)26-45-19-21-52-22-20-4
    5/h7-16,27-28,31-34,36,47
    ,51H,17-26H2,1-6H3,(H,41,
    46)(H,42,50)(H,43,48)(H,4
    4,49)/t31-,32-,33-,34-,36
    +/m0/s1;
    OXAAUYRSFCOFLZ-PXAMCWLLSA-N    		 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)
    [C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=
    O)CN3CCOCC3)[C@@H](O)C(C)(C)O; CC(C)C[CH
    ](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C
    )NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[
    CH](O)C(C)(C)O; CC(C)C[C@@H]([C@H](C(C)(
    C)O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](
    CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3C
    COCC3; CC(C)CC(C(C(C)(C)O)O)NC(=O)C(Cc1c
    cccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)
    NC(=O)CN3CCOCC3
    21704
    GX0
    CHEMBL1407943
    DB15932
    ZINC000000057260    		 4 C19 H20 Cl N3 InChI=1S/C19H20ClN3/c20-1
    6-9-7-15(8-10-16)13-23-18
    -6-2-1-5-17(18)21-19(23)1
    4-22-11-3-4-12-22/h1-2,5-
    10H,3-4,11-14H2;
    CJXAEXPPLWQRFR-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CN4CCCC4;
    Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1    		 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;
    Clemizole
    21705
    GX1
    ZINC000058650725    		 0 C12 H19 N6 O6 P S InChI=1S/C12H19N6O6PS/c13
    -12-16-10-9(11(20)17-12)1
    4-5-18(10)8-3-6(19)7(24-8
    )4-23-25(21,22)15-1-2-26/
    h5-8,19,26H,1-4H2,(H2,15,
    21,22)(H3,13,16,17,20)/t6
    -,7+,8+/m0/s1;
    VONCJIFEOZVCEV-XLPZGREQSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(=O)NCCS)O3; c1nc2c(n1C3CC(C(O3)C
    OP(=O)(NCCS)O)O)N=C(NC2=O)N; c1nc2c(n1[C
    @H]3C[C@@H]([C@H](O3)CO[P@](=O)(NCCS)O)O
    )N=C(NC2=O)N; O=P(O)(OCC3OC(n2cnc1c2N=C(
    N)NC1=O)CC3O)NCCS; NC1=Nc2n(cnc2C(=O)N1)
    [C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O
    3    		 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine
    21706
    GX2    		 1 H17 Mo14 O47 InChI=1S/14Mo.17H2O.30O/h
    ;;;;;;;;;;;;;;17*1H2;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    /q;;;5*+1;6*+2;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;/p-17;
    CTEDOAJRLHQTLF-UHFFFAOYSA-A    		 O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O
    1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O
    )(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(
    O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O
    %13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%1
    5)(O9)O[Mo](O)(O)(O%11)(O%14)O%17; O[Mo]
    12O[Mo]345O[Mo]6(O3)(O[Mo]78(O1)O[Mo]9(O
    7)(O[Mo]13(O2)O[Mo](O1)(O4)(O[Mo]124(O[M
    o]7(O[Mo]%10(O6)(O[Mo](O8)(O%10)(O[Mo]6(
    O7)(O9)(O[Mo](O3)(O6)(O1)(O)O)O)(O)O)(O[
    Mo](O5)(O2)(O4)(O)O)O)O)O)(O)O)(O)O)(O)O    		 Mo14O47 cluster
    21707
    GX3
    CHEMBL4068509    		 1 C26 H30 Cl2 N6 O4 InChI=1S/C26H30Cl2N6O4/c1
    -5-20(35)33-11-9-32(10-12
    -33)7-6-8-34-24-16(15-30-
    26(29-2)31-24)13-17(25(34
    )36)21-22(27)18(37-3)14-1
    9(38-4)23(21)28/h5,13-15H
    ,1,6-12H2,2-4H3,(H,29,30,
    31);
    PUIXMSRTTHLNKI-UHFFFAOYSA-N    		 CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)
    OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C; CNc1ncc2
    C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4
    c(Cl)c(OC)cc(OC)c4Cl    		 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;
    PRN1371
    21708
    GX4
    CHEMBL1468135
    ZINC000000218564    		 11 C14 H17 F N2 O InChI=1S/C14H17FN2O/c15-1
    2-3-5-13(6-4-12)16-7-9-17
    (10-8-16)14(18)11-1-2-11/
    h3-6,11H,1-2,7-10H2;
    FYCKRJKFEXRNGG-UHFFFAOYSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)C3CC3)F; Fc1ccc(
    cc1)N2CCN(CC2)C(=O)C3CC3    		 cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
    21709
    GX5    		 2 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-2
    0(10-5-7-11(21-2)8-6-10)1
    4-13-12(4-3-9-17-13)18-15
    (16)19-14/h3-9H,1-2H3;
    RMEGSJKWVTVCMY-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC)c2c3c(cccn3)nc(n2)Cl; CO
    c1ccc(cc1)N(C)c2nc(Cl)nc3cccnc23    		 2-chloranyl-N-(4-methoxyphenyl)-N-methyl-pyrido[3,2-d]pyrimidin-4-amine
    21710
    GX6    		 2 C23 H18 F3 N5 O2 InChI=1S/C23H18F3N5O2/c1-
    2-7-23(21(11-22(25,26)12-
    21)13-33-20(28)31-23)16-8
    -15(4-5-17(16)24)30-19(32
    )18-6-3-14(9-27)10-29-18/
    h3-6,8,10H,11-13H2,1H3,(H
    2,28,31)(H,30,32)/t23-/m1
    /s1;
    GBDJTQDCHCBNSY-HSZRJFAPSA-N    		 CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC
    (=O)c4ccc(cn4)C#N)ccc3F; CC#CC1(C2(CC(C2
    )(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(c
    n4)C#N; CC#C[C@]1(C2(CC(C2)(F)F)COC(=N1)
    N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N; CC#C[C
    ]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4cc
    c(cn4)C#N)ccc3F    		 N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
    21711
    GX7
    ZINC000000186837    		 1 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c14-9
    -8(6-11-10(15)13-9)12-7-4
    -2-1-3-5-7/h6-7,12H,1-5H2
    ,(H2,11,13,14,15);
    WHMIGQGVTIZZPV-UHFFFAOYSA-N    		 N1C=C(C(NC1=O)=O)NC2CCCCC2; C1CCC(CC1)NC
    2=CNC(=O)NC2=O; O=C1NC=C(NC2CCCCC2)C(=O)
    N1    		 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione
    21712
    GX8
    CHEMBL5172581    		 1 C31 H30 N2 O11 S2 InChI=1S/C31H30N2O11S2/c1
    -42-24-9-13-26(14-10-24)4
    5(38,39)32(19-30(34)35)23
    -8-17-28(29(18-23)44-21-2
    2-6-4-3-5-7-22)33(20-31(3
    6)37)46(40,41)27-15-11-25
    (43-2)12-16-27/h3-18H,19-
    21H2,1-2H3,(H,34,35)(H,36
    ,37);
    WLXLBNHWWYEQCG-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c
    2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc
    4)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c
    2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c
    (OCc4ccccc4)c2    		 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
    21713
    GXA
    CHEMBL4215846    		 2 C25 H25 F3 N4 O4 InChI=1S/C25H25F3N4O4/c1-
    31-14-21(30-15-31)17-4-7-
    22(20(13-17)24(29)34)35-1
    8-8-10-32(11-9-18)23(33)1
    2-16-2-5-19(6-3-16)36-25(
    26,27)28/h2-7,13-15,18H,8
    -12H2,1H3,(H2,29,34);
    VXJAFFGXYYHGQN-UHFFFAOYSA-N    		 Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C
    (=O)Cc4ccc(cc4)OC(F)(F)F; Cn1cnc(c1)c2cc
    c(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c
    (c2)C(N)=O; NC(c3c(OC2CCN(C(Cc1ccc(cc1)O
    C(F)(F)F)=O)CC2)ccc(c3)c4ncn(C)c4)=O    		 5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
    21714
    GXB    		 11 C92 H139 N19 O39 InChI=1S/C92H139N19O39/c1
    -58(114)94-22-32-108(87(1
    33)63-8-4-61(5-9-63)50-11
    0-52-65(104-106-110)56-14
    5-91(89(135)136)48-67(117
    )83(147-59(2)115)85(149-9
    1)81(131)69(119)54-112)33
    -24-96-73(123)14-16-75(12
    5)98-26-36-139-42-44-141-
    38-28-100-77(127)18-20-79
    (129)102-30-40-143-46-47-
    144-41-31-103-80(130)21-1
    9-78(128)101-29-39-142-45
    -43-140-37-27-99-76(126)1
    7-15-74(124)97-25-35-109(
    34-23-95-72(122)13-12-71(
    93)121)88(134)64-10-6-62(
    7-11-64)51-111-53-66(105-
    107-111)57-146-92(90(137)
    138)49-68(118)84(148-60(3
    )116)86(150-92)82(132)70(
    120)55-113/h4-11,52-53,67
    -70,81-86,112-113,117-120
    ,131-132H,12-51,54-57H2,1
    -3H3,(H2,93,121)(H,94,114
    )(H,95,122)(H,96,123)(H,9
    7,124)(H,98,125)(H,99,126
    )(H,100,127)(H,101,128)(H
    ,102,129)(H,103,130)(H,13
    5,136)(H,137,138)/t67?,68
    -,69?,70+,81?,82+,83?,84+
    ,85?,86-,91?,92+/m0/s1;
    NBOMXQZYLQVMQG-PGDFXJOBSA-N    		 CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O
    )CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCN
    C(=O)CCC(=O)NCCN(CCNC(=O)CCC(N)=O)C(=O)c
    1ccc(Cn2cc(CO[C@@]3(C[C@H](O)[C@@H](OC(C
    )=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)
    nn2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(OC(
    C)=O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4; CC(
    =O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CC
    C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=
    O)CCC(=O)NCCN(CCNC(=O)CCC(=O)N)C(=O)c1cc
    c(cc1)Cn2cc(nn2)COC3(CC(C(C(O3)C(C(CO)O)
    O)OC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(
    nn5)COC6(CC(C(C(O6)C(C(CO)O)O)OC(=O)C)O)
    C(=O)O; CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCC
    OCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NC
    COCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)
    N)C(=O)c1ccc(cc1)Cn2cc(nn2)CO[C@@]3(C[C@
    @H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O
    )OC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(n
    n5)COC6(CC(C(C(O6)C(C(CO)O)O)OC(=O)C)O)C
    (=O)O; CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCO
    CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCC
    OCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(N)=O
    )C(=O)c1ccc(Cn2cc(CO[C]3(C[CH](O)[CH](OC
    (C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)nn
    2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(OC(C)
    =O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4    		 Sialylated precision glycomacromolecule
    21715
    GXC    		 1 C19 H27 N5 O5 S InChI=1S/C19H27N5O5S/c1-3
    -15-17(18(20)23-19(21)22-
    15)29-11-6-10-28-16-8-5-4
    -7-14(16)9-12-30(26,27)24
    -13(2)25/h4-5,7-8H,3,6,9-
    12H2,1-2H3,(H,24,25)(H4,2
    0,21,22,23);
    PGOILUWYBOCROS-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=
    O)NC(=O)C; CCc1nc(N)nc(N)c1OCCCOc2ccccc2
    CC[S](=O)(=O)NC(C)=O; CCc1nc(N)nc(N)c1OC
    CCOc1ccccc1CCS(=O)(=O)NC(C)=O    		 N-[2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)ethanesulfonyl]acetamide
    21716
    GXD
    CHEMBL185070
    ZINC000028370558    		 1 C10 H6 Cl2 O4 InChI=1S/C10H6Cl2O4/c11-5
    -2-1-3-6(12)9(5)7(13)4-8(
    14)10(15)16/h1-3H,4H2,(H,
    15,16);
    JNJNEAZUJSUZGZ-UHFFFAOYSA-N    		 OC(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl; c1(cccc
    (Cl)c1C(CC(C(O)=O)=O)=O)Cl; c1cc(c(c(c1)
    Cl)C(=O)CC(=O)C(=O)O)Cl    		 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
    21717
    GXE
    CHEMBL5186653    		 4 C6 H6 Se InChI=1S/C6H6Se/c7-6-4-2-
    1-3-5-6/h1-5,7H;
    WDODWFPDZYSKIA-UHFFFAOYSA-N    		 [SeH]c1ccccc1; c1ccc(cc1)[SeH] benzeneselenol
    21718
    GXF    		 2 C26 H29 Cl N8 O3 S InChI=1S/C26H29ClN8O3S/c2
    7-17-7-5-15(6-8-17)16-3-1
    -4-18(11-16)34-26(29)30-9
    -2-10-39-12-19-21(36)22(3
    7)25(38-19)35-14-33-20-23
    (28)31-13-32-24(20)35/h1,
    3-8,11,13-14,19,21-22,25,
    36-37H,2,9-10,12H2,(H2,28
    ,31,32)(H3,29,30,34)/t19-
    ,21-,22-,25-/m1/s1;
    CEYIEWVKCKYWPH-PTGPVQHPSA-N    		 c1cc(cc(c1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4
    c3ncnc4N)O)O)c5ccc(cc5)Cl; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CSCCCNC(=N)Nc4cccc(c4)c5cc
    c(Cl)cc5)[CH](O)[CH]3O; [H]/N=C(\NCCCSC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)O)/Nc4cccc(c4)c5ccc(cc5)Cl; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccc
    c(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O; Clc1
    ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc
    3c(N)ncnc32)C(O)C1O    		 5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
    21719
    GXG    		 1 C10 H6 F2 O4 InChI=1S/C10H6F2O4/c11-5-
    2-1-3-6(12)9(5)7(13)4-8(1
    4)10(15)16/h1-3H,4H2,(H,1
    5,16);
    XDJANDPQWKAGNO-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C(=O)CC(=O)C(=O)O)F; OC(=O
    )C(=O)CC(=O)c1c(F)cccc1F; c1(cccc(c1C(CC
    (C(O)=O)=O)=O)F)F    		 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
    21720
    GXH    		 1 C31 H28 F N5 O3 S InChI=1S/C31H28FN5O3S/c1-
    39-25-13-14-26(40-2)21(18
    -25)10-15-28(38)34-27-19-
    22(16-17-33-27)30-29(20-8
    -11-23(32)12-9-20)35-31(4
    1-30)37-36-24-6-4-3-5-7-2
    4/h3-9,11-14,16-19,36H,10
    ,15H2,1-2H3,(H,35,37)(H,3
    3,34,38);
    IREZAYNVTNYSLH-UHFFFAOYSA-N    		 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4
    ccccc4)nc3c5ccc(F)cc5)c1; COc1ccc(c(c1)C
    CC(=O)Nc2cc(ccn2)c3c(nc(s3)NNc4ccccc4)c5
    ccc(cc5)F)OC    		 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
    21721
    GXI    		 2 C16 H13 Cl F N3 O InChI=1S/C16H13ClFN3O/c1-
    21(11-4-6-12(22-2)7-5-11)
    15-13-8-3-10(18)9-14(13)1
    9-16(17)20-15/h3-9H,1-2H3;
    YDRSHVVNDQRNJH-UHFFFAOYSA-N    		 COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23; C
    N(c1ccc(cc1)OC)c2c3ccc(cc3nc(n2)Cl)F    		 2-chloranyl-7-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
    21722
    GXJ    		 1 C19 H26 N4 O4 InChI=1S/C19H26N4O4/c1-3-
    14-16(17(20)23-19(21)22-1
    4)27-10-6-9-26-15-8-5-4-7
    -13(15)11-12(2)18(24)25/h
    4-5,7-8,12H,3,6,9-11H2,1-
    2H3,(H,24,25)(H4,20,21,22
    ,23)/t12-/m1/s1;
    ZLMWHEULHKTIRM-GFCCVEGCSA-N    		 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
    ; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C
    (O)=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@
    @H](C)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCOc2c
    cccc2C[C@H](C)C(=O)O; CCc1c(c(nc(n1)N)N)
    OCCCOc2ccccc2CC(C)C(=O)O    		 (2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
    21723
    GXK
    CHEMBL4525939    		 1 C17 H15 Cl N6 InChI=1S/C17H15ClN6/c18-1
    6-6-14(19-7-10-1-2-10)17-
    20-9-15(24(17)23-16)11-3-
    4-13-12(5-11)8-21-22-13/h
    3-6,8-10,19H,1-2,7H2,(H,2
    1,22);
    FLFMYUGDCXTOQI-UHFFFAOYSA-N    		 c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]
    n2; Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH
    ]cc5c4    		 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
    21724
    GXL
    ZINC000001532549    		 19 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4+,5-,6+/m
    0/s1;
    WQZGKKKJIJFFOK-SXUWKVJYSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; OC[C@@H]1O[C@@H](
    O)[C@@H](O)[C@H](O)[C@@H]1O; C([C@H]1[C@
    H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-L-galactopyranose;
    alpha-L-galactose;
    L-galactose;
    galactose
    21725
    GXM
    CHEMBL1829212
    ZINC000101981294    		 1 C10 H7 N O6 InChI=1S/C10H7NO6/c12-8(5
    -9(13)10(14)15)6-3-1-2-4-
    7(6)11(16)17/h1-5,13H,(H,
    14,15)/b9-5-;
    APXXDBVLXHIFHL-UITAMQMPSA-N    		 c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-]
    )=O; OC(=O)C(O)=CC(=O)c1ccccc1[N+]([O-])
    =O; c1ccc(c(c1)C(=O)C=C(C(=O)O)O)[N+](=O
    )[O-]; c1ccc(c(c1)C(=O)/C=C(/C(=O)O)\O)[
    N+](=O)[O-]; OC(=O)\C(O)=C\C(=O)c1ccccc1
    [N+]([O-])=O    		 (2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
    21726
    GXN
    CHEMBL3622051
    ZINC000473133947    		 4 C19 H23 Br N2 O6 S InChI=1S/C19H23BrN2O6S/c1
    -25-16-9-14-11-22(5-4-13(
    14)8-17(16)28-29(21,23)24
    )10-12-6-15(20)19(27-3)18
    (7-12)26-2/h6-9H,4-5,10-1
    1H2,1-3H3,(H2,21,23,24);
    AAQOREQGNICBFR-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)O
    S(=O)(=O)N; COc1cc2CN(CCc2cc1O[S](N)(=O)
    =O)Cc3cc(Br)c(OC)c(OC)c3    		 [2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
    21727
    GXO
    CHEMBL4787795    		 4 C40 H51 F4 N5 O9 S InChI=1S/C40H51F4N5O9S/c1
    -7-23-16-22(2)10-8-9-11-2
    5-20-39(25,35(52)48-59(54
    ,55)38(5)13-14-38)47-32(5
    0)29-18-26(57-33-27-19-28
    (41)30(56-6)17-24(27)12-1
    5-45-33)21-49(29)34(51)31
    (23)46-36(53)58-37(3,4)40
    (42,43)44/h9,11-12,15,17,
    19,22-23,25-26,29,31H,7-8
    ,10,13-14,16,18,20-21H2,1
    -6H3,(H,46,53)(H,47,50)(H
    ,48,52)/b11-9-/t22-,23-,2
    5-,26-,29+,31+,39-/m1/s1;
    IJNUZTYJYYUXSD-SMNGPBTOSA-N    		 CC[CH]1C[CH](C)CCC=C[CH]2C[C]2(NC(=O)[CH
    ]3C[CH](CN3C(=O)[CH]1NC(=O)OC(C)(C)C(F)(
    F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)
    (=O)C6(C)CC6; CC[C@@H]1C[C@H](C)CC\C=C/[
    C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O
    )[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc
    (OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6;
    CCC1CC(CCC=CC2CC2(NC(=O)C3CC(CN3C(=O)C1N
    C(=O)OC(C)(C)C(F)(F)F)Oc4c5cc(c(cc5ccn4)
    OC)F)C(=O)NS(=O)(=O)C6(CC6)C)C; CC[C@@H]
    1C[C@@H](CC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@
    H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(
    F)(F)F)Oc4c5cc(c(cc5ccn4)OC)F)C(=O)NS(=O
    )(=O)C6(CC6)C)C    		 [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
    21728
    GXP
    ZINC000100624191    		 2 C5 H6 O5 InChI=1S/C5H6O5/c6-2-3(7)
    1-4(8)5(9)10/h2-3,7H,1H2,
    (H,9,10)/t3-/m0/s1;
    QZKCWTOLHHFWCD-VKHMYHEASA-N    		 O=CC(O)CC(=O)C(=O)O; C(C(C=O)O)C(=O)C(=O
    )O; C([C@@H](C=O)O)C(=O)C(=O)O; O[C@@H](
    CC(=O)C(O)=O)C=O; O[CH](CC(=O)C(O)=O)C=O    		 (4S)-4-hydroxy-2,5-dioxopentanoic acid
    21729
    GXQ    		 2 C12 H28 N4 InChI=1S/C12H28N4/c13-7-1
    -9-15-11-3-5-12(6-4-11)16
    -10-2-8-14/h11-12,15-16H,
    1-10,13-14H2/t11-,12-;
    PYBOSIQOXDJMFB-HAQNSBGRSA-N    		 NCCCN[CH]1CC[CH](CC1)NCCCN; C1CC(CCC1NCC
    CN)NCCCN; NCCCN[C@@H]1CC[C@H](CC1)NCCCN    		 N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine
    21730
    GXR
    CHEMBL1586
    ZINC000004097285    		 1 C22 H29 Cl O5 InChI=1S/C22H29ClO5/c1-12
    -8-16-15-5-4-13-9-14(25)6
    -7-19(13,2)21(15,23)17(26
    )10-20(16,3)22(12,28)18(2
    7)11-24/h6-7,9,12,15-17,2
    4,26,28H,4-5,8,10-11H2,1-
    3H3/t12-,15-,16-,17-,19-,
    20-,21-,22-/m0/s1;
    NBMKJKDGKREAPL-DVTGEIKXSA-N    		 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4
    (C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)
    C(=O)CO; C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C
    [C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(O)C(=
    O)CO; C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=
    C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)C
    O)O)C)O)Cl)C; CC1CC2C3CCC4=CC(=O)C=CC4(C
    3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C    		 (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
    21731
    GXS
    ZINC000013542639    		 2 C5 H6 O5 InChI=1S/C5H6O5/c6-2-3(7)
    1-4(8)5(9)10/h2-3,7H,1H2,
    (H,9,10)/t3-/m1/s1;
    QZKCWTOLHHFWCD-GSVOUGTGSA-N    		 O=CC(O)CC(=O)C(=O)O; C(C(C=O)O)C(=O)C(=O
    )O; C([C@H](C=O)O)C(=O)C(=O)O; O[C@H](CC
    (=O)C(O)=O)C=O; O[CH](CC(=O)C(O)=O)C=O    		 (4R)-4-hydroxy-2,5-dioxopentanoic acid
    21732
    GXT
    CHEMBL1606435
    ZINC000008437750    		 2 C2 H2 O2 InChI=1S/C2H2O2/c3-1-2-4/
    h1-2H;
    LEQAOMBKQFMDFZ-UHFFFAOYSA-N    		 C(=O)C=O; O=CC=O ethanedial
    21733
    GXU
    CHEMBL2110734
    DB17062
    ZINC000001908550    		 5 C20 H19 N4 O3 InChI=1S/C20H19N4O3/c1-13
    -23(9-10-27-2)17-18(24(13
    )12-14-11-21-7-8-22-14)20
    (26)16-6-4-3-5-15(16)19(1
    7)25/h3-8,11H,9-10,12H2,1
    -2H3/q+1;
    OTSOOHRUMBRSHZ-UHFFFAOYSA-N    		 Cc1n(c2c([n+]1Cc3cnccn3)C(=O)c4ccccc4C2=
    O)CCOC; COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)
    c4ccccc4C(=O)c13    		 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
    21734
    GXV
    ZINC000000901286    		 5 C3 H6 O3 InChI=1S/C3H6O3/c4-1-3(6)
    2-5/h1,3,5-6H,2H2/t3-/m1/
    s1;
    MNQZXJOMYWMBOU-GSVOUGTGSA-N    		 C([C@@H](C=O)O)O; OC[C@H](O)C=O; OCC(O)C
    =O; C(C(C=O)O)O; OC[CH](O)C=O    		 L-glyceraldehyde;
    Glyceraldehyde;
    (2S)-2,3-dihydroxypropanal
    21735
    GXW    		 1 Cu H2 O61 P2 W17 InChI=1S/Cu.2HO4P.17H2O.3
    6O.17W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;/h;2*5H;17
    *1H2;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;/q;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;17*+1/p-17;
    FJYYOMDTXNHMAS-UHFFFAOYSA-A    		 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]
    23O[W]456O[W]78O[Cu]9%10O[W]%11%12O[W]%1
    3%14O[W]%15%16O[W]1(O9)(O%11)O[W](O7)(O4
    )O[W]%17%18(O[PH]%19%20O[W]%21%22%23O[W]
    %24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O%12)(
    O%24)O[W](O%19)(O%13)(O%21)O[W]%25%26(O%
    22)O[W]%27(O%14)(O%15)O[W](O[W](O6)(O%17
    )O%23)(O%18)(O%25)[O]%20%26%27)O%16; [O]
    [W]1234O[Cu]56O[W]78(O1)(O2P91O2[W]%10%1
    1(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]57
    (O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[W]
    234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)(O
    5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)(O
    3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)(O
    [W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])[O
    ])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O
    ]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[
    PH]23O[W]456O[W]78O[Cu@@]9%10O[W]%11%12O
    [W]%13%14O[W]%15%16O[W]1(O9)(O%11)O[W](O
    7)(O4)O[W]%17%18(O[PH]%19%20O[W]%21%22%2
    3O[W]%24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O
    %12)(O%24)O[W](O%19)(O%13)(O%21)O[W]%25%
    26(O%22)O[W]%27(O%14)(O%15)O[W](O[W](O6)
    (O%17)O%23)(O%18)(O%25)[O]%20%26%27)O%16    		 Cu(II)-substituted Wells-Dawson
    21736
    GXY
    ZINC000009372393    		 4 C8 H10 Br N O2 InChI=1S/C8H10BrNO2/c1-11
    -7-4-6(10)8(12-2)3-5(7)9/
    h3-4H,10H2,1-2H3;
    YLONQFVJDASUEB-UHFFFAOYSA-N    		 COc1cc(Br)c(OC)cc1N; COc1cc(c(cc1Br)OC)N 4-bromo-2,5-dimethoxyaniline
    21737
    GXZ    		 1 H2 Ni O61 P2 W17 InChI=1S/Ni.2HO4P.17H2O.3
    6O.17W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;/h;2*5H;17
    *1H2;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;/q;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;17*+1/p-17;
    HLPLUIGJBNKVKD-UHFFFAOYSA-A    		 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]
    23O[W]456O[Ni@@]78O[W]9%10O[W]%11%12O[W]
    (O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17
    %18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22
    %23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)
    O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(
    O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)
    O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6; [
    O][W]1234O[Ni]56O[W]78(O1)(O2P91O2[W]%10
    %11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W]
    57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O[
    W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12)
    (O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1)
    (O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1)
    (O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O])
    [O])[O])[O])[O])[O])[O])[O])[O])[O])[O])
    [O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
    1[PH]23O[W]456O[Ni]78O[W]9%10O[W]%11%12O
    [W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16
    %17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]
    %22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(
    O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%2
    2)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%
    14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6    		 Ni(II)-substituted Wells-Dawson
    21738
    GY0    		 1 C14 H24 O5 S InChI=1S/C14H24O5S/c1-11(
    15)6-4-3-5-7-12(16)10-14(
    18)20-9-8-13(17)19-2/h5,7
    ,11-12,15-16H,3-4,6,8-10H
    2,1-2H3/b7-5+/t11-,12+/m1
    /s1;
    ALEAPVQZLMYNNX-BAEOLTKYSA-N    		 C[C@H](CCC/C=C/[C@@H](CC(=O)SCCC(=O)OC)O
    )O; CC(CCCC=CC(CC(=O)SCCC(=O)OC)O)O; COC
    (=O)CCSC(=O)C[CH](O)C=CCCC[CH](C)O; COC(
    =O)CCSC(=O)C[C@@H](O)\C=C\CCC[C@@H](C)O    		 methyl 3-[(E,3R,9R)-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate
    21739
    GY1
    CHEMBL3623612
    ZINC000219046121    		 4 C42 H53 N O11 InChI=1S/C42H53NO11/c1-48
    -34-20-18-27(22-35(34)49-
    2)17-19-33(29-14-11-15-31
    (23-29)53-26-38(44)45)54-
    42(47)32-16-9-10-21-43(32
    )41(46)39(28-12-7-6-8-13-
    28)30-24-36(50-3)40(52-5)
    37(25-30)51-4/h11,14-15,1
    8,20,22-25,28,32-33,39H,6
    -10,12-13,16-17,19,21,26H
    2,1-5H3,(H,44,45)/t32-,33
    +,39-/m0/s1;
    OEQZPFWOEOOISR-AKTKKGGCSA-N    		 COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O
    )[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5
    cccc(OCC(O)=O)c5)cc1OC; COc1ccc(CC[CH](O
    C(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(
    OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
    ; COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O
    )O)OC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(
    c(c4)OC)OC)OC)C5CCCCC5; COc1ccc(cc1OC)CC
    C(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)
    C(c4cc(c(c(c4)OC)OC)OC)C5CCCCC5    		 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
    21740
    GY2    		 2 C16 H13 Cl F N3 O InChI=1S/C16H13ClFN3O/c1-
    21(11-4-6-12(22-2)7-5-11)
    15-13-9-10(18)3-8-14(13)1
    9-16(17)20-15/h3-9H,1-2H3;
    ADRFNWYRQHDFFC-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC)c2c3cc(ccc3nc(n2)Cl)F; C
    Oc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23    		 2-chloranyl-6-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
    21741
    GY3
    ZINC000103544004    		 5 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c1-4-
    13-10-12(3)11-14(5-2)15(1
    3)16-17(21)19-6-8-23-9-7-
    20(19)18(16)22/h4,10-11,1
    6H,1,5-9H2,2-3H3;
    CYYDMVKNZPACLF-UHFFFAOYSA-N    		 CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C;
    O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC
    3; CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=
    O    		 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione
    21742
    GY4    		 1 C17 H16 Cl N3 O5 InChI=1S/C17H16ClN3O5/c18
    -10-5-3-9(4-6-10)8-12(22)
    21-7-1-2-11(21)15-19-13(1
    7(25)26)14(23)16(24)20-15
    /h3-6,11,23H,1-2,7-8H2,(H
    ,25,26)(H,19,20,24)/t11-/
    m0/s1;
    CQILGBVKKQRECN-NSHDSACASA-N    		 OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=
    O)Cc3ccc(Cl)cc3; C3(NC(C1CCCN1C(=O)Cc2cc
    c(Cl)cc2)=NC(=C3O)C(O)=O)=O; OC(=O)C1=C(
    O)C(=O)NC(=N1)[CH]2CCCN2C(=O)Cc3ccc(Cl)c
    c3; c1cc(ccc1CC(=O)N2CCCC2C3=NC(=C(C(=O)
    N3)O)C(=O)O)Cl; c1cc(ccc1CC(=O)N2CCC[C@H
    ]2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl    		 2-{(2S)-1-[(4-chlorophenyl)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
    SRI-29775
    21743
    GY5    		 1 C20 H24 N4 O6 InChI=1S/C20H24N4O6/c1-29
    -11-9-21-19(27)16-17(26)2
    0(28)23-18(22-16)14-8-5-1
    0-24(14)15(25)12-30-13-6-
    3-2-4-7-13/h2-4,6-7,14,26
    H,5,8-12H2,1H3,(H,21,27)(
    H,22,23,28)/t14-/m0/s1;
    QXPINDFCNAGJSF-AWEZNQCLSA-N    		 N1(CCCC1C2=NC(C(NCCOC)=O)=C(C(N2)=O)O)C(
    =O)COc3ccccc3; COCCNC(=O)C1=C(O)C(=O)NC(
    =N1)[C@@H]2CCCN2C(=O)COc3ccccc3; COCCNC(
    =O)C1=C(C(=O)NC(=N1)C2CCCN2C(=O)COc3cccc
    c3)O; COCCNC(=O)C1=C(C(=O)NC(=N1)[C@@H]2
    CCCN2C(=O)COc3ccccc3)O; COCCNC(=O)C1=C(O
    )C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3ccccc3    		 5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide;
    SRI-29685
    21744
    GY6    		 3 C24 H22 Cl2 N4 O4 InChI=1S/C24H22Cl2N4O4/c2
    5-15-8-4-9-16(26)18(15)24
    (34)30-13-5-10-17(30)21-2
    8-19(20(31)23(33)29-21)22
    (32)27-12-11-14-6-2-1-3-7
    -14/h1-4,6-9,17,31H,5,10-
    13H2,(H,27,32)(H,28,29,33
    )/t17-/m0/s1;
    AEFIMSPWYSLTJK-KRWDZBQOSA-N    		 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCC
    N3C(=O)c4c(cccc4Cl)Cl)O; OC1=C(N=C(NC1=O
    )[C@@H]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NC
    Cc4ccccc4; c1ccc(cc1)CCNC(=O)C2=C(C(=O)N
    C(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4Cl)Cl)O;
    OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)c
    ccc3Cl)C(=O)NCCc4ccccc4; C2(=NC(C(=O)NCC
    c1ccccc1)=C(O)C(N2)=O)C3CCCN3C(c4c(cccc4
    Cl)Cl)=O    		 2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
    21745
    GY7    		 1 C24 H22 F2 N4 O4 InChI=1S/C24H22F2N4O4/c25
    -15-8-4-9-16(26)18(15)24(
    34)30-13-5-10-17(30)21-28
    -19(20(31)23(33)29-21)22(
    32)27-12-11-14-6-2-1-3-7-
    14/h1-4,6-9,17,31H,5,10-1
    3H2,(H,27,32)(H,28,29,33)
    /t17-/m0/s1;
    XCPZFRIVOHADCX-KRWDZBQOSA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)ccc
    c3F)C(=O)NCCc4ccccc4; c1ccc(cc1)CCNC(=O)
    C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cc
    cc4F)F)O; c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N
    1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F; c1ccc
    (cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=
    O)c4c(cccc4F)F)O; OC1=C(N=C(NC1=O)[C@@H]
    2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4    		 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide;
    SRI-29731
    21746
    GY8    		 1 C24 H21 Cl2 N5 O4 InChI=1S/C24H21Cl2N5O4/c2
    5-15-10-27-11-16(26)18(15
    )24(35)31-7-3-6-17(31)21-
    29-19(20(32)23(34)30-21)2
    2(33)28-14-8-12-4-1-2-5-1
    3(12)9-14/h1-2,4-5,10-11,
    14,17,32H,3,6-9H2,(H,28,3
    3)(H,29,30,34)/t17-/m0/s1;
    NJMRSWDIFAMYDM-KRWDZBQOSA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cn
    cc3Cl)C(=O)NC4Cc5ccccc5C4; c1ccc2c(c1)CC
    (C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C
    (=O)c5c(cncc5Cl)Cl)O; c1ccc2c(c1)CC(C2)N
    C(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)c5c(cn
    cc5Cl)Cl)O; OC1=C(N=C(NC1=O)[C@@H]2CCCN2
    C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4;
    c1(Cl)cncc(c1C(N5CCCC5C=4NC(C(O)=C(C(=O
    )NC2Cc3c(C2)cccc3)N=4)=O)=O)Cl    		 2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy rimidine-4-carboxamide;
    SRI-29928
    21747
    GY9    		 1 C25 H25 Cl N4 O6 InChI=1S/C25H25ClN4O6/c26
    -17-9-4-5-11-19(17)36-15-
    20(31)30-13-6-10-18(30)23
    -28-21(22(32)25(34)29-23)
    24(33)27-12-14-35-16-7-2-
    1-3-8-16/h1-5,7-9,11,18,3
    2H,6,10,12-15H2,(H,27,33)
    (H,28,29,34)/t18-/m0/s1;
    FJNCSYKYMWITQI-SFHVURJKSA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc
    3Cl)C(=O)NCCOc4ccccc4; OC1=C(N=C(NC1=O)[
    C@@H]2CCCN2C(=O)COc3ccccc3Cl)C(=O)NCCOc4
    ccccc4; C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=
    2)O)=O)C4CCCN4C(COc3c(cccc3)Cl)=O; c1ccc
    (cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(
    =O)COc4ccccc4Cl)O; c1ccc(cc1)OCCNC(=O)C2
    =C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4cccc
    c4Cl)O    		 2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide;
    SRI-29835
    21748
    GYA    		 2 C28 H29 Cl N4 O6 S InChI=1S/C28H29ClN4O6S/c1
    -38-20-12-15-10-17(11-16(
    15)13-21(20)39-2)30-27(36
    )24-25(35)28(37)32-26(31-
    24)19-7-5-9-33(19)23(34)1
    4-40-22-8-4-3-6-18(22)29/
    h3-4,6,8,12-13,17,19,35H,
    5,7,9-11,14H2,1-2H3,(H,30
    ,36)(H,31,32,37)/t19-/m0/
    s1;
    DUURZOUMZXZFQN-IBGZPJMESA-N    		 COc1cc2c(cc1OC)CC(C2)NC(=O)C3=C(C(=O)NC(
    =N3)C4CCCN4C(=O)CSc5ccccc5Cl)O; COc1cc2c
    (cc1OC)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@
    H]4CCCN4C(=O)CSc5ccccc5Cl)O; C3(=O)C(O)=
    C(C(=O)NC2Cc1cc(OC)c(cc1C2)OC)N=C(N3)C4C
    CCN4C(CSc5ccccc5Cl)=O; COc1cc2CC(Cc2cc1O
    C)NC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C
    (=O)CSc5ccccc5Cl; COc1cc2CC(Cc2cc1OC)NC(
    =O)C3=C(O)C(=O)NC(=N3)[CH]4CCCN4C(=O)CSc
    5ccccc5Cl    		 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-ox o-1,6-dihydropyrimidine-4-carboxamide;
    SRI-30026
    21749
    GYB
    ZINC000584905609    		 6 C19 H19 Br N4 O3 InChI=1S/C19H19BrN4O3/c1-
    10-5-12-7-16-17(27-9-26-1
    6)8-13(12)18(23-24(10)19(
    25)22-2)11-3-4-15(21)14(2
    0)6-11/h3-4,6-8,10H,5,9,2
    1H2,1-2H3,(H,22,25)/t10-/
    m1/s1;
    OZUDBWJNUXUTGY-SNVBAGLBSA-N    		 C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c
    (c4)Br)N)OCO3; CC1Cc2cc3c(cc2C(=NN1C(=O)
    NC)c4ccc(c(c4)Br)N)OCO3; CNC(=O)N1N=C(c2
    ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C; CNC(
    =O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[
    C@H]1C; CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc
    (Br)c(cc4)N)C)=O    		 (8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
    21750
    GYC
    ZINC000098208975    		 0 C14 H15 N3 O4 S InChI=1S/C14H15N3O4S/c15-
    10(7-22)13-16-11(14(21)17
    (13)6-12(19)20)5-8-1-3-9(
    18)4-2-8/h1-5,10,18,22H,6
    -7,15H2,(H,19,20)/b11-5-/
    t10-/m0/s1;
    YINRVYIMXSNUJH-QIMWGGGBSA-N    		 c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)
    CC(=O)O)O; N[C@@H](CS)C1=N\C(=C/c2ccc(O)
    cc2)C(=O)N1CC(O)=O; c1cc(ccc1C=C2C(=O)N(
    C(=N2)C(CS)N)CC(=O)O)O; N[CH](CS)C1=NC(=
    Cc2ccc(O)cc2)C(=O)N1CC(O)=O; O=C1C(\N=C(
    N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2    		 [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (CYS-TYR-GLY)
    21751
    GYD    		 0 C29 H52 N10 O6 InChI=1S/C29H52N10O6/c30-
    22(7-4-15-38-29(32)33)27(
    44)36-16-6-13-35-12-5-11-
    34-10-2-1-3-14-37-28(45)2
    3(19-25(31)42)39-26(43)17
    -20-8-9-21(40)18-24(20)41
    /h8-9,18,22-23,34-35,40-4
    1H,1-7,10-17,19,30H2,(H2,
    31,42)(H,36,44)(H,37,45)(
    H,39,43)(H4,32,33,38)/t22
    -,23-/m1/s1;
    FTNICLJXPYLDAH-DHIUTWEWSA-N    		 N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=
    O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O; c1cc
    (c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC
    CCNCCCNC(=O)C(CCCNC(=N)N)N; N[C@H](CCCNC
    (N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC
    (N)=O)NC(=O)Cc1ccc(O)cc1O; N(C(Cc1c(cc(O
    )cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CC
    CN\C(=N)N)=O)CC(=O)N; [H]/N=C(\N)/NCCC[C
    @H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC(=
    O)N)NC(=O)Cc1ccc(cc1O)O)N    		 N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
    21752
    GYE    		 2 C6 H12 O5 InChI=1S/C6H12O5/c1-2(7)5
    -3(8)4(9)6(10)11-5/h2-10H
    ,1H3/t2-,3-,4-,5+,6-/m1/s
    1;
    AFNUZVCFKQUDBJ-DGPNFKTASA-N    		 C[CH](O)[CH]1O[CH](O)[CH](O)[CH]1O; C[C@
    @H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O;
    CC(C1C(C(C(O1)O)O)O)O; C[C@H]([C@H]1[C@@
    H]([C@H]([C@@H](O1)O)O)O)O    		 beta-D-fucofuranose;
    beta-D-fucose;
    6-deoxy-beta-D-galactofuranose;
    D-fucose;
    fucose
    21753
    GYF
    CHEMBL3188420
    ZINC000003860879    		 1 C4 H8 O2 S InChI=1S/C4H8O2S/c1-6-4(5
    )2-3-7/h7H,2-3H2,1H3;
    LDTLDBDUBGAEDT-UHFFFAOYSA-N    		 COC(=O)CCS methyl 3-sulfanylpropanoate
    21754
    GYG    		 1 C11 H22 N4 O8 S InChI=1S/C11H22N4O8S/c1-4
    (17)14-8-5(15-11(12)13)2-
    7(24(20,21)22)23-10(8)9(1
    9)6(18)3-16/h5-10,16,18-1
    9H,2-3H2,1H3,(H,14,17)(H4
    ,12,13,15)(H,20,21,22)/t5
    -,6+,7+,8+,9+,10+/m0/s1;
    SMAXKAOIZYKFEF-IHICSVBISA-N    		 CC(=O)N[CH]1[CH](C[CH](O[CH]1[CH](O)[CH]
    (O)CO)[S](O)(=O)=O)NC(N)=N; [H]/N=C(/N)\
    N[C@H]1C[C@H](O[C@H]([C@@H]1NC(=O)C)[C@@
    H]([C@@H](CO)O)O)S(=O)(=O)O; CC(=O)NC1C(
    CC(OC1C(C(CO)O)O)S(=O)(=O)O)NC(=N)N; CC(
    =O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@H](O)[
    C@H](O)CO)[S](O)(=O)=O)NC(N)=N; C1(CC(C(
    C(C(C(O)CO)O)O1)NC(C)=O)NC(\N)=N)S(=O)(=
    O)O    		 (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol;
    (1R)-4-(acetylamino)-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
    21755
    GYI    		 1 C21 H31 N5 O5 S InChI=1S/C21H31N5O5S/c1-4
    -16-19(20(22)25-21(23)24-
    16)31-13-7-12-30-17-9-6-5
    -8-15(17)10-11-18(27)26-3
    2(28,29)14(2)3/h5-6,8-9,1
    4H,4,7,10-13H2,1-3H3,(H,2
    6,27)(H4,22,23,24,25);
    QXPZUWQEJRSGQD-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S]
    (=O)(=O)C(C)C; CCc1nc(N)nc(N)c1OCCCOc1cc
    ccc1CCC(=O)NS(=O)(=O)C(C)C; CCc1c(c(nc(n
    1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)
    C    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)propanamide
    21756
    GYK
    CHEMBL411664
    ZINC000000598361    		 8 C19 H20 N4 O3 InChI=1S/C19H20N4O3/c1-11
    -7-13-8-16-17(26-10-25-16
    )9-15(13)18(22-23(11)19(2
    4)21-2)12-3-5-14(20)6-4-1
    2/h3-6,8-9,11H,7,10,20H2,
    1-2H3,(H,21,24)/t11-/m1/s
    1;
    SMGACXZFVXKEAX-LLVKDONJSA-N    		 CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(cc4)N)
    OCO3; CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc
    4cc3C[C@H]1C; CC2Cc1cc4c(cc1C(=NN2C(=O)N
    C)c3ccc(cc3)N)OCO4; C[C@@H]1Cc2cc3c(cc2C
    (=NN1C(=O)NC)c4ccc(cc4)N)OCO3; CNC(=O)N1
    N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[CH]1C    		 (8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
    21757
    GYL    		 2 C18 H17 Cl F N5 O InChI=1S/C18H17ClFN5O/c1-
    2-16(26)22-12-6-3-5-11(9-
    12)17-23-18(25-24-17)21-1
    0-13-14(19)7-4-8-15(13)20
    /h3-9H,2,10H2,1H3,(H,22,2
    6)(H2,21,23,24,25);
    RBMCVMVCNBYBCI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc
    3Cl)F; CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(
    F)cccc3Cl)n2; c3(Cl)c(CNc2nc(c1cc(NC(CC)
    =O)ccc1)nn2)c(ccc3)F    		 N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
    21758
    GYM
    ZINC000032840883    		 1 C17 H34 O4 InChI=1S/C17H34O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7(20)21-15-16(19)14-18/h1
    6,18-19H,2-15H2,1H3/t16-/
    m0/s1;
    DCBSHORRWZKAKO-INIZCTEOSA-N    		 CCCCCCCCCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC
    CCCCC(=O)OCC(CO)O; O=C(OCC(O)CO)CCCCCCCC
    CCCCC; CCCCCCCCCCCCCC(=O)OC[C@H](CO)O; C
    CCCCCCCCCCCCC(=O)OC[C@@H](O)CO    		 (2R)-2,3-dihydroxypropyl tetradecanoate
    21759
    GYN
    ZINC000082874037    		 10 C32 H47 N O4 InChI=1S/C32H47NO4/c1-19-
    8-6-9-29-32(13-7-15-33-29
    )14-12-25(28-18-22(4)31(3
    5)37-28)23(5)26(32)17-20(
    2)27(34)11-10-24-16-21(3)
    30(19)36-24/h8,17,21-22,2
    4,26-28,30,34H,6-7,9-16,1
    8H2,1-5H3/b19-8+,20-17+/t
    21-,22+,24+,26+,27+,28+,3
    0+,32+/m1/s1;
    LFQBHRXYGKMZFS-XGHAUHBHSA-N    		 O=C5OC(C3=C(C2C=C(C(O)CCC4OC(C(=CCCC1=NC
    CCC12CC3)C)C(C)C4)C)C)CC5C; C[C@@H]1C[C@
    @H]2CC[C@H](O)C(=C/[C@H]3C(=C(CC[C@@]34C
    CCN=C4CC/C=C(C)/[C@@H]1O2)[C@@H]5C[C@H](
    C)C(=O)O5)C)/C; CC1CC2CCC(C(=CC3C(=C(CCC
    34CCCN=C4CCC=C(C1O2)C)C5CC(C(=O)O5)C)C)C
    )O; C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]
    3C(=C(CC[C@@]34CCCN=C4CC\C=C(\[C@@H]1O2)
    /C)[C@@H]5C[C@@H](C(=O)O5)C)C)/C)O; C[CH
    ]1C[CH]2CC[CH](O)C(=C[CH]3C(=C(CC[C]34CC
    CN=C4CCC=C(C)[CH]1O2)[CH]5C[CH](C)C(=O)O
    5)C)C    		 GYMNODIMINE A
    21760
    GYO
    ZINC000069537463    		 3 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c1-23
    -17-5-3-2-4-12(17)13-9-15
    (13)21-18(22)11-6-7-14-16
    (8-11)20-10-19-14/h2-8,10
    ,13,15H,9H2,1H3,(H,19,20)
    (H,21,22)/t13-,15-/m0/s1;
    ZKYVGLRMGWYWNE-ZFWWWQNUSA-N    		 COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c
    4c3; COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3cc
    c4nc[nH]c4c3; COc1ccccc1[C@@H]2C[C@@H]2N
    C(=O)c3ccc4c(c3)[nH]cn4; COc1ccccc1C2CC2
    NC(=O)c3ccc4c(c3)[nH]cn4    		 ~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
    21761
    GYP
    CHEMBL131853
    ZINC000003861272    		 31 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6-,7+/m1/s1;
    HOVAGTYPODGVJG-ZFYZTMLRSA-N    		 OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[C@H]1O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C
    (C(C(O1)CO)O)O)O    		 methyl alpha-D-glucopyranoside;
    METHYL-ALPHA-D-GLUCOPYRANOSIDE;
    ALPHA-METHYL-D-GLUCOPYRANOSIDE;
    methyl alpha-D-glucoside;
    methyl D-glucoside;
    methyl glucoside
    21762
    GYQ    		 2 C18 H17 N7 O2 InChI=1S/C18H17N7O2/c19-8
    -7-11-3-5-12(6-4-11)25-15
    -14(23-18(25)27)10-21-17(
    24-15)22-13-2-1-9-20-16(1
    3)26/h1-2,9-12H,3-7H2,(H,
    23,27)/b22-13+/t11-,12-;
    JCBSNZZSUFHWSE-UGHOIBRWSA-N    		 O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC
    [C@H](CC4)CC#N; c1c2c(nc(n1)/N=C/3\C=CC=
    NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N; O=C1Nc2c
    nc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)C
    C#N; c1c2c(nc(n1)N=C3C=CC=NC3=O)N(C(=O)N
    2)C4CCC(CC4)CC#N    		 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile
    21763
    GYR
    CHEMBL3134157
    ZINC000094568743    		 2 C27 H31 N O4 S InChI=1S/C27H31NO4S/c1-21
    -14-24(20-33(30,31)27-7-3
    -2-4-8-27)16-26(15-21)32-
    19-23-11-9-22(10-12-23)17
    -28-13-5-6-25(28)18-29/h2
    -4,7-12,14-16,25,29H,5-6,
    13,17-20H2,1H3/t25-/m1/s1;
    NPUXORBZRBIOMQ-RUZDIDTESA-N    		 Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCCC3CO)CS(=O
    )(=O)c4ccccc4; Cc1cc(cc(c1)OCc2ccc(cc2)C
    N3CCC[C@@H]3CO)CS(=O)(=O)c4ccccc4; Cc1cc
    (C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[
    C@@H]4CO)cc3)c1; O=S(=O)(c1ccccc1)Cc4cc(
    cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C; Cc1cc(
    C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C
    H]4CO)cc3)c1    		 {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL;
    PF-543
    21764
    GYS
    DB03537
    ZINC000058627013    		 0 C14 H15 N3 O5 InChI=1S/C14H15N3O5/c15-1
    0(7-18)13-16-11(14(22)17(
    13)6-12(20)21)5-8-1-3-9(1
    9)4-2-8/h1-5,10,18-19H,6-
    7,15H2,(H,20,21)/b11-5-/t
    10-/m0/s1;
    XSUILVORURXWDH-QIMWGGGBSA-N    		 c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)
    CC(=O)O)O; O=C1C(\N=C(N1CC(=O)O)C(N)CO)=
    C\c2ccc(O)cc2; N[C@@H](CO)C1=N\C(=C/c2cc
    c(O)cc2)C(=O)N1CC(O)=O; c1cc(ccc1C=C2C(=
    O)N(C(=N2)C(CO)N)CC(=O)O)O; N[CH](CO)C1=
    NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (SER-TYR-GLY)
    21765
    GYT
    ZINC000024942390    		 8 C28 H50 N4 O17 InChI=1S/C28H50N4O17/c1-1
    5(35)31-19-23(39)21(37)17
    (13-33)46-25(19)48-27(41)
    29-5-3-7-43-9-11-45-12-10
    -44-8-4-6-30-28(42)49-26-
    20(32-16(2)36)24(40)22(38
    )18(14-34)47-26/h17-26,33
    -34,37-40H,3-14H2,1-2H3,(
    H,29,41)(H,30,42)(H,31,35
    )(H,32,36)/t17-,18-,19-,2
    0-,21-,22-,23-,24-,25-,26
    -/m1/s1;
    RLNVSMVMMKEUND-VCVUPCPRSA-N    		 CC(=O)NC1C(C(C(OC1OC(=O)NCCCOCCOCCOCCCNC
    (=O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)O;
    CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H
    ]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)
    CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[
    C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(
    =O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@
    H]2NC(C)=O; CC(=O)N[CH]1[CH](O)[CH](O)[C
    H](CO)O[CH]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[
    CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O;
    O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCCOCCO
    CCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(=O)C    		 BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE
    21766
    GYU
    ZINC000064417425    		 8 C12 H22 N2 O7 InChI=1S/C12H22N2O7/c1-3-
    4-13-12(19)21-11-8(14-6(2
    )16)10(18)9(17)7(5-15)20-
    11/h7-11,15,17-18H,3-5H2,
    1-2H3,(H,13,19)(H,14,16)/
    t7-,8-,9-,10-,11-/m1/s1;
    WEAGJSCGQDTQRE-ISUQUUIWSA-N    		 CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]1NC(C)=O; CCCNC(=O)O[C@@H]1[C@@H
    ]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C;
    CCCNC(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C; C
    CCNC(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH
    ]1NC(C)=O; O=C(OC1OC(C(O)C(O)C1NC(=O)C)C
    O)NCCC    		 2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucopyranose;
    2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-GLUCOPYRANOSE;
    N-acetyl-1-O-(propylcarbamoyl)-alpha-D-glucosamine;
    2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucose;
    2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-D-glucose;
    2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-glucose
    21767
    GYV
    ZINC000058627019    		 15 C9 H16 N2 O7 InChI=1S/C9H16N2O7/c1-3(1
    3)11-5-7(15)6(14)4(2-12)1
    7-8(5)18-9(10)16/h4-8,12,
    14-15H,2H2,1H3,(H2,10,16)
    (H,11,13)/t4-,5-,6-,7-,8-
    /m1/s1;
    BMFDLZBABRHLIB-FMDGEEDCSA-N    		 CC(=O)NC1C(C(C(OC1OC(=O)N)CO)O)O; CC(=O)
    N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(N)=
    O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H]
    (CO)O[C@@H]1OC(N)=O; CC(=O)N[C@@H]1[C@H]
    ([C@@H]([C@H](O[C@@H]1OC(=O)N)CO)O)O; O=
    C(OC1OC(C(O)C(O)C1NC(=O)C)CO)N    		 2-acetamido-1-O-carbamoyl-2-deoxy-alpha-D-glucopyranose;
    2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRANOSE;
    2-acetamido-1-O-carbamoyl-2-deoxy-alpha-D-glucose;
    2-acetamido-1-O-carbamoyl-2-deoxy-D-glucose;
    2-acetamido-1-O-carbamoyl-2-deoxy-glucose
    21768
    GYW
    CHEMBL4467503    		 4 C20 H19 N7 O3 InChI=1S/C20H19N7O3/c21-9
    -13-1-2-17-22-10-15(26(17
    )12-13)18-23-11-16-19(24-
    18)27(14-3-7-30-8-4-14)20
    (29)25(16)5-6-28/h1-2,10-
    12,14,28H,3-8H2;
    RJIVCYWQVNETLQ-UHFFFAOYSA-N    		 OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5cc
    c(cn45)C#N; c1cc2ncc(n2cc1C#N)c3ncc4c(n3
    )N(C(=O)N4CCO)C5CCOCC5    		 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
    21769
    GYX
    CHEMBL3233809
    ZINC000169312118    		 4 C27 H31 N3 O2 InChI=1S/C27H31N3O2/c1-19
    (25-12-6-9-22-8-3-4-11-26
    (22)25)30-15-13-23(14-16-
    30)27(32)28-18-21-7-5-10-
    24(17-21)29-20(2)31/h3-12
    ,17,19,23H,13-16,18H2,1-2
    H3,(H,28,32)(H,29,31)/t19
    -/m1/s1;
    YQRGVYYHRJBSOR-LJQANCHMSA-N    		 C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc
    4cccc(c4)NC(=O)C; CC(c1cccc2c1cccc2)N3CC
    C(CC3)C(=O)NCc4cccc(c4)NC(=O)C; C[CH](N1
    CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4
    ccccc34; C[C@@H](N1CCC(CC1)C(=O)NCc2cccc
    (NC(C)=O)c2)c3cccc4ccccc34    		 N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
    21770
    GYY
    CHEMBL25101
    ZINC000004654875    		 1 C22 H34 N4 O InChI=1S/C22H34N4O/c23-12
    -6-15-24-13-3-4-14-25-16-
    7-17-26-22(27)18-20-10-5-
    9-19-8-1-2-11-21(19)20/h1
    -2,5,8-11,24-25H,3-4,6-7,
    12-18,23H2,(H,26,27);
    ZUINPPQIQARTKX-UHFFFAOYSA-N    		 c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN; c1
    ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN; NCCC
    NCCCCNCCCNC(=O)Cc1cccc2ccccc12    		 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
    21771
    GYZ    		 2 C13 H16 N2 O6 InChI=1S/C13H16N2O6/c1-7-
    9(16)10(17)11(18)12(20-7)
    15-21-13(19)14-8-5-3-2-4-
    6-8/h2-7,9-11,16-18H,1H3,
    (H,14,19)/b15-12-/t7-,9+,
    10+,11-/m0/s1;
    PUWMVMHIUFKDRR-SLDBRONRSA-N    		 CC1C(C(C(C(=NOC(=O)Nc2ccccc2)O1)O)O)O; C
    [C@H]1[C@H]([C@H]([C@@H](/C(=N/OC(=O)Nc2
    ccccc2)/O1)O)O)O; C[CH]1OC(=NOC(=O)Nc2cc
    ccc2)[CH](O)[CH](O)[CH]1O; C[C@@H]1OC(=N
    \OC(=O)Nc2ccccc2)/[C@@H](O)[C@H](O)[C@@H
    ]1O    		 [(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate
    21772
    GZ0    		 2 C17 H27 N5 O17 P2 InChI=1S/C17H27N5O17P2/c1
    8-17-20-13-6(14(30)21-17)
    19-3-22(13)15-10(28)7(25)
    5(36-15)2-35-40(31,32)39-
    41(33,34)38-16-11(29)8(26
    )9(27)12(37-16)4(24)1-23/
    h3-5,7-12,15-16,23-29H,1-
    2H2,(H,31,32)(H,33,34)(H3
    ,18,20,21,30)/t4-,5+,7+,8
    -,9-,10+,11-,12-,15+,16+/
    m0/s1;
    HRUXIQZFNLQZQA-CWXUXUPESA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@
    @H]([C@@H](O4)[C@H](CO)O)O)O)O)O)O)NC(=N
    C2=O)N; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP
    (=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)NC
    (=NC2=O)N; OP(OC1OC(C(C(C1O)O)O)C(O)CO)(
    =O)OP(=O)(O)OCC2C(O)C(C(O2)n3cnc4c3NC(=N
    C4=O)N)O; NC1=NC(=O)c2ncn([C@@H]3O[C@H](
    CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C
    @@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@
    H](O)[C@H]3O)c2N1; NC1=NC(=O)c2ncn([CH]3
    O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]
    ([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH](O)[
    CH]3O)c2N1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    21773
    GZ2
    CHEMBL1213369
    DB07865
    ZINC000004401406    		 2 C7 H9 N5 O InChI=1S/C7H9N5O/c13-6-3-
    1-2-5(4-6)8-7-9-11-12-10-
    7/h4H,1-3H2,(H2,8,9,10,11
    ,12);
    REZXFQGPXQJVJG-UHFFFAOYSA-N    		 O=C2C=C(Nc1nnnn1)CCC2; C1CC(=CC(=O)C1)Nc
    2[nH]nnn2; O=C1CCCC(=C1)Nc2[nH]nnn2    		 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
    21774
    GZ3
    CHEMBL1818156    		 8 C4 H7 O5 P InChI=1S/C4H7O5P/c1-3(4(5
    )6)2-10(7,8)9/h2H,1H3,(H,
    5,6)(H2,7,8,9)/b3-2+;
    XGDAHZFVQMTYCT-NSCUHMNNSA-N    		 CC(=C/[P](O)(O)=O)\C(O)=O; C/C(=C\P(=O)(
    O)O)/C(=O)O; CC(=CP(=O)(O)O)C(=O)O; CC(=
    C[P](O)(O)=O)C(O)=O; O=P(O)(O)\C=C(\C(=O
    )O)C    		 (E)-2-METHYL-3-PHOSPHONOACRYLATE
    21775
    GZ4    		 0 C21 H21 N4 O2 InChI=1S/C21H20N4O2/c1-13
    -11-16-17(12-14(13)2)25(1
    0-6-9-15-7-4-3-5-8-15)19-
    18(22-16)20(26)24-21(27)2
    3-19/h3-5,7-8,11-12H,6,9-
    10H2,1-2H3,(H,24,26,27)/p
    +1;
    LVUMBLZQGDFTPC-UHFFFAOYSA-O    		 c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc
    4ccccc4)=O; Cc1cc2c(cc1C)[n+](c3c(n2)C(=
    O)NC(=O)N3)CCCc4ccccc4; Cc1cc2nc3C(=O)NC
    (=O)Nc3[n+](CCCc4ccccc4)c2cc1C    		 7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
    21776
    GZ5
    CHEMBL4596195    		 1 C30 H36 Cl N5 O InChI=1S/C30H36ClN5O/c31-
    21-13-14-24-28(18-21)36-2
    7-12-6-4-10-23(27)29(24)3
    3-15-7-1-2-8-16-34-30(37)
    25(32)17-20-19-35-26-11-5
    -3-9-22(20)26/h3,5,9,11,1
    3-14,18-19,25,35H,1-2,4,6
    -8,10,12,15-17,32H2,(H,33
    ,36)(H,34,37)/t25-/m1/s1;
    MSZVAOQNSCIOAB-RUZDIDTESA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)NCCCCCCN
    c3c4ccc(cc4nc5c3CCCC5)Cl)N; N[CH](Cc1c[n
    H]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc
    (Cl)ccc35; c1ccc2c(c1)c(c[nH]2)CC(C(=O)N
    CCCCCCNc3c4ccc(cc4nc5c3CCCC5)Cl)N; N[C@H
    ](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCC
    Cc4nc5cc(Cl)ccc35    		 (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
    21777
    GZ6    		 9 C H6 N3 InChI=1S/CH5N3/c2-1(3)4/h
    (H5,2,3,4)/p+1;
    ZRALSGWEFCBTJO-UHFFFAOYSA-O    		 C(=[NH2+])(N)N; NC(N)=[NH2+]; C(\N)(N)=[
    NH2+]    		 Guanidinium
    21778
    GZ7    		 0 C23 H30 N5 O4 InChI=1S/C23H29N5O4/c1-14
    -12-17-18(13-16(14)24-15-
    8-5-6-9-15)28(11-7-3-2-4-
    10-19(29)30)21-20(25-17)2
    2(31)27-23(32)26-21/h12-1
    3,15H,2-11H2,1H3,(H3,24,2
    6,27,29,30,31,32)/p+1;
    AJTKEKBUVMMJJR-UHFFFAOYSA-O    		 c1(c2c(nc(n1)O)[n+](CCCCCCC(=O)O)c3cc(c(
    cc3n2)C)NC4CCCC4)O; Cc1cc2c(cc1NC3CCCC3)
    [n+](c4c(n2)c(nc(n4)O)O)CCCCCCC(=O)O; Cc
    1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2c
    c1NC4CCCC4    		 10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
    21779
    GZ8    		 1 C8 H6 O4 S InChI=1S/C8H6O4S/c9-7(10)
    5-2-1-4(13)3-6(5)8(11)12/
    h1-3,5H,(H,9,10)(H,11,12)
    /t5-/m1/s1;
    KNBOUYAMGNHOJT-RXMQYKEDSA-N    		 OC(=O)[CH]1C=CC(=S)C=C1C(O)=O; OC(=O)[C@
    @H]1C=CC(=S)C=C1C(O)=O; C1=CC(=S)C=C(C1C
    (=O)O)C(=O)O    		 4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid
    21780
    GZ9    		 1 C30 H41 N3 O5 InChI=1S/C30H41N3O5/c1-17
    -21-13-10-16-37-23(21)15-
    14-22(17)25-19(3)31-27(33
    -29(36)32-20-11-8-7-9-12-
    20)18(2)24(25)26(28(34)35
    )38-30(4,5)6/h14-15,20,26
    H,7-13,16H2,1-6H3,(H,34,3
    5)(H2,31,32,33,36)/t26-/m
    0/s1;
    ATDWVFXTYCESIG-SANMLTNESA-N    		 Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(
    C)C)C(O)=O)c1c3ccc4OCCCc4c3C; Cc1c(ccc2c
    1CCCO2)c3c(nc(c(c3C(C(=O)O)OC(C)(C)C)C)N
    C(=O)NC4CCCCC4)C; Cc1c(ccc2c1CCCO2)c3c(n
    c(c(c3[C@@H](C(=O)O)OC(C)(C)C)C)NC(=O)NC
    4CCCCC4)C; Cc1nc(NC(=O)NC2CCCCC2)c(C)c([
    CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C    		 (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    21781
    GZA
    CHEMBL3771180
    ZINC000221167567    		 1 C17 H13 N5 O2 InChI=1S/C17H13N5O2/c23-1
    6-14-6-7-18-9-15(14)20-17
    (21-16)24-13-8-19-22(11-1
    3)10-12-4-2-1-3-5-12/h1-9
    ,11H,10H2,(H,20,21,23);
    ZTYRLXUTLYBVHH-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3
    ; C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4
    )=O; O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4
    )c3    		 2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one
    21782
    GZB
    CHEMBL461
    DB16842
    ZINC000006344064    		 0 C9 H9 N O3 InChI=1S/C9H9NO3/c11-8(12
    )6-10-9(13)7-4-2-1-3-5-7/
    h1-5H,6H2,(H,10,13)(H,11,
    12);
    QIAFMBKCNZACKA-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ccccc1; c1ccc(cc1)C(=O)NC
    C(=O)O    		 2-benzamidoethanoic acid
    21783
    GZC
    ZINC000058650039    		 1 C18 H22 N8 O2 InChI=1S/C18H22N8O2/c19-1
    7(20)25-13-1-3-15(27)11(7
    -13)9-23-5-6-24-10-12-8-1
    4(26-18(21)22)2-4-16(12)2
    8/h1-4,7-10,27-28H,5-6H2,
    (H4,19,20,25)(H4,21,22,26
    )/b23-9+,24-10+;
    VDYARAMMHWMLLR-WDBPGAOMSA-N    		 [H]/N=C(\Nc1cc(c(cc1)O)/C=N/CC/N=C/c2c(c
    cc(c2)N/C(=N/[H])/N)O)/N; c1cc(c(cc1NC(=
    N)N)C=NCCN=Cc2cc(ccc2O)NC(=N)N)O; NC(=N)
    Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1    		 N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine
    21784
    GZD    		 1 C19 H37 N2 InChI=1S/C19H37N2/c1-21(2
    ,3)8-6-4-5-7-20-15-19-12-
    16-9-17(13-19)11-18(10-16
    )14-19/h16-18,20H,4-15H2,
    1-3H3/q+1/t16-,17+,18-,19
    -;
    IWYZMMIPAJDJBN-WAAHFUDESA-N    		 C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2;
    C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2;
    C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C    		 N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
    21785
    GZE
    CHEMBL4465167    		 2 C14 H11 Cl F3 N3 O4 S InChI=1S/C14H11ClF3N3O4S/
    c15-12-6-3-9(7-11(12)14(1
    6,17)18)21-13(22)20-8-1-4
    -10(5-2-8)25-26(19,23)24/
    h1-7H,(H2,19,23,24)(H2,20
    ,21,22);
    MPRZOKLPIVROML-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)O
    S(=O)(=O)N; N[S](=O)(=O)Oc1ccc(NC(=O)Nc2
    ccc(Cl)c(c2)C(F)(F)F)cc1    		 [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate
    21786
    GZF    		 1 C10 H15 N5 O10 P2 S InChI=1S/C10H15N5O10P2S/c
    11-10-13-7-4(8(18)14-10)1
    2-2-15(7)9-6(17)5(16)3(24
    -9)1-23-26(19,20)25-27(21
    ,22)28/h2-3,5-6,9,16-17H,
    1H2,(H,19,20)(H2,21,22,28
    )(H3,11,13,14,18)/t3-,5+,
    6+,9+/m1/s1;
    QJXJXBXFIOTYHB-KHLHZJAASA-N    		 Nc1nc(O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(O)=S)[CH](O)[CH]3O)c2n1; Nc1nc(O)c2
    ncn([C@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=
    S)[C@H](O)[C@@H]3O)c2n1; c1nc2c(n1C3C(C(
    C(O3)COP(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N;
    c1nc2c(n1[C@@H]3[C@H]([C@H]([C@H](O3)CO
    P(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N    		 [(2R,3R,4S,5S)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate
    21787
    GZG    		 0 C25 H27 N5 O4 InChI=1S/C25H27N5O4/c1-16
    -13-19-20(14-17(16)2)30(2
    3-22(26-19)24(33)28-25(34
    )27-23)12-11-29(10-6-9-21
    (31)32)15-18-7-4-3-5-8-18
    /h3-5,7-8,13-14H,6,9-12,1
    5H2,1-2H3,(H,31,32)(H,28,
    33,34);
    UHJZDXGBGFJXSS-UHFFFAOYSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCN(CCCC(O)=O
    )Cc4ccccc4)c2cc1C; Cc1cc2c(cc1C)N(C3=NC(
    =O)NC(=O)C3=N2)CCN(CCCC(=O)O)Cc4ccccc4;
    C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC(
    =O)N=C23)=O)cc(c(c4)C)C    		 4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
    21788
    GZH
    CHEMBL4457039    		 2 C16 H15 Cl F3 N3 O3 S InChI=1S/C16H15ClF3N3O3S/
    c17-14-6-3-11(9-13(14)16(
    18,19)20)23-15(24)22-8-7-
    10-1-4-12(5-2-10)27(21,25
    )26/h1-6,9H,7-8H2,(H2,21,
    25,26)(H2,22,23,24);
    FBVAPDWPSNARKD-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2
    )C(F)(F)F)cc1; c1cc(ccc1CCNC(=O)Nc2ccc(c
    (c2)C(F)(F)F)Cl)S(=O)(=O)N    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
    21789
    GZI    		 2 C27 H34 F2 N4 O3 InChI=1S/C27H34F2N4O3/c1-
    16(27(34)35)15-33-17(2)13
    -20-19-7-4-5-8-22(19)32-2
    4(20)25(33)23-18(3)26(31-
    14-21(23)29)36-12-11-30-1
    0-6-9-28/h4-5,7-8,14,16-1
    7,25,30,32H,6,9-13,15H2,1
    -3H3,(H,34,35)/t16-,17-,2
    5-/m1/s1;
    JMHAEPDWKOSCPH-RYUVBPIJSA-N    		 Cc1c(c(cnc1OCCNCCCF)F)C2c3c(c4ccccc4[nH]
    3)CC(N2CC(C)C(=O)O)C; C[C@@H]1Cc2c([nH]c
    3ccccc23)[C@H](N1C[C@@H](C)C(O)=O)c4c(C)
    c(OCCNCCCF)ncc4F; Cc1c(c(cnc1OCCNCCCF)F)
    [C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2C[C@@H
    ](C)C(=O)O)C; C[CH]1Cc2c([nH]c3ccccc23)[
    CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)nc
    c4F    		 (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
    21790
    GZJ
    ZINC000004760975    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-3-5(
    6(9)10)7-4(2)8/h5H,3H2,1-
    2H3,(H,7,8)(H,9,10)/t5-/m
    0/s1;
    WZVZUKROCHDMDT-YFKPBYRVSA-N    		 CC[CH](NC(C)=O)C(O)=O; CC(NC(C(=O)O)CC)=
    O; CC[C@@H](C(=O)O)NC(=O)C; CC[C@H](NC(C
    )=O)C(O)=O; CCC(C(=O)O)NC(=O)C    		 (2S)-2-(acetylamino)butanoic acid
    21791
    GZK
    ZINC000016849818    		 1 C16 H14 Cl2 N4 O3 S InChI=1S/C16H14Cl2N4O3S/c
    17-13-2-1-10(5-14(13)18)7
    -21-9-19-15-12(16(21)23)6
    -20-22(15)11-3-4-26(24,25
    )8-11/h1-2,5-6,9,11H,3-4,
    7-8H2/t11-/m1/s1;
    PPZWUQVIYVDZNY-LLVKDONJSA-N    		 c1cc(c(cc1CN2C=Nc3c(cnn3[C@@H]4CCS(=O)(=
    O)C4)C2=O)Cl)Cl; Clc1ccc(CN2C=Nc3n(ncc3C
    2=O)[CH]4CC[S](=O)(=O)C4)cc1Cl; Clc1ccc(
    CN2C=Nc3n(ncc3C2=O)[C@@H]4CC[S](=O)(=O)C
    4)cc1Cl; c1cc(c(cc1CN2C=Nc3c(cnn3C4CCS(=
    O)(=O)C4)C2=O)Cl)Cl    		 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
    21792
    GZL    		 38 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3-,4-,5+,6-/m
    1/s1;
    AVVWPBAENSWJCB-DGPNFKTASA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; C(C([C@H]1C(C([C@
    @H](O1)O)O)O)O)O; OC1C(OC(O)C1O)C(O)CO;
    OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H
    ]1O    		 beta-D-galactofuranose;
    beta-D-galactose;
    D-galactose;
    galactose
    21793
    GZM    		 6 C24 H28 Cl2 N2 O3 InChI=1S/C24H28Cl2N2O3/c1
    -3-27-23(30)24(8-10-28(11
    -9-24)22(29)16-31-2)15-17
    -4-6-18(7-5-17)19-12-20(2
    5)14-21(26)13-19/h4-7,12-
    14H,3,8-11,15-16H2,1-2H3,
    (H,27,30);
    CRYYCXAJUDVWAO-UHFFFAOYSA-N    		 CCNC(=O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c
    3cc(cc(c3)Cl)Cl; O=C(COC)N1CCC(Cc2ccc(cc
    2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC; CCNC(=
    O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c3cc(Cl
    )cc(Cl)c3    		 4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
    21794
    GZN
    CHEMBL4451624    		 1 C21 H16 Cl2 N4 O2 InChI=1S/C21H16Cl2N4O2/c1
    -26-11-14(9-24-26)25-20(2
    8)17-12-27(10-13-6-7-18(2
    2)19(23)8-13)21(29)16-5-3
    -2-4-15(16)17/h2-9,11-12H
    ,10H2,1H3,(H,25,28);
    ARDJWVHRRXSBIV-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4
    ccc(c(c4)Cl)Cl; Cn1cc(NC(=O)C2=CN(Cc3ccc
    (Cl)c(Cl)c3)C(=O)c4ccccc24)cn1    		 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
    21795
    GZO
    CHEMBL2107834
    DB08931
    ZINC000003819392    		 4 C20 H19 F N8 O2 InChI=1S/C20H19FN8O2/c1-2
    8(20(30)31-2)15-16(22)25-
    18(26-17(15)23)14-12-7-5-
    9-24-19(12)29(27-14)10-11
    -6-3-4-8-13(11)21/h3-9H,1
    0H2,1-2H3,(H4,22,23,25,26
    );
    WXXSNCNJFUAIDG-UHFFFAOYSA-N    		 COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F
    )c4ncccc24; CN(c1c(nc(nc1N)c2c3cccnc3n(n
    2)Cc4ccccc4F)N)C(=O)OC    		 methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
    21796
    GZP
    ZINC000230472592    		 1 C14 H16 N2 O InChI=1S/C14H16N2O/c17-14
    (8-4-5-9-14)13-10-12(15-1
    6-13)11-6-2-1-3-7-11/h1-3
    ,6-7,10,17H,4-5,8-9H2,(H,
    15,16);
    GKHXBOMLCZWNOE-UHFFFAOYSA-N    		 OC1(CCCC1)c2cc([nH]n2)c3ccccc3; c1ccc(cc
    1)c2cc(n[nH]2)C3(CCCC3)O    		 1-(3-PHENYL-1H-PYRAZOL-5-YL)CYCLOPENTANOL
    21797
    GZQ
    CHEMBL4592515
    ZINC000000128993    		 2 C9 H9 Cl2 N O InChI=1S/C9H9Cl2NO/c1-6(1
    3)12(2)9-4-3-7(10)5-8(9)1
    1/h3-5H,1-2H3;
    NVSSRRQIUAFBIU-UHFFFAOYSA-N    		 CC(=O)N(C)c1ccc(cc1Cl)Cl; CN(C(C)=O)c1cc
    c(Cl)cc1Cl    		 ~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide
    21798
    GZR
    CHEMBL1224151
    DB05171
    ZINC000034997331    		 1 C25 H26 F N3 O2 InChI=1S/C25H26FN3O2/c1-1
    7-15-28(16-27-17)23-11-6-
    19(14-24(23)31-3)13-21-5-
    4-12-29(25(21)30)18(2)20-
    7-9-22(26)10-8-20/h6-11,1
    3-16,18H,4-5,12H2,1-3H3/b
    21-13+/t18-/m0/s1;
    PUOAETJYKQITMO-LANLRWRYSA-N    		 COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](
    C)c4ccc(F)cc4)C3=O; COc1cc(ccc1n2cnc(C)c
    2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O; Cc1c
    n(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C
    )c4ccc(cc4)F; Cc1cn(cn1)c2ccc(cc2OC)C=C3
    CCCN(C3=O)C(C)c4ccc(cc4)F    		 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;
    E-2012
    21799
    GZS    		 0 C16 H17 N O5 S InChI=1S/C16H17NO5S/c18-1
    6(19)7-4-12-17-23(20,21)1
    5-10-8-14(9-11-15)22-13-5
    -2-1-3-6-13/h1-3,5-6,8-11
    ,17H,4,7,12H2,(H,18,19);
    IALLXBXXANGXMF-UHFFFAOYSA-N    		 OC(=O)CCCN[S](=O)(=O)c1ccc(Oc2ccccc2)cc1
    ; c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O
    )O    		 4-[(4-phenoxyphenyl)sulfonylamino]butanoic acid
    21800
    GZT
    ZINC000001391167    		 1 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    18-13(20)10-3-2-6-19(14(1
    0)21)8-9-4-5-11-12(7-9)23
    -15(16,17)22-11/h2-7H,8H2
    ,1H3,(H,18,20);
    AUOUHYVJJFEJOE-UHFFFAOYSA-N    		 CNC(=O)C1=CC=CN(Cc2ccc3OC(F)(F)Oc3c2)C1=
    O; CNC(=O)C1=CC=CN(C1=O)Cc2ccc3c(c2)OC(O
    3)(F)F    		 1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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