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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    36801 T4C 1 C15 H10 Cl N O2 InChI=1S/C15H10ClNO2/c16-
    11-3-1-9(2-4-11)13-7-10(1
    5(18)19)8-14-12(13)5-6-17
    -14/h1-8,17H,(H,18,19);
    QSVCYCVGLSKBCQ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc3c2cc[nH]3)C(=O)O)Cl; OC
    (=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3    		 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
    36802 T4D
    ZINC000007308587    		 1 C13 H15 N3 O3 S InChI=1S/C13H15N3O3S/c1-1
    1(17)15-6-8-16(9-7-15)20(
    18,19)13-5-3-2-4-12(13)10
    -14/h2-5H,6-9H2,1H3;
    GOCXXCRVJCAULM-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N; N1
    (CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N    		 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
    36803 T4E
    CHEMBL2024114
    ZINC000084602037    		 4 C15 H11 Cl N4 O InChI=1S/C15H11ClN4O/c16-
    11-8-10(6-7-12(11)21)14-1
    3(18-15(17)20-19-14)9-4-2
    -1-3-5-9/h1-8,21H,(H2,17,
    18,20);
    ZHUZHTHIEMXLRA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O;
    Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3; Cl
    c3cc(c1nnc(nc1c2ccccc2)N)ccc3O    		 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
    36804 T4F
    CHEMBL3933831
    ZINC000200999823    		 1 C25 H46 N4 O5 S InChI=1S/C25H46N4O5S/c1-2
    4(2)18-12-13-25(24,3)21(1
    6-18)27-22(30)20(15-17-9-
    5-4-6-10-17)29-35(33,34)2
    8-19(23(31)32)11-7-8-14-2
    6/h17-21,28-29H,4-16,26H2
    ,1-3H3,(H,27,30)(H,31,32)
    /t18-,19+,20+,21+,25+/m1/
    s1;
    IQHARPQKKWCGEY-PHGOAHNDSA-N    		 CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](C
    C3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O;
    C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[
    C@H](CC3CCCCC3)NS(=O)(=O)N[C@@H](CCCCN)C
    (=O)O; CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)
    NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H
    ](CCCCN)C(O)=O; CC1(C2CCC1(C(C2)NC(=O)C(
    CC3CCCCC3)NS(=O)(=O)NC(CCCCN)C(=O)O)C)C    		 (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;
    tafCPB
    36805 T4G
    CHEMBL2024115
    ZINC000084602040    		 1 C16 H15 N5 InChI=1S/C16H15N5/c1-10-8
    -13(9-11(2)18-10)15-14(19
    -16(17)21-20-15)12-6-4-3-
    5-7-12/h3-9H,1-2H3,(H2,17
    ,19,21);
    SORFNYWLKDSNNF-UHFFFAOYSA-N    		 n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N; Cc1
    cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3; Cc1cc(
    cc(C)n1)c2nnc(N)nc2c3ccccc3    		 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
    36806 T4H 1 C12 H11 Cl N2 O3 S InChI=1S/C12H11ClN2O3S/c1
    3-9-3-1-2-8(6-9)11(17)14-
    4-5-15-10(16)7-19-12(15)1
    8/h1-3,6H,4-5,7H2,(H,14,1
    7);
    CWILDSFKHIQHCJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)NCCN2C(=O)CSC2=O; Clc
    1cccc(c1)C(=O)NCCN2C(=O)CSC2=O    		 3-Chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide;
    ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide
    36807 T4I 1 C28 H24 N2 O5 InChI=1S/C28H24N2O5/c1-16
    -20(26(33)25-22(31)8-5-9-
    23(25)32)12-13-21-24(16)2
    7(34)30(28(35)29(21)2)15-
    17-10-11-18-6-3-4-7-19(18
    )14-17/h3-4,6-7,10-14,31H
    ,5,8-9,15H2,1-2H3;
    GHRJMVCPLXTDDU-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(c
    cc14)C(=O)C5=C(O)CCCC5=O; Cc1c(ccc2c1C(=
    O)N(C(=O)N2C)Cc3ccc4ccccc4c3)C(=O)C5=C(C
    CCC5=O)O    		 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    36808 T4J 1 C13 H16 N2 O2 S InChI=1S/C13H16N2O2S/c1-1
    0(16)14-12-4-2-3-11(9-12)
    13(17)15-5-7-18-8-6-15/h2
    -4,9H,5-8H2,1H3,(H,14,16);
    GUMMRKWNILQOGK-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2; N1(CCSCC
    1)C(c2cccc(c2)NC(C)=O)=O    		 N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
    36809 T4K
    ZINC000098209432    		 12 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)20(31)18(12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18-,20+,21-
    ,23-/m1/s1;
    LEIRFGMKEVPNBT-ZBVJAJKCSA-N    		 O=P(OC2OC(C(/N=C/c1c(cnc(c1O)C)COP(=O)(O
    )O)C(O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(
    =O)NC3=O)C)CC4O; C[C@H]1O[C@H](O[P@@](O)
    (=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2
    O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C
    @@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O; C[C
    H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[C
    H](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
    ; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C
    2O)O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C
    (C(=O)NC4=O)C)O)C)O; Cc1c(c(c(cn1)COP(=O
    )(O)O)\C=N\[C@@H]2[C@H](O[C@@H]([C@@H]([
    C@H]2O)O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H
    ]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)
    C)O    		 (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    36810 T4L
    ZINC000169702559    		 1 C19 H28 N8 O InChI=1S/C19H28N8O/c1-11(
    2)14-8-16(26-25-14)22-17-
    13-9-20-27-18(13)24-19(23
    -17)21-15(10-28)12-6-4-3-
    5-7-12/h8-9,11-12,15,28H,
    3-7,10H2,1-2H3,(H4,20,21,
    22,23,24,25,26,27)/t15-/m
    0/s1;
    ISQKTZJQIVTQSH-HNNXBMFYSA-N    		 CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)NC(C
    O)C4CCCCC4; CC(C)c1cc(n[nH]1)Nc2c3cn[nH]
    c3nc(n2)N[C@@H](CO)C4CCCCC4; CC(C)c1[nH]
    nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc4[nH]ncc2
    4)c1; CC(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3
    [NH]ncc23)n[NH]1; CC(C)c1[nH]nc(Nc2nc(N[
    CH](CO)C3CCCCC3)nc4[nH]ncc24)c1    		 (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
    36811 T4M
    ZINC000000387735    		 1 C14 H15 N O InChI=1S/C14H15NO/c1-10(1
    5-11(2)16)13-9-5-7-12-6-3
    -4-8-14(12)13/h3-10H,1-2H
    3,(H,15,16)/t10-/m1/s1;
    RFWQKLFRYNTMOB-SNVBAGLBSA-N    		 c1(cccc2c1cccc2)C(NC(=O)C)C; C[C@@H](c1c
    ccc2c1cccc2)NC(=O)C; CC(c1cccc2c1cccc2)N
    C(=O)C; C[CH](NC(C)=O)c1cccc2ccccc12; C[
    C@@H](NC(C)=O)c1cccc2ccccc12    		 N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide
    36812 T4N
    ZINC000000052833    		 2 C13 H16 N2 O3 S InChI=1S/C13H16N2O3S/c1-1
    8-10-4-2-9(3-5-10)15-12(1
    6)8-11-13(17)14-6-7-19-11
    /h2-5,11H,6-8H2,1H3,(H,14
    ,17)(H,15,16)/t11-/m0/s1;
    NWPAXMXJJARHNG-NSHDSACASA-N    		 COc1ccc(cc1)NC(=O)C[C@H]2C(=O)NCCS2; COc
    1ccc(cc1)NC(=O)CC2C(=O)NCCS2; COc1ccc(NC
    (=O)C[CH]2SCCNC2=O)cc1; COc1ccc(NC(=O)C[
    C@@H]2SCCNC2=O)cc1    		 ~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
    36813 T4O 1 C23 H21 Cl N4 O4 S InChI=1S/C23H21ClN4O4S/c1
    -14-17(23(29)27-33(30,31)
    28(2)3)13-18(16-9-11-26-2
    2(14)16)15-7-8-19(24)20(1
    2-15)32-21-6-4-5-10-25-21
    /h4-13,26H,1-3H3,(H,27,29
    );
    ABQBTGKORANNEM-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4ccccn4
    )Cl)C(=O)NS(=O)(=O)N(C)C; CN(C)[S](=O)(=
    O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4c
    c[nH]c4c1C    		 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    36814 T4P
    DB03973
    ZINC000032304140    		 4 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7-,9-/m1/s1;
    KPHFGOGGKPGLTM-ZXFLCMHBSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@H
    ]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](O)
    [CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)
    C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@H](O)[C@
    H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=
    O)NC2=O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC
    (C(C(CO)O)O)O)COP(=O)(O)O; O=C1C2=C(NC(=
    O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O
    )CO    		 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    36815 T4Q 1 C17 H16 N2 O S2 InChI=1S/C17H16N2OS2/c18-
    12-13-6-1-3-8-15(13)22-16
    -9-4-2-7-14(16)17(20)19-1
    0-5-11-21/h1-4,6-9,21H,5,
    10-11H2,(H,19,20);
    GHSJGVJIDUIVOP-UHFFFAOYSA-N    		 SCCCNC(=O)c1ccccc1Sc2ccccc2C#N; c1ccc(c(
    c1)C#N)Sc2ccccc2C(=O)NCCCS    		 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide
    36816 T4R
    ZINC000089224608    		 1 C3 H3 I N2 InChI=1S/C3H3IN2/c4-3-1-2
    -5-6-3/h1-2H,(H,5,6);
    RUKDVLFJSMVBLV-UHFFFAOYSA-N    		 c1cn[nH]c1I; Ic1ccn[NH]1; Ic1[nH]ncc1 5-iodo-1H-pyrazole
    36817 T4S 0 C10 H15 N2 O7 P Se InChI=1S/C10H15N2O7PSe/c1
    -5-3-12(10(14)11-9(5)21)8
    -2-6(13)7(19-8)4-18-20(15
    ,16)17/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,21)(H2,15,16,
    17)/t6-,7+,8+/m0/s1;
    HXENXQZDSWUILN-XLPZGREQSA-N    		 CC1=CN(C(=O)N=C1[SeH])C2CC(C(O2)COP(=O)(
    O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)
    (O)=O)O2)C(=O)N=C1[SeH]; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1
    [SeH]; O=C1N=C([SeH])C(=CN1C2OC(C(O)C2)C
    OP(=O)(O)O)C; CC1=CN(C(=O)N=C1[SeH])[C@H
    ]2C[C@@H]([C@H](O2)COP(=O)(O)O)O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
    36818 T4T
    CHEMBL187734
    ZINC000008035065    		 2 C16 H32 O2 S InChI=1S/C16H32O2S/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-19-15-16(17)18/h2-15H2
    ,1H3,(H,17,18);
    IPBCWPPBAWQYOO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCSCC(O)=O; CCCCCCCCCCCCCCSC
    C(=O)O    		 2-tetradecylsulfanylethanoic acid
    36819 T4U
    CHEMBL360328
    DB04871
    ZINC000006733300    		 3 C11 H14 Cl N InChI=1S/C11H14ClN/c1-8-7
    -13-5-4-9-2-3-10(12)6-11(
    8)9/h2-3,6,8,13H,4-5,7H2,
    1H3/t8-/m0/s1;
    XTTZERNUQAFMOF-QMMMGPOBSA-N    		 Clc1cc2c(CCNCC2C)cc1; C[C@H]1CNCCc2c1cc(
    cc2)Cl; C[CH]1CNCCc2ccc(Cl)cc12; C[C@H]1
    CNCCc2ccc(Cl)cc12; CC1CNCCc2c1cc(cc2)Cl    		 (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;
    Lorcaserin
    36820 T4V
    ZINC000019632960    		 2 C17 H20 N2 O InChI=1S/C17H20N2O/c1-14(
    20)19-11-9-18(10-12-19)13
    -16-7-4-6-15-5-2-3-8-17(1
    5)16/h2-8H,9-13H2,1H3;
    OCMXSYZDVBVSSV-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23; CC(=O
    )N1CCN(CC1)Cc2cccc3c2cccc3; CC(=O)N1CCN(
    CC1)Cc2cccc3ccccc23    		 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one
    36821 T4W 1 C16 H14 N2 O S2 InChI=1S/C16H14N2OS2/c17-
    11-12-5-1-3-7-14(12)21-15
    -8-4-2-6-13(15)16(19)18-9
    -10-20/h1-8,20H,9-10H2,(H
    ,18,19);
    WBGJMSQTNYMXAQ-UHFFFAOYSA-N    		 SCCNC(=O)c1ccccc1Sc2ccccc2C#N; c1ccc(c(c
    1)C#N)Sc2ccccc2C(=O)NCCS    		 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide
    36822 T4X 1 C14 H9 F3 O4 InChI=1S/C14H9F3O4/c15-14
    (16,17)21-12-3-1-8(2-4-12
    )9-5-10(13(19)20)7-11(18)
    6-9/h1-7,18H,(H,19,20);
    GTYQGKSQYCEYBH-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2;
    c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F    		 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
    36823 T4Y 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-13-
    6-3-4-7-15(13)12-16-8-5-9
    -17(11-10-16)14(2)18/h3-4
    ,6-7H,5,8-12H2,1-2H3;
    ADMDDIGRGVTLSU-UHFFFAOYSA-N    		 CC(=O)N1CCCN(CC1)Cc2ccccc2C; N2(CCCN(Cc1
    ccccc1C)CC2)C(=O)C; Cc1ccccc1CN2CCCN(CC2
    )C(=O)C    		 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
    36824 T4Z 1 C11 H14 Cl N O S2 InChI=1S/C11H14ClNOS2/c12
    -9-2-4-10(5-3-9)16-8-11(1
    4)13-6-1-7-15/h2-5,15H,1,
    6-8H2,(H,13,14);
    WUPWUIRPSWIHOS-UHFFFAOYSA-N    		 c1cc(ccc1SCC(=O)NCCCS)Cl; SCCCNC(=O)CSc1
    ccc(Cl)cc1    		 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide
    36825 T50
    CHEMBL293961    		 1 C21 H14 F4 N2 InChI=1S/C21H14F4N2/c1-12
    -5-2-10-18-20(12)26-21(19
    -16(24)8-4-9-17(19)25)27(
    18)11-13-14(22)6-3-7-15(1
    3)23/h2-10H,11H2,1H3;
    JIYRSPUMGRIYBL-UHFFFAOYSA-N    		 Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)ccc
    c4F; Fc1cccc(F)c1Cn2c4cccc(c4nc2c3c(F)cc
    cc3F)C; Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c
    (cccc4F)F    		 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE
    36826 T51
    ZINC000584905698    		 1 C34 H35 N5 O5 InChI=1S/C34H35N5O5/c1-37
    -17-19-38(20-18-37)23-25-
    13-15-26(16-14-25)33(40)3
    5-22-28-7-2-3-8-29(28)24-
    44-32-12-5-4-11-31(32)36-
    34(41)27-9-6-10-30(21-27)
    39(42)43/h2-16,21H,17-20,
    22-24H2,1H3,(H,35,40)(H,3
    6,41);
    VZOUZIPPEQZPII-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc
    4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]; CN1
    CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc4cc
    ccc4NC(=O)c5cccc(c5)[N+]([O-])=O; O=[N+]
    (c1cc(ccc1)C(=O)Nc2c(cccc2)OCc3ccccc3CNC
    (=O)c4ccc(cc4)CN5CCN(CC5)C)[O-]    		 N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
    36827 T52 1 C30 H39 N4 O8 S InChI=1S/C30H38N4O8S/c1-6
    -12-40-20-14-21(41-13-8-7
    -11-31)16-22(15-20)42-28-
    19-26-25(33(2)30(35)34(26
    )3)18-24(28)32-43(36,37)2
    3-9-10-27(38-4)29(17-23)3
    9-5/h9-10,14-19,32H,6-8,1
    1-13,31H2,1-5H3/p+1;
    QPZLILYRGDXDKP-UHFFFAOYSA-O    		 CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N
    (C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1;
    CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4c
    cc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+]    		 N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide;
    ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide
    36828 T53
    ZINC000584905696    		 1 C34 H35 N5 O5 InChI=1S/C34H35N5O5/c1-37
    -16-18-38(19-17-37)23-25-
    12-14-28(15-13-25)33(40)3
    5-22-26-6-4-7-27(20-26)24
    -44-32-11-3-2-10-31(32)36
    -34(41)29-8-5-9-30(21-29)
    39(42)43/h2-15,20-21H,16-
    19,22-24H2,1H3,(H,35,40)(
    H,36,41);
    SBYMRRQFPFQPFC-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4
    ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3; C
    N1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)CO
    c4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]; O=
    [N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc
    (ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C    		 N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
    36829 T54 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-10
    (12)9-3-1-2-8(9)7-4-5-13-
    6-7/h4-6,8-9H,1-3H2,(H2,1
    1,12)/t8-,9-/m1/s1;
    GQGCCJATUDDTKK-RKDXNWHRSA-N    		 NC(=O)[C@H]1CCC[C@H]1c2cscc2; c1c(csc1)C
    2C(C(N)=O)CCC2; c1cscc1[C@@H]2CCC[C@@H]2
    C(=O)N; c1cscc1C2CCCC2C(=O)N; NC(=O)[CH]
    1CCC[CH]1c2cscc2    		 (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide
    36830 T55
    ZINC000002043770    		 9 C10 H20 O2 InChI=1S/C10H20O2/c1-9(2)
    7-5-3-4-6-8-10(11)12/h9H,
    3-8H2,1-2H3,(H,11,12);
    OAOABCKPVCUNKO-UHFFFAOYSA-N    		 CC(C)CCCCCCC(O)=O; O=C(N)CCCCCCC(C)C; CC
    (C)CCCCCCC(=O)O    		 8-METHYLNONANOIC ACID
    36831 T56 2 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    (16-18)9-8-10-4-3-6-12-11
    -5-1-2-7-13(11)19-15(10)1
    2/h1-9,18H,(H,16,17)/b9-8
    +;
    KLEYDFVKAXXYIY-CMDGGOBGSA-N    		 ONC(=O)C=Cc1cccc2c1oc3ccccc23; c1ccc2c(c
    1)c3cccc(c3o2)C=CC(=O)NO; c1ccc2c(c1)c3c
    ccc(c3o2)/C=C/C(=O)NO; ONC(=O)/C=C/c1ccc
    c2c1oc3ccccc23    		 (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide
    36832 T57
    CHEMBL3427435
    DB14965
    ZINC000098209433    		 1 C28 H40 F N4 O14 P InChI=1S/C28H40FN4O14P/c2
    9-18-9-7-17(8-10-18)25(38
    )30-15-3-1-2-6-22(34)32-2
    0(27(41)42)11-13-23(35)31
    -19(26(39)40)5-4-16-47-48
    (45,46)33-21(28(43)44)12-
    14-24(36)37/h7-10,19-21H,
    1-6,11-16H2,(H,30,38)(H,3
    1,35)(H,32,34)(H,36,37)(H
    ,39,40)(H,41,42)(H,43,44)
    (H2,33,45,46)/t19-,20-,21
    -/m0/s1;
    IZLOSIXADNUSCM-ACRUOGEOSA-N    		 c1cc(ccc1C(=O)NCCCCCC(=O)NC(CCC(=O)NC(CC
    COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O
    )O)F; c1cc(ccc1C(=O)NCCCCCC(=O)N[C@@H](C
    CC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)O
    )C(=O)O)O)C(=O)O)C(=O)O)F; OC(=O)CC[CH](
    N[P](O)(=O)OCCC[CH](NC(=O)CC[CH](NC(=O)C
    CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)
    =O; O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O
    )CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)
    CCC(=O)O; OC(=O)CC[C@H](N[P](O)(=O)OCCC[
    C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1cc
    c(F)cc1)C(O)=O)C(O)=O)C(O)=O    		 N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
    36833 T58
    CHEMBL4868302    		 1 C43 H53 N O9 InChI=1S/C43H53NO9/c1-47-
    36-21-19-29(25-37(36)48-2
    )18-20-35-31-15-12-16-33(
    26-31)51-23-10-11-24-52-3
    9-28-32(27-38(49-3)41(39)
    50-4)40(30-13-6-5-7-14-30
    )42(45)44-22-9-8-17-34(44
    )43(46)53-35/h10-12,15-16
    ,19,21,25-28,30,34-35,40H
    ,5-9,13-14,17-18,20,22-24
    H2,1-4H3/b11-10+/t34-,35+
    ,40-/m0/s1;
    NDUCBUBAJQQVOX-YBMMQTEXSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2
    c6)c5)cc1OC; COc1ccc(cc1OC)CCC2c3cccc(c3
    )OCC=CCOc4cc(cc(c4OC)OC)C(C(=O)N5CCCCC5C
    (=O)O2)C6CCCCC6; COc1ccc(cc1OC)CC[C@@H]2
    c3cccc(c3)OC/C=C/COc4cc(cc(c4OC)OC)[C@@H
    ](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6; COc
    1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@
    @H](C4CCCCC4)c5cc(OC)c(OC)c(OC/C=C/COc6c
    ccc2c6)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
    36834 T5A
    CHEMBL1236157
    DB03280
    ZINC000169331553    		 21 C20 H30 N7 O23 P5 InChI=1S/C20H30N7O23P5/c1
    -8-3-26(20(32)25-18(8)31)
    12-2-9(28)10(45-12)4-43-5
    1(33,34)47-53(37,38)49-55
    (41,42)50-54(39,40)48-52(
    35,36)44-5-11-14(29)15(30
    )19(46-11)27-7-24-13-16(2
    1)22-6-23-17(13)27/h3,6-7
    ,9-12,14-15,19,28-30H,2,4
    -5H2,1H3,(H,33,34)(H,35,3
    6)(H,37,38)(H,39,40)(H,41
    ,42)(H2,21,22,23)(H,25,31
    ,32)/t9-,10+,11+,12+,14+,
    15+,19+/m0/s1;
    JCFDSPQTEMXXLO-SLFMBYJQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc
    nc45)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2
    CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]
    ([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[P@
    @](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@
    H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)
    O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P
    @](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](
    O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](
    O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=
    O    		 P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
    36835 T5B
    CHEMBL4871144    		 1 C43 H55 N O11 InChI=1S/C43H55NO11/c1-49
    -36-19-17-27(21-37(36)50-
    2)16-18-35-29-13-10-14-31
    (22-29)53-25-33(45)34(46)
    26-54-39-24-30(23-38(51-3
    )41(39)52-4)40(28-11-6-5-
    7-12-28)42(47)44-20-9-8-1
    5-32(44)43(48)55-35/h10,1
    3-14,17,19,21-24,28,32-35
    ,40,45-46H,5-9,11-12,15-1
    6,18,20,25-26H2,1-4H3/t32
    -,33+,34+,35+,40-/m0/s1;
    KMMZNLFAOHLXKG-NXKLTUDVSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OC)c(OC[CH](O)[CH](
    O)COc6cccc2c6)c5)cc1OC; COc1ccc(cc1OC)CC
    C2c3cccc(c3)OCC(C(COc4cc(cc(c4OC)OC)C(C(
    =O)N5CCCCC5C(=O)O2)C6CCCCC6)O)O; COc1ccc
    (cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]([C@@H]
    (COc4cc(cc(c4OC)OC)[C@@H](C(=O)N5CCCC[C@
    H]5C(=O)O2)C6CCCCC6)O)O; COc1ccc(CC[C@H]
    2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4
    )c5cc(OC)c(OC)c(OC[C@@H](O)[C@H](O)COc6c
    ccc2c6)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
    36836 T5C
    ZINC000085537050    		 7 C32 H39 N2 O12 S4 InChI=1S/C32H38N2O12S4/c1
    -22(8-6-10-29-31(2,3)25-2
    0-23(49(41,42)43)12-14-27
    (25)33(29)16-18-47(35,36)
    37)9-7-11-30-32(4,5)26-21
    -24(50(44,45)46)13-15-28(
    26)34(30)17-19-48(38,39)4
    0/h6-15,20-21H,16-19H2,1-
    5H3,(H3-,35,36,37,38,39,4
    0,41,42,43,44,45,46)/p+1;
    WKWHOLCUESSZIQ-UHFFFAOYSA-O    		 CC(=CC=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O
    )O)CCS(=O)(=O)O)C=CC=C3C(c4cc(ccc4N3CCS(
    =O)(=O)O)S(=O)(=O)O)(C)C; C\C(=C/C=CC1=[
    N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=
    O)O)\C=C\C=C\3/C(c4cc(ccc4N3CCS(=O)(=O)O
    )S(=O)(=O)O)(C)C; CC(/C=C/C=C1/N(CC[S](O
    )(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=C\
    C=C\C3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C
    )C)[S](O)(=O)=O; CC(C=CC=C1N(CC[S](O)(=O
    )=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=CC=CC3
    =[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S]
    (O)(=O)=O; O=S(=O)(O)CC[N+]=2c1ccc(cc1C(
    C=2\C=C\C=C(\C=C\C=C4\N(c3ccc(cc3C4(C)C)
    S(=O)(=O)O)CCS(=O)(=O)O)C)(C)C)S(=O)(=O)
    O    		 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM;
    TETRASULFOCYANINE
    36837 T5D
    ZINC000084333727    		 1 C11 H15 N O InChI=1S/C11H15NO/c13-9-1
    1(6-2-3-7-11)10-5-1-4-8-1
    2-10/h1,4-5,8,13H,2-3,6-7
    ,9H2;
    NQXVUFAYASZGFN-UHFFFAOYSA-N    		 c1ccnc(c1)C2(CCCC2)CO; c1ccc(nc1)C2(CCCC
    2)CO; OCC1(CCCC1)c2ccccn2    		 [1-(pyridin-2-yl)cyclopentyl]methanol
    36838 T5E
    CHEMBL1269246
    ZINC000150345573    		 0 C50 H80 N12 O4 InChI=1S/C50H80N12O4/c1-5
    3-21-29-57(30-22-53)15-7-
    5-13-51-41-37-39-44-43-40
    (48(64)61(49(65)45(41)43)
    19-11-9-17-59-33-25-55(3)
    26-34-59)38-42(52-14-6-8-
    16-58-31-23-54(2)24-32-58
    )46(44)50(66)62(47(39)63)
    20-12-10-18-60-35-27-56(4
    )28-36-60/h37-38,51-52H,5
    -36H2,1-4H3;
    ZQKCDGPBUJAXIX-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c
    5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN
    7CCN(CC7)C)CCCCN8CCN(CC8)C; CN1CCN(CCCCN
    c2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCC
    CCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)
    C(=O)c2c7c35)CC1; O=C6c2c5c3c(c(NCCCCN1C
    CN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCCN4CCN(
    C)CC4)c5C(=O)N6CCCCN7CCN(CC7)C)CCCCN8CCN
    (C)CC8    		 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone;
    BMSG-SH2
    36839 T5F 1 C25 H44 N4 O5 S InChI=1S/C25H44N4O5S/c26-
    9-5-4-8-21(24(31)32)28-35
    (33,34)29-22(13-17-6-2-1-
    3-7-17)23(30)27-25-14-18-
    10-19(15-25)12-20(11-18)1
    6-25/h17-22,28-29H,1-16,2
    6H2,(H,27,30)(H,31,32)/t1
    8-,19+,20-,21-,22-,25-/m0
    /s1;
    ABGAZACYUFFMDV-KBGBRKOKSA-N    		 C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)
    NS(=O)(=O)NC(CCCCN)C(=O)O; C1CCC(CC1)C[C
    @@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=
    O)N[C@@H](CCCCN)C(=O)O; NCCCC[CH](N[S](=
    O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(
    C4)C2)C3)C(O)=O; NCCCC[C@H](N[S](=O)(=O)
    N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C
    2)C3)C(O)=O    		 (2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid;
    tafCPB
    36840 T5G
    CHEMBL178852
    ZINC000004369096    		 1 C6 H6 Br N O2 S InChI=1S/C6H6BrNO2S/c7-5-
    1-3-6(4-2-5)11(8,9)10/h1-
    4H,(H2,8,9,10);
    STYQHICBPYRHQK-UHFFFAOYSA-N    		 c1cc(ccc1S(=O)(=O)N)Br; N[S](=O)(=O)c1cc
    c(Br)cc1; c1c(ccc(c1)Br)S(N)(=O)=O    		 4-bromobenzene-1-sulfonamide
    36841 T5H 1 C43 H55 N O11 InChI=1S/C43H55NO11/c1-49
    -36-19-17-27(21-37(36)50-
    2)16-18-35-29-13-10-14-31
    (22-29)53-25-33(45)34(46)
    26-54-41-38(51-3)23-30(24
    -39(41)52-4)40(28-11-6-5-
    7-12-28)42(47)44-20-9-8-1
    5-32(44)43(48)55-35/h10,1
    3-14,17,19,21-24,28,32-35
    ,40,45-46H,5-9,11-12,15-1
    6,18,20,25-26H2,1-4H3/t32
    -,33+,34-,35+,40-/m0/s1;
    PBDSFPLSNACCRE-SWQWFPQGSA-N    		 COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]
    ([C@H](COc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC
    [C@H]5C(=O)O2)C6CCCCC6)OC)O)O; COc1ccc(C
    C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4
    CCCCC4)c5cc(OC)c(OC[C@H](O)[C@H](O)COc6c
    ccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC)CCC2
    c3cccc(c3)OCC(C(COc4c(cc(cc4OC)C(C(=O)N5
    CCCCC5C(=O)O2)C6CCCCC6)OC)O)O; COc1ccc(C
    C[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC
    4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)
    c(OC)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione
    36842 T5I 1 C19 H25 Cl O6 S Si InChI=1S/C19H25ClO6SSi/c1
    -27(24,25)15-9-8-12(17(20
    )19(15)26-10-11-28(2,3)4)
    18(23)16-13(21)6-5-7-14(1
    6)22/h8-9,21H,5-7,10-11H2
    ,1-4H3;
    UGVCBTJADGMNTL-UHFFFAOYSA-N    		 C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)
    C(=O)C2=C(O)CCCC2=O; C[Si](C)(C)CCOc1c(c
    cc(c1Cl)C(=O)C2=C(CCCC2=O)O)S(=O)(=O)C    		 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one
    36843 T5J
    ZINC000004961150    		 1 C17 H15 F N2 O InChI=1S/C17H15FN2O/c1-10
    -6-7-12(9-13(10)18)19-16-
    8-11(2)17-14(20-16)4-3-5-
    15(17)21/h3-9,21H,1-2H3,(
    H,19,20);
    YIACXICIQWGRMA-UHFFFAOYSA-N    		 Cc1ccc(cc1F)Nc2cc(c3c(n2)cccc3O)C; Cc1cc
    c(Nc2cc(C)c3c(O)cccc3n2)cc1F    		 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol
    36844 T5K
    ZINC000263620695    		 11 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)20(31)18(12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20+,21-
    ,23-/m1/s1;
    LEIRFGMKEVPNBT-QBLVGKJYSA-N    		 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C
    @H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)
    [C@H](O)[C@@H](O)[C@H]1N=Cc4c(O)c(C)ncc4
    CO[P](O)(O)=O; C[CH]1O[CH](O[P](O)(=O)O[
    P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(
    =O)NC3=O)[CH](O)[CH](O)[CH]1N=Cc4c(O)c(C
    )ncc4CO[P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C@H]2[C@H](O[C@@H]([C@@H]([C@
    H]2O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](
    C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O; Cc1
    c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)O)
    OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O
    )NC4=O)C)O)C)O; CC1C(C(C(C(O1)OP(OP(=O)(
    O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O)(=O)O)O
    )O)\N=C\c4c(cnc(C)c4O)COP(O)(O)=O    		 [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    36845 T5L
    ZINC000000122702    		 8 C8 H12 O4 InChI=1S/C8H12O4/c9-7(10)
    5-3-1-2-4-6(5)8(11)12/h5-
    6H,1-4H2,(H,9,10)(H,11,12
    )/t5-,6-/m1/s1;
    QSAWQNUELGIYBC-PHDIDXHHSA-N    		 OC(=O)[CH]1CCCC[CH]1C(O)=O; C1CC[C@H]([C
    @@H](C1)C(=O)O)C(=O)O; OC(=O)[C@@H]1CCCC
    [C@H]1C(O)=O; C1CCC(C(C1)C(=O)O)C(=O)O    		 (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
    36846 T5M
    CHEMBL1236159
    ZINC000058638468    		 1 C19 H21 N O2 InChI=1S/C19H21NO2/c1-19(
    2,3)16-10-13(8-9-17(16)21
    )18(22)20-11-14-6-4-5-7-1
    5(14)12-20/h4-10,21H,11-1
    2H2,1-3H3;
    AGHRSYDXIACWAH-UHFFFAOYSA-N    		 O=C(c1ccc(O)c(c1)C(C)(C)C)N3Cc2ccccc2C3;
    CC(C)(C)c1cc(ccc1O)C(=O)N2Cc3ccccc3C2    		 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL
    36847 T5N 1 C12 H16 Br N O2 S InChI=1S/C12H16BrNO2S/c1-
    12(2,11(15)14-7-8-17)16-1
    0-5-3-9(13)4-6-10/h3-6,17
    H,7-8H2,1-2H3,(H,14,15);
    KYRLGFWGXVFTSV-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1ccc(cc1)Br; CC(C)(Oc1
    ccc(Br)cc1)C(=O)NCCS    		 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36848 T5O
    ZINC000013514791    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-6-3-12(10(15)11-9(6)14)
    8-2-5(13)7(21-8)4-20-22(1
    6,17)18/h3,5,7-8,13H,2,4H
    2,1H3,(H,11,14,15)(H2,16,
    17,18)/t5-,7+,8+/m0/s1;
    GEADDYZDICTQHP-UIISKDMLSA-N    		 COC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; COC1=CN(C(=O)NC1=O)[C
    @H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; COC1
    =CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; COC1=CN(C(=O)NC1=O)C2CC(C(O2)
    COP(=O)(O)O)O; O=P(O)(O)OCC2OC(N1C(=O)NC
    (=O)C(OC)=C1)CC2O    		 2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate);
    5-methoxy-2'-deoxyuridine-5'-phosphate
    36849 T5P
    CHEMBL477508
    DB02290
    ZINC000012501842    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7+,9-/m0/s1;
    KPHFGOGGKPGLTM-OOZYFLPDSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@
    @H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](
    O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=
    O)C2=C1NC(=O)NC2=O; C(CN1C2=C(NC(=O)NC2=
    O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O; O=
    C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)C
    C(O)C(O)C(O)CO; OC[C@@H](O)[C@@H](O)[C@@
    H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=
    O)NC2=O    		 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    36850 T5Q 1 C12 H15 F2 N O2 S InChI=1S/C12H15F2NO2S/c1-
    12(2,11(16)15-3-4-18)17-1
    0-6-8(13)5-9(14)7-10/h5-7
    ,18H,3-4H2,1-2H3,(H,15,16
    );
    HNNHYHUTCFDRHL-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1cc(cc(c1)F)F; CC(C)(O
    c1cc(F)cc(F)c1)C(=O)NCCS    		 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36851 T5R 1 C23 H18 F3 N O4 S InChI=1S/C23H18F3NO4S/c24
    -23(25,26)15-7-4-13(5-8-1
    5)11-27-16-10-14(6-9-19(1
    6)32-12-20(27)30)22(31)21
    -17(28)2-1-3-18(21)29/h4-
    10,28H,1-3,11-12H2;
    JAWDWPMQSRZCPA-UHFFFAOYSA-N    		 c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CC
    CC4=O)O)C(F)(F)F; OC1=C(C(=O)CCC1)C(=O)c
    2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2    		 6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
    36852 T5S 0 C10 H15 N2 O8 P Se InChI=1S/C10H15N2O8PSe/c1
    -22-7-3-12(10(15)11-9(7)1
    4)8-2-5(13)6(20-8)4-19-21
    (16,17)18/h3,5-6,8,13H,2,
    4H2,1H3,(H,11,14,15)(H2,1
    6,17,18)/t5-,6+,8+/m0/s1;
    KJNLUXBKSKRISX-SHYZEUOFSA-N    		 C[Se]C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H
    ](O2)COP(=O)(O)O)O; C[Se]C1=CN([C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
    ; O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C([Se]C)=
    C1)CC2O; C[Se]C1=CN(C(=O)NC1=O)C2CC(C(O2
    )COP(=O)(O)O)O; C[Se]C1=CN([CH]2C[CH](O)
    [CH](CO[P](O)(O)=O)O2)C(=O)NC1=O    		 2'-deoxy-5-(methylselanyl)uridine 5'-phosphate
    36853 T5T 1 C12 H16 F N O2 S InChI=1S/C12H16FNO2S/c1-1
    2(2,11(15)14-7-8-17)16-10
    -5-3-9(13)4-6-10/h3-6,17H
    ,7-8H2,1-2H3,(H,14,15);
    MOXSQMDQKZBNSI-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(F)cc1)C(=O)NCCS; CC(C)(C(=O
    )NCCS)Oc1ccc(cc1)F    		 2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36854 T5U
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CC[C@@H](C[C@H]1COC(=N)N1)c2ccccc2; [H]/
    N=C\1/N[C@H](CO1)C[C@H](CC)c2ccccc2; CCC
    (CC1COC(=N)N1)c2ccccc2; CC[CH](C[CH]1COC
    (=N)N1)c2ccccc2    		 (4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-imine;
    RO5256390
    36855 T5V
    ZINC000001593931    		 8 C4 H5 N3 InChI=1S/C4H5N3/c5-4-1-6-
    3-7-2-4/h1-3H,5H2;
    FVLAYJRLBLHIPV-UHFFFAOYSA-N    		 c1c(cncn1)N; n1cncc(N)c1; Nc1cncnc1 pyrimidin-5-amine
    36856 T5W 1 C12 H15 Cl2 N O2 S InChI=1S/C12H15Cl2NO2S/c1
    -12(2,11(16)15-3-4-18)17-
    10-6-8(13)5-9(14)7-10/h5-
    7,18H,3-4H2,1-2H3,(H,15,1
    6);
    BCCNIIUPNMZPKC-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1cc(cc(c1)Cl)Cl; CC(C)
    (Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS    		 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36857 T5X
    ZINC000024933683    		 5 C17 H30 N4 O15 P3 S InChI=1S/C17H29N4O15P3S/c
    1-9-13(3-4-34-39(32,33)36
    -38(29,30)31)40-16(21(9)6
    -11-5-19-10(2)20-15(11)18
    )17(25,8-22)14(24)12(23)7
    -35-37(26,27)28/h5,12,14,
    22-25H,3-4,6-8H2,1-2H3,(H
    6-,18,19,20,26,27,28,29,3
    0,31,32,33)/p+1/t12-,14+,
    17+/m1/s1;
    CRLXIEJPMQNLRP-IFIJOSMWSA-O    		 O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2c
    nc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO; Cc
    1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O
    )=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)CO[P]
    (O)(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)c(CCO[
    P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](
    O)[CH](O)CO[P](O)(O)=O)c(N)n1; Cc1c(sc([
    n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=O)(O)O)
    O)O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+
    ]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](CO
    P(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)
    O    		 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol;
    D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
    36858 T5Y
    CHEMBL662
    ZINC000008737707    		 14 C5 H5 N O InChI=1S/C5H5NO/c7-5-3-1-
    2-4-6-5/h1-4H,(H,6,7);
    UBQKCCHYAOITMY-UHFFFAOYSA-N    		 c1nc(O)ccc1; c1ccnc(c1)O; Oc1ccccn1 pyridin-2-ol
    36859 T5Z 1 C13 H18 Br N O3 S InChI=1S/C13H18BrNO3S/c1-
    13(2,12(16)15-6-7-19)18-9
    -4-5-10(14)11(8-9)17-3/h4
    -5,8,19H,6-7H2,1-3H3,(H,1
    5,16);
    QVVVMZSMTQUOMU-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1ccc(c(c1)OC)Br; COc1c
    c(OC(C)(C)C(=O)NCCS)ccc1Br    		 2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36860 T60 8 C20 H20 N4 O3 InChI=1S/C20H20N4O3/c1-2-
    27-19(25)16-6-8-17(9-7-16
    )23-20(26)21-14-15-4-10-1
    8(11-5-15)24-13-3-12-22-2
    4/h3-13H,2,14H2,1H3,(H2,2
    1,23,26);
    KQUKHINHCUELQL-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)
    cc1; CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2
    )n3cccn3    		 ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate;
    ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate
    36861 T61
    CHEMBL3797843
    ZINC000653852787    		 4 C14 H11 Cl N2 O3 InChI=1S/C14H11ClN2O3/c15
    -11-7-6-10(14(19)17-20)8-
    12(11)16-13(18)9-4-2-1-3-
    5-9/h1-8,20H,(H,16,18)(H,
    17,19);
    BBBOKCZDRCMPOZ-UHFFFAOYSA-N    		 ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1; c1c
    cc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO    		 3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
    36862 T62
    CHEMBL3309986
    ZINC000098209436    		 1 C16 H13 N5 O2 InChI=1S/C16H13N5O2/c17-1
    6-19-15-12-3-1-2-4-13(12)
    18-14(21(15)20-16)7-9-5-1
    0(22)8-11(23)6-9/h1-6,8,2
    2-23H,7H2,(H2,17,20);
    DXCBGOVJQFRCDX-UHFFFAOYSA-N    		 n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4;
    c1ccc2c(c1)c3nc(nn3c(n2)Cc4cc(cc(c4)O)O
    )N; Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n
    1    		 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
    36863 T63
    ZINC000020283025    		 2 C10 H8 N2 O InChI=1S/C10H8N2O/c13-9-6
    -11-10(12-7-9)8-4-2-1-3-5
    -8/h1-7,13H;
    VXOJYMHSOARYSV-UHFFFAOYSA-N    		 c1ccc(cc1)c2ncc(cn2)O; Oc1cnc(nc1)c2cccc
    c2; Oc1cnc(nc1)c1ccccc1    		 2-phenylpyrimidin-5-ol
    36864 T64
    ZINC000263620425    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H28N4O15P2/c1
    -8-5-23-13-3-9(25)11(37-1
    3)6-36-41(33,34)39-10-4-1
    4(38-12(10)7-35-40(30,31)
    32)24-16(15(8)21-18(23)27
    )20(2,29)17(26)22-19(24)2
    8/h5,9-14,16,25,29H,3-4,6
    -7H2,1-2H3,(H,33,34)(H,22
    ,26,28)(H2,30,31,32)/t9-,
    10-,11+,12+,13+,14+,16-,2
    0+/m0/s1;
    FMDCHCYHBVGOEO-IWBSTULPSA-N    		 CC1=C[N]2[CH]3C[CH](O)[CH](CO[P](O)(=O)O
    [CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH](C1
    =NC2=O)[C](C)(O)C(=O)NC5=O)O3; OP(OCC5C3
    CC(N1C(=O)NC(=O)C(C1C4=NC(N(C2CC(O)C(O2)
    COP(O3)(=O)O)C=C4C)=O)(O)C)O5)(O)=O; CC1
    =CN2C3CC(C(O3)COP(=O)(OC4CC(N5C(C1=NC2=O
    )C(C(=O)NC5=O)(C)O)OC4COP(=O)(O)O)O)O; P
    (=O)(OC[C@@H]1[C@H]2OP(OC[C@@H]3[C@H](C[
    C@H](N4C(N=C([C@H]5[C@@](C(NC(N5[C@H](O1
    )C2)=O)=O)(C)O)C(=C4)C)=O)O3)O)(=O)O)(O)
    O; CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C
    (=O)NC5=O)(C)O)O[C@@H]4COP(=O)(O)O)O)O    		 (6-4)photoproduct;
    [(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21- tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate
    36865 T65 1 C18 H31 N O3 InChI=1S/C18H31NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-17(20)15-19-16-18(21)2
    2/h11-12,15H,2-10,13-14,1
    6H2,1H3,(H,21,22)/b12-11+
    ,19-15+;
    YSSZBWQPDXCJEP-IHFZGXTKSA-N    		 CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O; CCCCCC
    CCCCC=CCCC(=O)C=NCC(=O)O; CCCCCCCCCCC=CC
    CC(=O)C=NCC(O)=O; CCCCCCCCCC/C=C/CCC(=O)
    /C=N/CC(=O)O    		 2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
    36866 T66
    ZINC000033821525    		 0 C15 H25 N5 O5 InChI=1S/C15H25N5O5/c1-10
    -8-19(15(25)18-13(10)22)9
    -12(21)20(7-6-17)11(14(23
    )24)4-2-3-5-16/h8,11H,2-7
    ,9,16-17H2,1H3,(H,23,24)(
    H,18,22,25)/t11-/m1/s1;
    BJZZFRWPJGBSSZ-LLVKDONJSA-N    		 CC1=CN(CC(=O)N(CCN)[CH](CCCCN)C(O)=O)C(=
    O)NC1=O; CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)C
    (CCCCN)C(=O)O; CC1=CN(C(=O)NC1=O)CC(=O)N
    (CCN)[C@H](CCCCN)C(=O)O; CC1=CN(CC(=O)N(
    CCN)[C@H](CCCCN)C(O)=O)C(=O)NC1=O; O=C(N
    (C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C    		 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
    36867 T67 1 C14 H18 N4 O InChI=1S/C14H18N4O/c1-17-
    5-7-18(8-6-17)13(19)9-11-
    10-16-14-12(11)3-2-4-15-1
    4/h2-4,10H,5-9H2,1H3,(H,1
    5,16);
    XAAUHRXDRLNFFL-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)Cc2cnc3ncccc23)C; CN1CCN
    (CC1)C(=O)Cc2c[nH]c3c2cccn3; CN1CCN(CC1)
    C(=O)Cc2c[nH]c3ncccc23    		 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
    36868 T68
    CHEMBL3322308
    ZINC000095920923    		 1 C13 H17 N3 O7 InChI=1S/C13H17N3O7/c17-5
    -7-8(18)9(19)10(20)12(23-
    7)16-13(22)15-11(21)6-3-1
    -2-4-14-6/h1-4,7-10,12,17
    -20H,5H2,(H2,15,16,21,22)
    /t7-,8-,9+,10-,12-/m1/s1;
    CGKGUAIYBUNWNI-WSOSLHDDSA-N    		 OC[CH]1O[CH](NC(=O)NC(=O)c2ccccn2)[CH](O
    )[CH](O)[CH]1O; c1ccnc(c1)C(=O)NC(=O)NC2
    C(C(C(C(O2)CO)O)O)O; c1ccnc(c1)C(=O)NC(=
    O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O; OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cc
    ccn2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1O
    C(C(O)C(O)C1O)CO)NC(=O)c2ncccc2    		 N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-D-glucosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-glucosylamine
    36869 T69 0 C19 H35 N O4 S InChI=1S/C19H35NO4S/c1-11
    (8-16(22)19(4,5)6)7-15(21
    )13(3)17-20-14(10-25-17)9
    -12(2)18(23)24/h9,11,13-1
    7,20-22H,7-8,10H2,1-6H3,(
    H,23,24)/b12-9+/t11-,13-,
    14-,15-,16-,17+/m0/s1;
    WVXLBCZSXMEAME-XOAMCSGCSA-N    		 CC(CC(C(C)C1NC(CS1)C=C(C)C(=O)O)O)CC(C(C
    )(C)C)O; C[C@@H](C[C@@H]([C@H](C)[C@@H]1
    N[C@H](CS1)/C=C(\C)/C(=O)O)O)C[C@@H](C(C
    )(C)C)O; C[CH](C[CH](O)[CH](C)[CH]1N[CH]
    (CS1)C=C(C)C(O)=O)C[CH](O)C(C)(C)C; C[C@
    @H](C[C@H](O)[C@H](C)[C@@H]1N[C@H](CS1)/
    C=C(C)/C(O)=O)C[C@H](O)C(C)(C)C; C\C(=C/
    C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O
    )O    		 (2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
    36870 T6A
    ZINC000031516909    		 0 C15 H21 N6 O11 P InChI=1S/C15H21N6O11P/c1-
    5(22)7(14(25)26)19-15(27)
    20-11-8-12(17-3-16-11)21(
    4-18-8)13-10(24)9(23)6(32
    -13)2-31-33(28,29)30/h3-7
    ,9-10,13,22-24H,2H2,1H3,(
    H,25,26)(H2,28,29,30)(H2,
    16,17,19,20,27)/t5-,6-,7+
    ,9-,10-,13-/m1/s1;
    BHFCEFYJTLMMEQ-DWVDDHQFSA-N    		 CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH](N
    C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O)C(O)=O; C[C@@H](O)[C
    @H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O; O
    =C(O)C(NC(=O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)
    COP(=O)(O)O)C(O)C; C[C@H]([C@@H](C(=O)O)
    NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)COP(=O)(O)O)O)O)O    		 N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
    N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
    36871 T6B
    CHEMBL4932930
    ZINC000072424172    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-19
    -7-5-13-12(4-6-18-16(13)1
    9)14-2-3-15(23-14)17(21)2
    0-8-10-22-11-9-20/h2-7H,8
    -11H2,1H3;
    GADYVYMUQFVEQZ-UHFFFAOYSA-N    		 Cn1ccc2c1nccc2c3ccc(o3)C(=O)N4CCOCC4; Cn
    1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4    		 [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone;
    1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
    36872 T6C
    CHEMBL309917
    ZINC000000391974    		 21 C6 H3 Cl3 O InChI=1S/C6H3Cl3O/c7-3-1-
    4(8)6(10)5(9)2-3/h1-2,10H;
    LINPIYWFGCPVIE-UHFFFAOYSA-N    		 c1c(cc(c(c1Cl)O)Cl)Cl; Oc1c(Cl)cc(Cl)cc1
    Cl; Clc1cc(Cl)cc(Cl)c1O    		 2,4,6-trichlorophenol
    36873 T6D 0 C22 H40 O12 InChI=1S/C22H40O12/c1-2-3
    -4-5-6-7-8-9-14(24)31-11-
    13-16(26)18(28)20(30)22(3
    3-13)34-21-19(29)17(27)15
    (25)12(10-23)32-21/h12-13
    ,15-23,25-30H,2-11H2,1H3/
    t12-,13-,15-,16-,17+,18+,
    19-,20-,21-,22-/m1/s1;
    NWUMPUQFMKERLR-KWOKUELKSA-N    		 CCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](C
    O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH
    ]1O; C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)
    O)OC2C(C(C(C(CO)O2)O)O)O; CCCCCCCCCC(=O)
    OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)
    O)O; CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@
    @H]([C@H](O2)CO)O)O)O)O)O)O; CCCCCCCCCC(
    =O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@
    @H]1O    		 alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside;
    trehalose 6-decanoate
    36874 T6E
    CHEMBL1998585
    ZINC000003988861    		 1 C20 H13 F4 N5 O S InChI=1S/C20H13F4N5OS/c21
    -14-6-3-11(20(22,23)24)7-
    15(14)29-19(30)28-12-4-1-
    10(2-5-12)13-8-31-18-16(1
    3)17(25)26-9-27-18/h1-9H,
    (H2,25,26,27)(H2,28,29,30
    );
    PTVPBWWDGZSEAF-UHFFFAOYSA-N    		 c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(cc
    c4F)C(F)(F)F; Nc1ncnc2scc(c3ccc(NC(=O)Nc
    4cc(ccc4F)C(F)(F)F)cc3)c12; FC(F)(F)c1cc
    (c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)c
    c4    		 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
    36875 T6F
    ZINC000058632330    		 7 C18 H32 N4 O16 P3 S InChI=1S/C18H31N4O16P3S/c
    1-9-13(3-4-36-41(34,35)38
    -40(31,32)33)42-17(22(9)6
    -11-5-20-10(2)21-16(11)19
    )18(27,8-23)15(26)14(25)1
    2(24)7-37-39(28,29)30/h5,
    12,14-15,23-27H,3-4,6-8H2
    ,1-2H3,(H6-,19,20,21,28,2
    9,30,31,32,33,34,35)/p+1/
    t12-,14-,15+,18+/m1/s1;
    AJFWOWNNZFXSES-TXPWEPMLSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(C(C
    OP(=O)(O)O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O
    ; O=P(O)(O)OCC(O)C(O)C(O)C(O)(c1sc(c([n+
    ]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)
    CO; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)(
    [C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)
    CCO[P@@](=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2
    c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O
    )(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)
    c(N)n1; Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O
    )O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@
    H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1    		 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol;
    D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
    36876 T6H 1 C12 H17 N O2 S InChI=1S/C12H17NO2S/c1-12
    (2,11(14)13-8-9-16)15-10-
    6-4-3-5-7-10/h3-7,16H,8-9
    H2,1-2H3,(H,13,14);
    BKIILAFCTOGNPQ-UHFFFAOYSA-N    		 CC(C)(Oc1ccccc1)C(=O)NCCS; CC(C)(C(=O)NC
    CS)Oc1ccccc1    		 2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
    36877 T6I
    CHEMBL5284493    		 1 C23 H26 F N O3 InChI=1S/C23H26FNO3/c1-14
    -7-9-17(10-8-14)21(15(2)2
    3(27)28)25-22(26)20(24)19
    -12-11-16-5-3-4-6-18(16)1
    3-19/h7-13,15,20-21H,3-6H
    2,1-2H3,(H,25,26)(H,27,28
    )/t15-,20+,21+/m1/s1;
    MQNFGUOKPYSZBX-NQERJWCQSA-N    		 C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2
    c1)c3ccc(C)cc3)C(O)=O; C[CH]([CH](NC(=O)
    [CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
    ; Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)C(c2ccc3
    c(c2)CCCC3)F; Cc1ccc(cc1)[C@H]([C@@H](C)
    C(=O)O)NC(=O)[C@H](c2ccc3c(c2)CCCC3)F    		 (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
    36878 T6J
    ZINC000003888556    		 15 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c1-14
    (12,13)6-9-10-7-4-2-3-5-8
    (7)11-9/h2-5H,6H2,1H3,(H,
    10,11);
    WCWTYTQSZZWNEW-UHFFFAOYSA-N    		 CS(=O)(=O)Cc1[nH]c2ccccc2n1; C[S](=O)(=O
    )Cc1[nH]c2ccccc2n1; n1c(nc2ccccc12)CS(C)
    (=O)=O    		 2-[(methylsulfonyl)methyl]-1H-benzimidazole
    36879 T6K
    ZINC000230571026    		 0 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h6-10,12-13,15,19,21-2
    2H,3-5H2,1-2H3,(H,25,26)(
    H,27,28)(H,17,23,24)/t6-,
    7-,8+,9-,10-,12+,13-,15-/
    m1/s1;
    GOBYTWJNFOHSGZ-JXBWMLSMSA-N    		 C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O
    )(=O)O[P](O)(=O)O[C@H]3O[C@H](C)C(=O)[C@
    H](O)[C@H]3O)O2)C(=O)NC1=O; C[CH]1CN([CH
    ]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[
    CH]3O[CH](C)C(=O)[CH](O)[CH]3O)O2)C(=O)N
    C1=O; C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H
    ]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C
    @@H]([C@H](C(=O)[C@H](O3)C)O)O)O; C3(C(O
    C(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)
    =O)(=O)O)=O)C(O)C3O)C)=O; CC1CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C
    (=O)C(O3)C)O)O)O    		 (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate
    36880 T6L
    CHEMBL5180161    		 1 C20 H17 Cl F5 N5 O4 InChI=1S/C20H17ClF5N5O4/c
    1-3-30-14(8-32)29-31(19(3
    0)34)16-13(23)7-10(18(28-
    16)35-9(2)20(24,25)26)17(
    33)27-15-11(21)5-4-6-12(1
    5)22/h4-7,9,32H,3,8H2,1-2
    H3,(H,27,33)/t9-/m0/s1;
    OTVJNMGRFHZVRL-VIFPVBQESA-N    		 CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c
    (cc2F)C(=O)Nc3c(F)cccc3Cl)CO; CCN1C(=NN(
    C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c
    (cccc3Cl)F)F)CO; Fc1cccc(Cl)c1NC(=O)c1cc
    (F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
    ; CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C
    (F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO; CCN1C(
    =NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(
    =O)Nc3c(F)cccc3Cl)CO    		 (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    36881 T6M
    ZINC000007308566    		 1 C12 H15 Cl N2 O3 S InChI=1S/C12H15ClN2O3S/c1
    -10(16)14-6-8-15(9-7-14)1
    9(17,18)12-4-2-11(13)3-5-
    12/h2-5H,6-9H2,1H3;
    VTRBWFKJTCGLDP-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2;
    N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
    ; CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl    		 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    36882 T6N 1 C13 H19 N O2 S InChI=1S/C13H19NO2S/c1-10
    -4-6-11(7-5-10)16-13(2,3)
    12(15)14-8-9-17/h4-7,17H,
    8-9H2,1-3H3,(H,14,15);
    QMHUJMFZVOXMEY-UHFFFAOYSA-N    		 Cc1ccc(OC(C)(C)C(=O)NCCS)cc1; Cc1ccc(cc1
    )OC(C)(C)C(=O)NCCS    		 2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
    36883 T6O 1 C13 H17 N5 O8 S2 InChI=1S/C13H17N5O8S2/c1-
    5-7(10(20)18(5)28(23,24)2
    5)16-9(19)8(6-4-27-12(14)
    15-6)17-26-13(2,3)11(21)2
    2/h4-5,7H,1-3H3,(H2,14,15
    )(H,16,19)(H,21,22)(H,23,
    24,25)/t5-,7-/m1/s1;
    WZPBZJONDBGPKJ-IYSWYEEDSA-N    		 C[CH]1[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c2cs
    c(N)n2)C(=O)N1[S](O)(=O)=O; C[C@@H]1[C@@
    H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2
    )C(=O)N1[S](O)(=O)=O; CC1C(C(=O)N1S(=O)(
    =O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N    		 aztreonam;
    2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
    36884 T6P 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(14)7(16)9(18)11(24-3
    )26-12-10(19)8(17)6(15)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6-,7+,8+,9-,10-
    ,11-,12-/m1/s1;
    LABSPYBHMPDTEL-LIZSDCNHSA-N    		 OC[CH]1O[CH](O[CH]2O[CH](CO[P](O)(O)=O)[
    CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
    ; O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C
    (O)C(O)C2O; C(C1C(C(C(C(O1)OC2C(C(C(C(O2
    )COP(=O)(O)O)O)O)O)O)O)O)O; C([C@@H]1[C@
    H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)
    O)O)O)O; OC[C@H]1O[C@H](O[C@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@
    H](O)[C@@H](O)[C@@H]1O    		 Trehalose-6-phosphate;
    6-O-phosphono-alpha-D-glucopyranosyl alpha-D-glucopyranoside
    36885 T6Q
    CHEMBL2348651
    ZINC000095603671    		 3 C23 H26 N8 O S InChI=1S/C23H26N8OS/c1-15
    -21(33-23(25-3)27-15)20-1
    7(13-24)14-26-22(29-20)28
    -18-6-4-7-19(12-18)31-9-5
    -8-30(10-11-31)16(2)32/h4
    ,6-7,12,14H,5,8-11H2,1-3H
    3,(H,25,27)(H,26,28,29);
    DZHBFQMOLIUZMP-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4
    )C(C)=O)ncc2C#N; Cc1c(sc(n1)NC)c2c(cnc(n
    2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N; O=C(
    N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc
    3C)NC)CC4)C    		 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    36886 T6R
    ZINC000001473033    		 3 C9 H10 N2 InChI=1S/C9H10N2/c1-2-11-
    7-10-8-5-3-4-6-9(8)11/h3-
    7H,2H2,1H3;
    WVNMLOGVAVGQIT-UHFFFAOYSA-N    		 CCn1cnc2c1cccc2; CCn1cnc2ccccc21; CCn1cn
    c2ccccc12    		 1-ethyl-1H-benzimidazole
    36887 T6S
    CHEMBL4067008    		 2 C12 H22 O14 S InChI=1S/C12H22O14S/c13-1
    -3-5(14)7(16)9(18)11(24-3
    )26-12-10(19)8(17)6(15)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H,20,21,22)/t
    3-,4-,5-,6-,7+,8+,9-,10-,
    11-,12-/m1/s1;
    AJWOGPXMZBTABG-LIZSDCNHSA-N    		 OC[CH]1O[CH](O[CH]2O[CH](CO[S](O)(=O)=O)
    [CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1
    O; C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COS(=O)(
    =O)O)O)O)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H
    ]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O
    )[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; C([C
    @@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O
    )O)O)O)O)O)O)O)O; C1(C(O)C(O)C(C(O1)OC2C
    (O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O    		 alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
    36888 T6T
    CHEMBL3183898
    ZINC000003830878    		 6 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4+,5+,6
    +/m1/s1;
    LKDRXBCSQODPBY-VANKVMQKSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; OC1C(OC
    C(C1O)O)(CO)O; OC[C@]1(O)OC[C@@H](O)[C@H
    ](O)[C@@H]1O; C1[C@H]([C@@H]([C@@H]([C@@
    ](O1)(CO)O)O)O)O; C1C(C(C(C(O1)(CO)O)O)O
    )O    		 alpha-D-tagatopyranose;
    alpha-D-tagatose;
    D-tagatose;
    tagatose
    36889 T6U
    CHEMBL5289714    		 1 C8 H6 Br N3 O3 InChI=1S/C8H6BrN3O3/c1-3-
    10-8(12-15-3)6-7(14)4(13)
    2-5(9)11-6/h2,14H,1H3,(H,
    11,13);
    VCOZTCCRJIGBLQ-UHFFFAOYSA-N    		 Cc1nc(no1)C2=C(C(=O)C=C(N2)Br)O; Cc1onc(
    n1)C2=C(O)C(=O)C=C(Br)N2; OC1=C(NC(Br)=C
    C1=O)c1nc(C)on1    		 (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one
    36890 T6V
    ZINC000001193291    		 1 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-10
    (14)13(11-5-3-2-4-6-11)12
    -7-8-17(15,16)9-12/h2-8,1
    2H,9H2,1H3/t12-/m0/s1;
    KBIYZUQDVPCCPL-LBPRGKRZSA-N    		 CC(=O)N(c1ccccc1)C2CS(=O)(=O)C=C2; CC(=O
    )N([CH]1C[S](=O)(=O)C=C1)c2ccccc2; CC(=O
    )N([C@@H]1C[S](=O)(=O)C=C1)c2ccccc2; CC(
    =O)N(c1ccccc1)[C@@H]2CS(=O)(=O)C=C2; c1c
    c(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O    		 N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide
    36891 T6W 1 C12 H16 Cl N2 O4 S InChI=1S/C12H15ClN2O4S/c1
    -12(2,11(16)14-5-6-20)19-
    10-4-3-8(15(17)18)7-9(10)
    13/h3-4,7H,5-6H2,1-2H3,(H
    2-,14,16,17,18,20)/p+1;
    PHBDFVDEJDSKGW-UHFFFAOYSA-O    		 CC(C)(C(=O)NCCS)Oc1ccc(cc1Cl)[N+](=O)O;
    CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS    		 2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    36892 T6X 6 C27 H36 N6 O InChI=1S/C27H36N6O/c1-4-2
    2(17-34)30-27-31-25(24-26
    (32-27)33(18-29-24)19(2)3
    )28-16-9-5-6-11-20-13-10-
    14-21-12-7-8-15-23(20)21/
    h7-8,10,12-15,18-19,22,34
    H,4-6,9,11,16-17H2,1-3H3,
    (H2,28,30,31,32)/t22-/m1/
    s1;
    VMZLWLKLMRYJFQ-JOCHJYFZSA-N    		 CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4
    ncn(C(C)C)c4n1; CC[C@H](CO)Nc1nc(c2c(n1)
    n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4; CCC(CO
    )Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c
    3cccc4; CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccc
    cc23)c4ncn(C(C)C)c4n1    		 (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    36893 T6Y
    ZINC000045291477    		 1 C11 H15 Cl N2 O S InChI=1S/C11H15ClN2OS/c1-
    9(15)14-6-4-13(5-7-14)8-1
    0-2-3-11(12)16-10/h2-3H,4
    -8H2,1H3;
    KIKCPJKIAGFHCO-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Cl; CC(=O)N1
    CCN(CC1)Cc2sc(Cl)cc2; CC(=O)N1CCN(CC1)Cc
    2ccc(s2)Cl    		 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    36894 T6Z
    CHEMBL4446363
    ZINC000621478275    		 1 C11 H12 N O4 P InChI=1S/C11H12NO4P/c1-12
    -10-5-3-2-4-9(10)8(6-11(1
    2)13)7-17(14,15)16/h2-6H,
    7H2,1H3,(H2,14,15,16);
    LOQZOOPJJBKDAA-UHFFFAOYSA-N    		 CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12; CN2C
    (C=C(CP(O)(=O)O)c1ccccc12)=O; CN1c2ccccc
    2C(=CC1=O)CP(=O)(O)O    		 [(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    36895 T70
    CHEMBL2325014
    DB14856
    ZINC000095582552    		 1 C18 H12 Cl2 F N5 O3 S2 InChI=1S/C18H12Cl2FN5O3S2
    /c19-9-1-2-14(10(3-9)11-6
    -24-25-18(11)22)29-15-5-1
    3(21)16(4-12(15)20)31(27,
    28)26-17-7-30-8-23-17/h1-
    8,26H,(H3,22,24,25);
    ZYSCOUXLBXGGIM-UHFFFAOYSA-N    		 Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[
    S](=O)(=O)Nc4cscn4; c1cc(c(cc1Cl)c2cn[nH
    ]c2N)Oc3cc(c(cc3Cl)S(=O)(=O)Nc4cscn4)F    		 PF-05089771;
    4-[2-(5-azanyl-1~{H}-pyrazol-4-yl)-4-chloranyl-phenoxy]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
    36896 T71
    ZINC000005120545    		 1 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c1-1
    1-4-5-12(2)14(10-11)20(18
    ,19)16-8-6-15(7-9-16)13(3
    )17/h4-5,10H,6-9H2,1-3H3;
    ISTPGRLEOGSGGV-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C;
    Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C
    ; N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C
    )=O    		 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    36897 T72
    CHEMBL4855847    		 1 C20 H13 F6 N O3 InChI=1S/C20H13F6NO3/c21-
    19(22,23)13-8-12(9-14(10-
    13)20(24,25)26)18-17(11-4
    -2-1-3-5-11)27-15(30-18)6
    -7-16(28)29/h1-5,8-10H,6-
    7H2,(H,28,29);
    KMMWBOHSOIDNLP-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)
    C(F)(F)F)C(F)(F)F; OC(=O)CCc1oc(c2cc(cc(
    c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3    		 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid;
    3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
    36898 T73
    ZINC000002146360    		 3 C17 H22 O3 InChI=1S/C17H22O3/c1-16(2
    )12-8-9-17(16,3)14(10-12)
    20-15(19)11-4-6-13(18)7-5
    -11/h4-7,12,14,18H,8-10H2
    ,1-3H3/t12-,14+,17+/m0/s1;
    WZBMPPVYPMMRNT-DXCKQFNASA-N    		 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc
    (cc3)O; CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)
    OC(=O)c3ccc(O)cc3; O=C(OC1C2(C(C(C1)CC2)
    (C)C)C)c3ccc(cc3)O; CC1(C)[CH]2CC[C]1(C)
    [CH](C2)OC(=O)c3ccc(O)cc3; CC1(C2CCC1(C(
    C2)OC(=O)c3ccc(cc3)O)C)C    		 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
    36899 T74
    CHEMBL472392
    ZINC000053281978    		 2 C29 H38 N8 O InChI=1S/C29H38N8O/c1-20-
    7-6-8-21(2)25(20)33-26-24
    -19-31-28(34-27(24)37(35-
    26)16-13-29(3,4)38-5)32-2
    2-9-11-23(12-10-22)36-17-
    14-30-15-18-36/h6-12,19,3
    0H,13-18H2,1-5H3,(H,33,35
    )(H,31,32,34);
    RDCUCMDUDZPOOV-UHFFFAOYSA-N    		 O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(n
    c2)Nc3ccc(cc3)N4CCNCC4; COC(C)(C)CCn1nc(
    Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)
    nc13; Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(
    C)OC)Nc4ccc(cc4)N5CCNCC5)C    		 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
    36900 T75
    CHEMBL363648
    DB16108
    ZINC000006717791    		 2 C24 H21 N3 O S InChI=1S/C24H21N3OS/c1-3-
    21-27-22(18-11-7-8-16(2)1
    4-18)23(29-21)19-12-13-25
    -20(15-19)26-24(28)17-9-5
    -4-6-10-17/h4-15H,3H2,1-2
    H3,(H,25,26,28);
    HEKAIDKUDLCBRU-UHFFFAOYSA-N    		 O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C
    )CC)c4; CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)
    c(n1)c4cccc(C)c4; CCc1nc(c(s1)c2ccnc(c2)
    NC(=O)c3ccccc3)c4cccc(c4)C    		 TAK-715;
    N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRIDIN-2-YL}BENZAMIDE
    36901 T76
    CHEMBL1236167
    ZINC000013537324    		 1 C25 H33 Cl N4 O5 InChI=1S/C25H33ClN4O5/c26
    -18-8-9-20-17(13-18)14-28
    -24(33)19-7-4-12-30(19)25
    (34)23(16-5-2-1-3-6-16)29
    -21(31)10-11-27-22(32)15-
    35-20/h8-9,13,16,19,23H,1
    -7,10-12,14-15H2,(H,27,32
    )(H,28,33)(H,29,31)/t19-,
    23+/m0/s1;
    CNGULIMOMYJRBP-WMZHIEFXSA-N    		 c1cc2c(cc1Cl)CNC(=O)C3CCCN3C(=O)C(NC(=O)
    CCNC(=O)CO2)C4CCCCC4; Clc1ccc2OCC(=O)NCC
    C(=O)N[CH](C3CCCCC3)C(=O)N4CCC[CH]4C(=O)
    NCc2c1; Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3
    CCCCC3)C(=O)N4CCC[C@H]4C(=O)NCc2c1; c1cc
    2c(cc1Cl)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](N
    C(=O)CCNC(=O)CO2)C4CCCCC4; Clc4cc1c(OCC(
    =O)NCCC(=O)NC(C(=O)N2C(C(=O)NC1)CCC2)C3C
    CCCC3)cc4    		 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
    36902 T77
    CHEMBL2087873
    ZINC000035850835    		 2 C26 H29 N5 O S2 InChI=1S/C26H29N5OS2/c1-3
    1(2)12-13-32-20-10-8-19(9
    -11-20)24-22(18-6-4-3-5-7
    -18)23-25(28-17-29-26(23)
    30-24)27-16-21-33-14-15-3
    4-21/h3-11,17,21H,12-16H2
    ,1-2H3,(H2,27,28,29,30);
    RHDMCDPPAAUUMD-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4
    )c3c2c5ccccc5; CN(C)CCOc1ccc(cc1)c2c(c3c
    ([nH]2)ncnc3NCC4SCCS4)c5ccccc5; n4c(NCC1
    SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)
    nc5nc4    		 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    36903 T78
    CHEMBL5193591    		 1 C20 H19 Cl F4 N6 O4 InChI=1S/C20H19ClF4N6O4/c
    1-4-30-13(8-32)29-31(19(3
    0)34)16-12(22)7-11(18(28-
    16)35-10(3)20(23,24)25)17
    (33)27-14-9(2)5-6-26-15(1
    4)21/h5-7,10,32H,4,8H2,1-
    3H3,(H,27,33)/t10-/m0/s1;
    XEDJGCIOZDHXOR-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F
    )C(=O)Nc3c(ccnc3Cl)C)F)CO; CCN1C(=NN(C1=
    O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc
    3c(ccnc3Cl)C)F)CO; CCN1C(=NN(C1=O)c2nc(O
    [C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccn
    c3Cl)CO; CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F
    )(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO; Cc1
    ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)
    F)N1N=C(CO)N(CC)C1=O    		 (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    36904 T79
    ZINC000001721174    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-2-3-4
    -5(7)6(8)9/h5H,4,7H2,1H3,
    (H,8,9)/t5-/m0/s1;
    VDWGCMRALYSYJV-YFKPBYRVSA-N    		 CC#CC[C@@H](C(=O)O)N; CC#CC[CH](N)C(O)=O
    ; CC#CC[C@H](N)C(O)=O; CC#CCC(C(=O)O)N    		 (2S)-2-azanylhex-4-ynoic acid;
    (S)-2-Aminohex-4-ynoic acid;
    peptide staple
    36905 T7A
    CHEMBL4759082
    ZINC000000181061    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-6
    (13)11-10-12-9-7(14-2)4-3
    -5-8(9)15-10/h3-5H,1-2H3,
    (H,11,12,13);
    AQDZPXNDPBKKSZ-UHFFFAOYSA-N    		 CC(=O)Nc1nc2c(cccc2s1)OC; COc1cccc2sc(NC
    (C)=O)nc12; n2c1c(cccc1OC)sc2NC(C)=O    		 N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
    36906 T7B
    ZINC000003258337    		 2 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-9
    -11(13-10(15)12-9)6-5-7-3
    -1-2-4-8(7)11/h1-4H,5-6H2
    ,(H2,12,13,14,15)/t11-/m0
    /s1;
    CDALGRHRPPTQPM-NSHDSACASA-N    		 O=C1NC(=O)[C]2(CCc3ccccc23)N1; O=C1NC(=O
    )NC21CCc1ccccc12; c1ccc2c(c1)CCC23C(=O)N
    C(=O)N3; c1ccc2c(c1)CC[C@@]23C(=O)NC(=O)
    N3; O=C1NC(=O)[C@@]2(CCc3ccccc23)N1    		 (1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
    36907 T7C 0 C7 H14 N2 O3 S InChI=1S/C7H14N2O3S/c8-6(
    10)5-9-2-4-13-3-1-7(11)12
    /h9H,1-5H2,(H2,8,10)(H,11
    ,12);
    MUBXWBWLTBTNGS-UHFFFAOYSA-N    		 NC(=O)CNCCSCCC(O)=O; C(CSCCNCC(=O)N)C(=O
    )O; O=C(N)CNCCSCCC(=O)O    		 3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid
    36908 T7D
    CHEMBL433117
    ZINC000026388353    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-11
    (17)16-9-7-13(8-10-16)15-
    14(18)12-5-3-2-4-6-12/h2-
    6,13H,7-10H2,1H3,(H,15,18
    );
    KFVWQRVNMHXHKB-UHFFFAOYSA-N    		 N(C1CCN(CC1)C(C)=O)C(c2ccccc2)=O; CC(=O)
    N1CCC(CC1)NC(=O)c2ccccc2    		 N-(1-acetylpiperidin-4-yl)benzamide
    36909 T7F
    CHEMBL71752
    DB12131
    ZINC000019796031    		 1 C22 H26 N2 O2 InChI=1S/C22H26N2O2/c1-3-
    22-11-7-12-23-13-10-16-15
    -8-5-6-9-17(15)24(19(16)2
    0(22)23)18(14-22)21(25)26
    -4-2/h5-6,8-9,14,20H,3-4,
    7,10-13H2,1-2H3/t20-,22+/
    m1/s1;
    DDNCQMVWWZOMLN-IRLDBZIGSA-N    		 CC[C@@]12CCCN3[C@@H]1c4c(c5ccccc5n4C(=C2
    )C(=O)OCC)CC3; CCOC(=O)C1=C[C]2(CC)CCCN3
    CCc4c5ccccc5n1c4[CH]23; CCC12CCCN3C1c4c(
    c5ccccc5n4C(=C2)C(=O)OCC)CC3; CCOC(=O)C1
    =C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23    		 Vinpocetine;
    Ethyl apovincaminate
    36910 T7G 1 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c1-10
    (17)16-8-6-11(7-9-16)14(1
    9)15-12-4-2-3-5-13(12)18/
    h2-5,11,18H,6-9H2,1H3,(H,
    15,19);
    YKBMCZDLJSTFOC-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O; N2(CCC(
    C(Nc1ccccc1O)=O)CC2)C(C)=O    		 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
    36911 T7H 0 C7 H13 N O4 S InChI=1S/C7H13NO4S/c9-6(1
    0)1-3-13-4-2-8-5-7(11)12/
    h8H,1-5H2,(H,9,10)(H,11,1
    2);
    CKNRVCNEJKWKTH-UHFFFAOYSA-N    		 OC(=O)CCSCCNCC(O)=O; C(CSCCNCC(=O)O)C(=O
    )O; OC(=O)CNCCSCCC(=O)O    		 3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
    36912 T7I 4 C19 H12 F3 N3 O InChI=1S/C19H12F3N3O/c20-
    19(21,22)17-16(13-9-5-2-6
    -10-13)18-23-14(11-15(26)
    25(18)24-17)12-7-3-1-4-8-
    12/h1-11,24H;
    OOAHQJLYDSAULT-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(
    F)F)c4ccccc4; FC(F)(F)C1=C(c2ccccc2)C3=N
    C(=CC(=O)N3N1)c4ccccc4    		 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
    36913 T7J
    ZINC000002697128    		 1 C13 H15 N O3 S InChI=1S/C13H15NO3S/c1-10
    -3-5-12(6-4-10)14(11(2)15
    )13-7-8-18(16,17)9-13/h3-
    8,13H,9H2,1-2H3/t13-/m1/s
    1;
    PPKLPLWDJXRWSL-CYBMUJFWSA-N    		 Cc1ccc(cc1)N([C@H]2CS(=O)(=O)C=C2)C(=O)C
    ; C=1S(CC(C=1)N(c2ccc(C)cc2)C(=O)C)(=O)=
    O; CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(
    C)cc2; Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=
    O)C; CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc
    (C)cc2    		 N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide
    36914 T7K 1 C21 H29 N4 O7 Yb InChI=1S/C21H32N4O7.Yb/c2
    6-18-3-1-17(2-4-18)13-22-
    5-7-23(14-19(27)28)9-11-2
    5(16-21(31)32)12-10-24(8-
    6-22)15-20(29)30;/h1-4,26
    H,5-16H2,(H,27,28)(H,29,3
    0)(H,31,32);/q;+7/p-3;
    CKUMJXQWUQKKED-UHFFFAOYSA-K    		 c1cc(ccc1C[N+]23CC[N+]45[Yb]2678([N+](CC
    4)(CC[N+]6(CC3)CC(=O)O7)CC(=O)O8)OC(=O)C
    5)O; Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Y
    b](OC(=O)C4)OC(=O)C3)cc1    		 neutral Yb(III)-caged complex;
    8-[(4-hydroxyphenyl)methyl]-2,17,18-trioxa-5,8,11,14-tetraza-1(gamma)-ytterbatricyclo[9.6.3.25,14]docosane-3,16,19-trione;
    Yb(III) clathrochelate
    36915 T7L
    CHEMBL4572726
    ZINC000006116819    		 3 C10 H7 N O2 S InChI=1S/C10H7NO2S/c12-10
    (13)8-6-11-9(14-8)7-4-2-1
    -3-5-7/h1-6H,(H,12,13);
    LCALUFNLWHYTKX-UHFFFAOYSA-N    		 O=C(O)c1cnc(s1)c1ccccc1; OC(=O)c1sc(nc1)
    c2ccccc2; c1ccc(cc1)c2ncc(s2)C(=O)O    		 2-phenyl-1,3-thiazole-5-carboxylic acid
    36916 T7M
    ZINC000263621189    		 5 C46 H82 O16 P2 InChI=1S/C46H82O16P2/c1-3
    -5-7-9-11-13-15-17-19-20-
    21-23-25-27-29-31-33-35-4
    0(48)60-38(36-58-39(47)34
    -32-30-28-26-24-22-18-16-
    14-12-10-8-6-4-2)37-59-64
    (56,57)62-46-43(51)41(49)
    45(42(50)44(46)52)61-63(5
    3,54)55/h11,13,17,19,21,2
    3,27,29,38,41-46,49-52H,3
    -10,12,14-16,18,20,22,24-
    26,28,30-37H2,1-2H3,(H,56
    ,57)(H2,53,54,55)/b13-11-
    ,19-17-,23-21-,29-27-/t38
    -,41-,42+,43-,44-,45+,46+
    /m1/s1;
    WSLBJQQQZZTFBA-NPJVAJNNSA-N    		 CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O
    )O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O
    )=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C
    \C\C=C/C/C=C\CCCCC; CCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O
    )O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; O=
    C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC
    CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(
    O)C1O)CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@
    H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=
    O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC; CCCCC
    CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]
    1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)
    [CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC    		 (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
    Phosphatidylinositol-4-phosphate
    36917 T7O
    CHEMBL4166143    		 4 C16 H14 O4 InChI=1S/C16H14O4/c1-11(1
    7)20-10-12-4-2-5-13(8-12)
    14-6-3-7-15(9-14)16(18)19
    /h2-9H,10H2,1H3,(H,18,19);
    BHNLEDGKZQUQLL-UHFFFAOYSA-N    		 CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O; CC(=
    O)OCc1cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(acetyloxymethyl)phenyl]benzoic acid
    36918 T7P
    ZINC000005071275    		 1 C12 H12 F N O3 S InChI=1S/C12H12FNO3S/c1-9
    (15)14(11-4-2-10(13)3-5-1
    1)12-6-7-18(16,17)8-12/h2
    -7,12H,8H2,1H3/t12-/m1/s1;
    ZNQRDHIQBZKZBG-GFCCVEGCSA-N    		 CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2; CC
    (=O)N(c1ccc(cc1)F)[C@H]2CS(=O)(=O)C=C2;
    CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)c
    c2; C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)c
    c2; CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(
    F)cc2    		 N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide
    36919 T7Q 4 C16 H15 N2 O3 InChI=1S/C16H14N2O3/c17-1
    2(16(20)21)8-9-5-6-14-11(
    7-9)15(19)10-3-1-2-4-13(1
    0)18-14/h1-7,12H,8,17H2,(
    H,18,19)(H,20,21)/p+1/t12
    -/m0/s1;
    NPALYBYZIAGBTE-LBPRGKRZSA-O    		 [NH3+][CH](Cc1ccc2Nc3ccccc3C(=O)c2c1)C(O
    )=O; c1ccc2c(c1)C(=O)c3cc(ccc3N2)CC(C(=O
    )O)[NH3+]; [NH3+][C@@H](Cc1ccc2Nc3ccccc3
    C(=O)c2c1)C(O)=O; O=C(O)C([NH3+])Cc1cc2C
    (=O)c3ccccc3Nc2cc1; c1ccc2c(c1)C(=O)c3cc
    (ccc3N2)C[C@@H](C(=O)O)[NH3+]    		 (2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid;
    acridone amino acid (RS1)
    36920 T7R 2 C20 H24 N10 O14 P2 S4 W InChI=1S/2C10H14N5O6PS2.2
    O.W/c2*11-10-14-7-4(8(16)
    15-10)12-3-6(24)5(23)2(21
    -9(3)13-7)1-20-22(17,18)1
    9;;;/h2*2-3,9,12,23-24H,1
    H2,(H2,17,18,19)(H4,11,13
    ,14,15,16);;;/q;;;;+4/p-4
    /t2*2-,3+,9-;;;/m11.../s1;
    KOSOUPJZBKQLDF-RRYOYCSRSA-J    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[CH]7
    NC8=C(N[CH]7O[CH]6CO[P](O)(O)=O)N=C(N)NC
    8=O)C(=O)N1; C(C1C2=C(C3C(O1)NC4=C(N3)C(
    =O)NC(=N4)N)S[W]5(=O)(=O)(S2)SC6=C(S5)C7
    C(NC8=C(N7)C(=O)NC(=N8)N)OC6COP(=O)(O)O)
    OP(=O)(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O
    1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(=O)(=O)(S
    2)SC6=C(S5)[C@H]7[C@H](NC8=C(N7)C(=O)NC(
    =N8)N)O[C@@H]6COP(=O)(O)O)OP(=O)(O)O; NC
    1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)
    (O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[C@
    @H]7NC8=C(N[C@@H]7O[C@@H]6CO[P](O)(O)=O)
    N=C(N)NC8=O)C(=O)N1    		 tungsten cofactor;
    [(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-6-sulfanyl-3,4~{a},5,5~{a},8,9~{a}-hexahydropyrano[3,2-g]pteridin-7-yl]sulfanyl-[[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-7-sulfanyl-3,5,5~{a},6,7,8,9~{a},10-octahydropyrano[3,2-g]pteridin-6-yl]sulfanyl]-bis($l^{1}-oxidanyl)tungsten
    36921 T7S 1 C13 H22 N2 O2 InChI=1S/C13H22N2O2/c1-11
    (16)14-9-5-12(6-10-14)13(
    17)15-7-3-2-4-8-15/h12H,2
    -10H2,1H3;
    VFXWKIZCOQQJGS-UHFFFAOYSA-N    		 N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O; CC(=O)N
    1CCC(CC1)C(=O)N2CCCCC2    		 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
    36922 T7U
    ZINC000000340344    		 2 C10 H11 N O2 InChI=1S/C10H11NO2/c12-9-
    4-2-1-3-8(9)10(13)11-7-5-
    6-7/h1-4,7,12H,5-6H2,(H,1
    1,13);
    UWYBOEZQGCFECQ-UHFFFAOYSA-N    		 Oc1ccccc1C(=O)NC2CC2; c1ccc(c(c1)C(=O)NC
    2CC2)O; O=C(NC1CC1)c1ccccc1O    		 N-cyclopropyl-2-hydroxybenzamide
    36923 T7V 1 C10 H12 Cl N O InChI=1S/C10H12ClNO/c1-7(
    12-8(2)13)9-4-3-5-10(11)6
    -9/h3-7H,1-2H3,(H,12,13)/
    t7-/m0/s1;
    XDFGWKFEFHPPQO-ZETCQYMHSA-N    		 C[C@H](c1cccc(c1)Cl)NC(=O)C; c1cc(Cl)cc(
    C(C)NC(=O)C)c1; CC(c1cccc(c1)Cl)NC(=O)C;
    C[C@H](NC(C)=O)c1cccc(Cl)c1; C[CH](NC(C
    )=O)c1cccc(Cl)c1    		 N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
    36924 T7W 1 C20 H22 N6 O4 InChI=1S/C20H22N6O4/c1-20
    (2,9-17(28)29)8-16(27)26-
    10-14-13(22-11-23-14)7-15
    (26)19-24-18(25-30-19)12-
    3-5-21-6-4-12/h3-6,11,15H
    ,7-10H2,1-2H3,(H,22,23)(H
    ,28,29)/t15-/m1/s1;
    BOQIHBGLAJGBMU-OAHLLOKOSA-N    		 CC(C)(CC(=O)N1Cc2c([nH]cn2)CC1c3nc(no3)c
    4ccncc4)CC(=O)O; CC(C)(CC(O)=O)CC(=O)N1C
    c2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4; CC(C)
    (CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c
    4ccncc4)CC(=O)O; CC(C)(CC(O)=O)CC(=O)N1C
    c2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4    		 (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid;
    3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
    36925 T7X
    ZINC000584905691    		 83 C47 H83 O13 P InChI=1S/C47H83O13P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-24-26-28-30-32-34-36-41
    (49)59-39(38-58-61(55,56)
    60-47-45(53)43(51)42(50)4
    4(52)46(47)54)37-57-40(48
    )35-33-31-29-27-25-23-21-
    18-16-14-12-10-8-6-4-2/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-54H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,55,56)/b1
    3-11+,19-17+,24-22-,30-28
    -/t39-,42-,43-,44+,45-,46
    -,47-/m1/s1;
    KRTOMQDUKGRFDJ-TWUHCGEESA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=
    O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]
    (O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C/C=C/C/C
    =C/CCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COP(
    =O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=
    CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC
    =CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@
    H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@
    H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C/C
    /C=C/CCCCC; C1(C(C(C(C(C1O)O)O)O)O)OP(OC
    C(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CC\C=C\CCC
    CC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O    		 Phosphatidylinositol
    36926 T7Y
    CHEMBL1565601
    ZINC000000290981    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-9(
    15)13-10-4-2-5-11(8-10)14
    -7-3-6-12(14)16/h2,4-5,8H
    ,3,6-7H2,1H3,(H,13,15);
    CNXMKORZVSCVGQ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)N2CCCC2=O; N2(c1cccc(c1
    )NC(C)=O)CCCC2=O    		 N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
    36927 T7Z
    CHEMBL2312189
    ZINC000043207877    		 3 C21 H23 N7 O3 S2 InChI=1S/C21H23N7O3S2/c1-
    13-4-5-16(10-17(13)33(29,
    30)28-6-8-31-9-7-28)26-20
    -24-12-15(11-22)18(27-20)
    19-14(2)25-21(23-3)32-19/
    h4-5,10,12H,6-9H2,1-3H3,(
    H,23,25)(H,24,26,27);
    SSEDQERECATUBR-UHFFFAOYSA-N    		 O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c
    (n3)C=4S/C(=N/C)NC=4C)C; CN=C1NC(=C(S1)c
    2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)nc
    c2C#N)C; Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3
    ncc(c(n3)C4=C(NC(=NC)S4)C)C#N    		 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
    36928 T80
    ZINC000015657542    		 2 C29 H58 O7 InChI=1S/C29H58O7/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-29(30)36-28-2
    7-35-26-25-34-24-23-33-22
    -21-32-20-19-31-2/h3-28H2
    ,1-2H3;
    AKUODCGCIHXMIY-UHFFFAOYSA-N    		 O=C(OCCOCCOCCOCCOCCOC)CCCCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC    		 METHYLPENTA(OXYETHYL) HEPTADECANOATE
    36929 T81
    CHEMBL1493596
    ZINC000019633911    		 1 C11 H15 Br N2 O S InChI=1S/C11H15BrN2OS/c1-
    9(15)14-6-4-13(5-7-14)8-1
    0-2-3-11(12)16-10/h2-3H,4
    -8H2,1H3;
    DJIREERJIYHRHW-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Br; CC(=O)N1
    CCN(CC1)Cc2ccc(s2)Br; CC(=O)N1CCN(CC1)Cc
    2sc(Br)cc2    		 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    36930 T82 2 C16 H15 Br Cl N3 O2 InChI=1S/C16H15BrClN3O2/c
    17-14-6-10(4-5-15(14)22)9
    -20-21-16(23)13(8-19)11-2
    -1-3-12(18)7-11/h1-7,9,13
    ,22H,8,19H2,(H,21,23)/b20
    -9+/t13-/m1/s1;
    NCMIGNFSEKGWIC-PCQWDSEFSA-N    		 NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(C
    l)c2; c1cc(cc(c1)Cl)C(CN)C(=O)NN=Cc2ccc(
    c(c2)Br)O; c1cc(cc(c1)Cl)[C@@H](CN)C(=O)
    N/N=C/c2ccc(c(c2)Br)O; NC[C@@H](C(=O)N\N
    =C\c1ccc(O)c(Br)c1)c2cccc(Cl)c2    		 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium;
    (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
    36931 T83
    CHEMBL71851
    ZINC000000057733    		 16 C10 H8 O4 InChI=1S/C10H8O4/c1-13-9-
    4-6-2-3-10(12)14-8(6)5-7(
    9)11/h2-5,11H,1H3;
    RODXRVNMMDRFIK-UHFFFAOYSA-N    		 COc1cc2C=CC(=O)Oc2cc1O; COc1cc2c(cc1O)OC
    (=O)C=C2    		 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
    36932 T84 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-10
    (14)13-5-3-12(4-6-13)8-11
    -2-7-15-9-11/h2,7,9H,3-6,
    8H2,1H3;
    GHWOPOKXTBUQPP-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cscc2; CC(=O)N1CCN(CC
    1)Cc2ccsc2; N1(CCN(CC1)C(C)=O)Cc2ccsc2    		 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one
    36933 T85 1 C16 H11 I N2 O InChI=1S/C16H11IN2O/c17-1
    5-10-14(7-6-13(15)11-20)1
    9-9-8-18-16(19)12-4-2-1-3
    -5-12/h1-11H;
    YTYJHXITLKRCCU-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)I)C=O; Ic1cc
    (ccc1C=O)n2ccnc2c3ccccc3    		 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
    36934 T86
    CHEMBL3797442
    ZINC000653841632    		 4 C15 H12 Cl2 N2 O4 InChI=1S/C15H12Cl2N2O4/c1
    -23-13-5-2-8(14(20)19-22)
    6-12(13)18-15(21)10-4-3-9
    (16)7-11(10)17/h2-7,22H,1
    H3,(H,18,21)(H,19,20);
    DSWXYOCCSDFQSQ-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO;
    COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO    		 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
    36935 T87
    DB04107
    ZINC000006409740    		 3 C29 H31 N7 O3 InChI=1S/C29H31N7O3/c1-3-
    38-26(37)18-39-35-27(22-6
    -4-5-15-32-22)29(13-14-29
    )20-9-12-24-23(16-20)34-2
    5(36(24)2)17-33-21-10-7-1
    9(8-11-21)28(30)31/h4-12,
    15-16,33H,3,13-14,17-18H2
    ,1-2H3,(H3,30,31)/b35-27-;
    RNOYCNIZOAIUSV-LSWMGQQCSA-N    		 [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(
    CC4)/C(=N\OCC(=O)OCC)/c5ccccn5)\N; O=C(O
    CC)CO\N=C(\c1ncccc1)C5(c4ccc2c(nc(n2C)CN
    c3ccc(C(=[N@H])N)cc3)c4)CC5; CCOC(=O)CO\
    N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc
    (cc5)C(N)=N)nc4c3; CCOC(=O)CON=C(c1ccccn
    1)C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)
    nc4c3; [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2
    C)C4(CC4)C(=NOCC(=O)OCC)c5ccccn5)N    		 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
    36936 T88
    CHEMBL521808
    ZINC000038383143    		 4 C22 H30 Cl2 N2 O4 S InChI=1S/C22H30Cl2N2O4S/c
    1-3-4-12-26(13-11-17-5-10
    -21(23)22(24)14-17)15-19(
    27)16-30-20-8-6-18(7-9-20
    )25-31(2,28)29/h5-10,14,1
    9,25,27H,3-4,11-13,15-16H
    2,1-2H3/t19-/m1/s1;
    NHYMWKHINJIWJL-LJQANCHMSA-N    		 CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@H](COc2ccc(
    cc2)NS(=O)(=O)C)O; c1(c(Cl)ccc(c1)CCN(CC
    (COc2ccc(cc2)NS(=O)(C)=O)O)CCCC)Cl; CCCC
    N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=
    O)(=O)C)O; CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@
    @H](O)COc2ccc(N[S](C)(=O)=O)cc2; CCCCN(C
    Cc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C
    )(=O)=O)cc2    		 N-{4-[(2R)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    36937 T89
    ZINC000019780845    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c15-10
    -11-6-8-14(9-7-11)13(16)1
    2-4-2-1-3-5-12/h1-5,11,15
    H,6-10H2;
    RLTIVBMLQJFUOB-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCC(CC2)CO; O=C(c1ccccc
    1)N1CCC(CO)CC1; OCC1CCN(CC1)C(=O)c2ccccc
    2    		 [4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
    36938 T8A 1 C17 H17 N O InChI=1S/C17H17NO/c1-13(1
    9)18-11-15-9-5-6-10-16(15
    )17(12-18)14-7-3-2-4-8-14
    /h2-10,17H,11-12H2,1H3/t1
    7-/m0/s1;
    SORYMMAUHZPBJM-KRWDZBQOSA-N    		 CC(=O)N1Cc2ccccc2C(C1)c3ccccc3; CC(=O)N1
    Cc2ccccc2[C@@H](C1)c3ccccc3; CC(=O)N1C[C
    @@H](c2ccccc2)c3ccccc3C1; c2cc3C(c1ccccc
    1)CN(C(C)=O)Cc3cc2; CC(=O)N1C[CH](c2cccc
    c2)c3ccccc3C1    		 1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
    36939 T8B
    CHEMBL2261578
    ZINC000100078574    		 0 C32 H24 O12 InChI=1S/C32H24O12/c1-41-
    29-24(21(35)13-20(34)18-6
    -4-5-7-19(18)33)17(12-23(
    36)37)10-15-8-14-9-16-11-
    22(31(39)43-3)44-32(40)26
    (16)28(38)25(14)30(42-2)2
    7(15)29/h4-11,13,33-34,38
    H,12H2,1-3H3,(H,36,37)/b2
    0-13-;
    GGEDVBUCHDZLTH-MOSHPQCFSA-N    		 COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(
    /c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(
    =O)OC; O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(
    OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C
    =5)CC(=O)O; COc1c2c(cc3c1c(c(c(c3)CC(=O)
    O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)
    OC(=C5)C(=O)OC; COC(=O)C1=Cc2cc3cc4cc(CC
    (O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC
    )c3c(O)c2C(=O)O1; COC(=O)C1=Cc2cc3cc4cc(
    CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4
    c(OC)c3c(O)c2C(=O)O1    		 Thermorubin;
    {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
    36940 T8D 1 C10 H13 Cl N2 O3 S2 InChI=1S/C10H13ClN2O3S2/c
    1-8(14)12-4-6-13(7-5-12)1
    8(15,16)10-3-2-9(11)17-10
    /h2-3H,4-7H2,1H3;
    LFGOPTUHDODAIB-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2; N1
    (CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O    		 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    36941 T8E 1 C11 H13 N O2 S InChI=1S/C11H13NO2S/c1-7(
    13)9-3-5-10(6-4-9)12-11(1
    4)8(2)15/h3-6,8,15H,1-2H3
    ,(H,12,14)/t8-/m0/s1;
    VSYUBCKJJRAVTH-QMMMGPOBSA-N    		 CC(C(=O)Nc1ccc(cc1)C(=O)C)S; C[C@H](S)C(
    =O)Nc1ccc(cc1)C(C)=O; C[CH](S)C(=O)Nc1cc
    c(cc1)C(C)=O    		 ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
    36942 T8G
    ZINC000584905695    		 1 C18 H27 N O6 S InChI=1S/C18H27NO6S/c1-10
    -15(13(8-20)11(2)21)19-16
    (18(23)24)17(10)26-9-14(2
    2)25-12-6-4-3-5-7-12/h8,1
    0-13,15,17,21H,3-7,9H2,1-
    2H3,(H,23,24)/t10-,11-,13
    -,15-,17-/m1/s1;
    QMGXAXLXTHMRPO-IUSQFIQGSA-N    		 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](
    C)O)C(=O)O)SCC(=O)OC2CCCCC2; C[C@@H](O)[
    C@@H](C=O)[C@@H]1N=C([C@H](SCC(=O)OC2CCC
    CC2)[C@@H]1C)C(O)=O; CC1C(C(=NC1C(C=O)C(
    C)O)C(=O)O)SCC(=O)OC2CCCCC2; C[CH](O)[CH
    ](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH
    ]1C)C(O)=O    		 (2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    36943 T8H 1 C22 H24 N2 O5 InChI=1S/C22H24N2O5/c1-12
    -14(20(27)19-16(25)8-5-9-
    17(19)26)10-11-15-18(12)2
    1(28)24(22(29)23(15)2)13-
    6-3-4-7-13/h10-11,13,25H,
    3-9H2,1-2H3;
    YVNREFSMXACTDF-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)C3CCCC3)C(=O)
    C4=C(CCCC4=O)O; CN1C(=O)N(C2CCCC2)C(=O)c
    3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    36944 T8I 1 C20 H17 F3 N4 O4 InChI=1S/C20H17F3N4O4/c1-
    31-14-10-11(6-8-24-14)7-9
    -25-18(29)15-16(28)19(30)
    27-17(26-15)12-2-4-13(5-3
    -12)20(21,22)23/h2-6,8,10
    ,28H,7,9H2,1H3,(H,25,29)(
    H,26,27,30);
    YIRAQEAGUHKGLT-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccc(
    cc3)C(F)(F)F)ccn1; COc1cc(ccn1)CCNC(=O)C
    2=C(C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)O; CO
    c1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1cc
    c(cc1)C(F)(F)F    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
    36945 T8J
    ZINC000041245459    		 1 C11 H14 N2 O2 S InChI=1S/C11H14N2O2S/c1-9
    (14)12-4-6-13(7-5-12)11(1
    5)10-3-2-8-16-10/h2-3,8H,
    4-7H2,1H3;
    VSORHSQQVYIMDG-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(=O)c2cccs2; CC(=O)N1CC
    N(CC1)C(=O)c2sccc2; N1(CCN(CC1)C(C)=O)C(
    c2cccs2)=O    		 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
    36946 T8K 0 C10 H19 N3 O11 Ru InChI=1S/C10H16N2O5.NO3.3
    H2O.Ru/c1-11-2-3-12(5-11)
    10-9(16)8(15)7(14)6(4-13)
    17-10;2-1(3)4;;;;/h2-3,6-
    10,13-16H,4H2,1H3;;3*1H2;
    /q+1;-1;;;;+4/p-3/t6-,7+,
    8+,9-,10-;;;;;/m1...../s1;
    YHWXYWLAKQRSBE-BYNJHPACSA-K    		 Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C
    2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O; C
    n1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2
    C(C(C(C(O2)CO)O)O)O; Cn1cc[n+]([CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O
    )O[N+]([O-])=O; Cn1cc[n+]([C@@H]2O[C@H](
    CO)[C@H](O)[C@H](O)[C@H]2O)c1[Ru](O)(O)(
    O)O[N+]([O-])=O    		 [1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium;
    (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
    36947 T8L 0 C4 H10 N O5 P S InChI=1S/C4H10NO5PS/c1-2(
    3(5)4(6)7)10-11(8,9)12/h2
    -3H,5H2,1H3,(H,6,7)(H2,8,
    9,12)/t2-,3+/m1/s1;
    LFCYSCKHAHWWSG-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)S; C[C@@
    H](O[P](O)(S)=O)[C@H](N)C(O)=O; CC(C(C(=
    O)O)N)OP(=O)(O)S; C[CH](O[P](O)(S)=O)[CH
    ](N)C(O)=O    		 Thio-phosohothreonine
    36948 T8M 2 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-10
    (14)13-6-4-12(5-7-13)9-11
    -3-2-8-15-11/h2-3,8H,4-7,
    9H2,1H3;
    PEHVQKQLQOREKN-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cccs2; CC(=O)N1CCN(CC
    1)Cc2sccc2; N1(CCN(CC1)C(C)=O)Cc2cccs2    		 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    36949 T8N 1 C7 H8 O6 InChI=1S/C7H8O6/c1-13-6(1
    0)3-4(7(11)12)2-5(8)9/h2H
    ,3H2,1H3,(H,8,9)(H,11,12)
    /b4-2+;
    MRNZYUAGJLJQAM-DUXPYHPUSA-N    		 COC(=O)CC(=CC(O)=O)C(O)=O; COC(=O)CC(=CC
    (=O)O)C(=O)O; COC(=O)C/C(=C\C(=O)O)/C(=O
    )O; COC(=O)C\C(=C/C(O)=O)C(O)=O; O=C(O)/
    C(=C/C(=O)O)CC(=O)OC    		 (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
    36950 T8O
    ZINC000002572376    		 2 C7 H7 F2 N S InChI=1S/C7H7F2NS/c8-7(9)
    11-6-3-1-5(10)2-4-6/h1-4,
    7H,10H2;
    ODJCIHKBMUREOC-UHFFFAOYSA-N    		 c1cc(ccc1N)SC(F)F; Nc1ccc(SC(F)F)cc1; FC
    (F)Sc1ccc(N)cc1    		 4-[(difluoromethyl)sulfanyl]aniline
    36951 T8P
    CHEMBL201837
    ZINC000000355741    		 1 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-11
    (16)14-7-9-15(10-8-14)12-
    3-5-13(17-2)6-4-12/h3-6H,
    7-10H2,1-2H3;
    AVCQLYXAEKNILW-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)OC; COc1ccc(cc
    1)N2CCN(CC2)C(C)=O; N2(CCN(c1ccc(cc1)OC)
    CC2)C(=O)C    		 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
    36952 T8Q 3 C23 H36 N6 O6 InChI=1S/C23H36N6O6/c1-23
    (2,3)35-22(33)28-9-6-14(7
    -10-28)5-4-8-24-19-16-20(
    26-12-25-19)29(13-27-16)2
    1-18(32)17(31)15(11-30)34
    -21/h12-15,17-18,21,30-32
    H,4-11H2,1-3H3,(H,24,25,2
    6)/t15-,17-,18-,21-/m1/s1;
    NYCVBKCHESHFLR-QTQZEZTPSA-N    		 CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    ; CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23
    )[CH]4O[CH](CO)[CH](O)[CH]4O)CC1; CC(C)(
    C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4
    O[C@H](CO)[C@@H](O)[C@H]4O)CC1; CC(C)(C)
    OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)C4C
    (C(C(O4)CO)O)O; CC(C)(C)OC(=O)N1CCC(CC1)
    CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O    		 N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
    36953 T8R 3 C22 H21 N O4 InChI=1S/C22H21NO4/c1-2-3
    -6-9-23-13-16(15-7-4-5-8-
    17(15)23)20-12-19(26)22-1
    8(25)10-14(24)11-21(22)27
    -20/h4-5,7-8,10-13,24-25H
    ,2-3,6,9H2,1H3;
    RZGZFONKKPMOLH-UHFFFAOYSA-N    		 CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4cc
    ccc14; CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(
    cc(cc4O3)O)O    		 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
    36954 T8S 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c1-9(
    2)13(4)12(16)11-5-7-14(8-
    6-11)10(3)15/h9,11H,5-8H2
    ,1-4H3;
    CELKOAKJTFSHIV-UHFFFAOYSA-N    		 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O; N1(CCC(C
    (N(C(C)C)C)=O)CC1)C(=O)C; CC(C)N(C)C(=O)
    C1CCN(CC1)C(=O)C    		 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
    36955 T8T 102 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-10-13-8-7(9(17)14-10)1
    2-3-15(8)6-1-4(16)5(25-6)
    2-24-30(23,31)27-29(21,22
    )26-28(18,19)20/h3-6,16H,
    1-2H2,(H,21,22)(H,23,31)(
    H2,18,19,20)(H3,11,13,14,
    17)/t4-,5+,6+,30+/m0/s1;
    IOCRYHATDKHWPM-KUFCIHQDSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=
    O)(O)O)S)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn(
    [C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3)c2N1; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)
    OP(=O)(O)O)S)O)NC(=NC2=O)N; O=P(O)(O)OP(
    =O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)
    N)CC3O; NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH
    ](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
    )c2N1    		 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
    36956 T8U 1 C24 H21 F N2 O5 InChI=1S/C24H21FN2O5/c1-1
    3-16(22(30)21-18(28)4-3-5
    -19(21)29)10-11-17-20(13)
    23(31)27(24(32)26(17)2)12
    -14-6-8-15(25)9-7-14/h6-1
    1,28H,3-5,12H2,1-2H3;
    HPPMSADUKMIHGS-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc(cc3)F)
    C(=O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccc(F)
    cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4
    =O    		 3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    36957 T8V
    ZINC000003130108    		 1 C7 H7 Cl N2 O InChI=1S/C7H7ClN2O/c1-5(1
    1)10-6-3-2-4-9-7(6)8/h2-4
    H,1H3,(H,10,11);
    KWZIDENWDCKKPW-UHFFFAOYSA-N    		 n1cccc(c1Cl)NC(C)=O; CC(=O)Nc1cccnc1Cl N-(2-chloropyridin-3-yl)acetamide
    36958 T8W 6 C112 H88 O32 S8 InChI=1S/C112H96O32S8/c11
    3-105-81-41-73(33-65-1-17
    -97(18-2-65)145(121,122)1
    23)42-82(105)58-84-44-75(
    35-67-5-21-99(22-6-67)147
    (127,128)129)46-86(107(84
    )115)60-88-48-77(37-69-9-
    25-101(26-10-69)149(133,1
    34)135)50-90(109(88)117)6
    2-92-52-79(39-71-13-29-10
    3(30-14-71)151(139,140)14
    1)54-94(111(92)119)64-96-
    56-80(40-72-15-31-104(32-
    16-72)152(142,143)144)55-
    95(112(96)120)63-93-53-78
    (38-70-11-27-102(28-12-70
    )150(136,137)138)51-91(11
    0(93)118)61-89-49-76(36-6
    8-7-23-100(24-8-68)148(13
    0,131)132)47-87(108(89)11
    6)59-85-45-74(43-83(57-81
    )106(85)114)34-66-3-19-98
    (20-4-66)146(124,125)126/
    h1-32,41-56,113-120H,33-4
    0,57-64H2,(H,121,122,123)
    (H,124,125,126)(H,127,128
    ,129)(H,130,131,132)(H,13
    3,134,135)(H,136,137,138)
    (H,139,140,141)(H,142,143
    ,144)/p-8;
    MTYKCVHEIUYKCZ-UHFFFAOYSA-F    		 c1cc(ccc1Cc2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc
    (cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8cc(
    cc(c8O)Cc9cc(cc(c9O)Cc1cc(cc(c1O)C3)Cc1c
    cc(cc1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O
    )[O-])Cc1ccc(cc1)S(=O)(=O)[O-])Cc1ccc(cc
    1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O)[O-]
    )Cc1ccc(cc1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=
    O)(=O)[O-])O)S(=O)(=O)[O-]; Oc1c2Cc3cc(C
    c4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6cc
    c(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc
    8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%1
    0)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc
    %12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(
    cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16cc
    c(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17cc
    c(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c
    %11O)c9O)c7O)c5O)c3O    		 4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate;
    p-benzyl-sulfonato-calix[8]arene-PEG pseudorotaxane
    36959 T8X 2 C56 H104 O16 S InChI=1S/C56H104O16S/c1-7
    -9-11-13-15-17-19-21-23-2
    4-26-28-30-32-34-41(3)36-
    42(4)37-43(5)38-44(6)54(6
    3)70-51-49(61)46(40-58)68
    -56(71-55-52(72-73(64,65)
    66)50(62)48(60)45(39-57)6
    7-55)53(51)69-47(59)35-33
    -31-29-27-25-22-20-18-16-
    14-12-10-8-2/h38,41-43,45
    -46,48-53,55-58,60-62H,7-
    37,39-40H2,1-6H3,(H,64,65
    ,66)/b44-38+/t41-,42-,43-
    ,45+,46+,48+,49+,50-,51-,
    52+,53+,55+,56+/m0/s1;
    NEVRXHPVRYSQOZ-ZZLYBKFXSA-N    		 CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C=C(C)C(=O
    )OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(
    C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O; O=S(=O
    )(O)OC2C(O)C(O)C(OC2OC1OC(CO)C(O)C(OC(=O
    )/C(=C/C(C)CC(C)CC(C)CCCCCCCCCCCCCCCC)C)
    C1OC(=O)CCCCCCCCCCCCCCC)CO; CCCCCCCCCCCC
    CCCC[CH](C)C[CH](C)C[CH](C)C=C(C)C(=O)O[
    CH]1[CH](O)[CH](CO)O[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O[S](O)(=O)=O)[CH]1OC
    (=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC[C@
    H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@
    H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=
    O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\
    C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@
    H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O
    )CO)O    		 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside;
    2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracosenoyl]-2'-sulfate-alpha-alpha'-D-trehalose
    36960 T8Y
    ZINC000001671491    		 1 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c1-7(1
    1)9-3-5-10(6-4-9)8(2)12/h
    3-6H2,1-2H3;
    NBQBICYRKOTWRR-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(=O)C; N1(CCN(CC1)C(C)=
    O)C(=O)C; CC(=O)N1CCN(CC1)C(C)=O    		 1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
    36961 T8Z 1 C20 H21 N7 InChI=1S/C20H21N7/c1-26-1
    9(12-22-25-26)20-23-16-5-
    4-14(11-17(16)24-20)13-27
    -10-2-3-18(27)15-6-8-21-9
    -7-15/h4-9,11-12,18H,2-3,
    10,13H2,1H3,(H,23,24)/t18
    -/m0/s1;
    IEEIOQSIZMWGTQ-SFHVURJKSA-N    		 Cn1c(cnn1)c2[nH]c3cc(ccc3n2)CN4CCCC4c5cc
    ncc5; Cn1nncc1c2[nH]c3cc(CN4CCC[CH]4c5cc
    ncc5)ccc3n2; Cn1nncc1c2[nH]c3cc(CN4CCC[C
    @H]4c5ccncc5)ccc3n2; Cn1c(cnn1)c2[nH]c3c
    c(ccc3n2)CN4CCC[C@H]4c5ccncc5    		 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole;
    2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole
    36962 T90
    ZINC000001140936    		 1 C20 H21 N3 O2 S InChI=1S/C20H21N3O2S/c1-1
    4(24)17-9-10-19(25-3)18(1
    1-17)13-26-20-22-21-15(2)
    23(20)12-16-7-5-4-6-8-16/
    h4-11H,12-13H2,1-3H3;
    GBQPKTFARABQAW-UHFFFAOYSA-N    		 Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C;
    COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O    		 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
    36963 T91
    ZINC000000201092    		 1 C14 H19 N3 O InChI=1S/C14H19N3O/c1-14(
    2,3)13(18)15-9-8-12-16-10
    -6-4-5-7-11(10)17-12/h4-7
    H,8-9H2,1-3H3,(H,15,18)(H
    ,16,17);
    UNNWFVAPBAIWDQ-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1; n1c(CC
    NC(C(C)(C)C)=O)nc2c1cccc2    		 N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
    36964 T92
    CHEMBL3884569
    ZINC000584905699    		 1 C24 H25 Cl N6 O2 InChI=1S/C24H25ClN6O2/c1-
    3-22(32)33-21-7-5-4-6-20(
    21)28-23-19(25)16-26-24(2
    9-23)27-17-8-10-18(11-9-1
    7)31-14-12-30(2)13-15-31/
    h3-11,16H,1,12-15H2,2H3,(
    H2,26,27,28,29);
    YEUSGXFRXSLYPA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC
    (=O)C=C)n3)cc2; CN1CCN(CC1)c2ccc(cc2)Nc3
    ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl; CN1CCN(C
    C1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@
    H]=C)=O)n4    		 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
    36965 T93 1 C12 H22 N2 O7 P2 InChI=1S/C12H22N2O7P2/c1-
    2-3-4-5-8-21-10-6-7-13-11
    (9-10)14-12(22(15,16)17)2
    3(18,19)20/h6-7,9,12H,2-5
    ,8H2,1H3,(H,13,14)(H2,15,
    16,17)(H2,18,19,20);
    NXVHNJBPVOSZAP-UHFFFAOYSA-N    		 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O;
    CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=
    O)c1    		 [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
    36966 T94
    CHEMBL464853
    ZINC000044404423    		 1 C15 H22 O4 InChI=1S/C15H22O4/c1-2-3-
    4-5-6-7-8-12(16)11-9-13(1
    7)15(19)14(18)10-11/h9-10
    ,17-19H,2-8H2,1H3;
    NVFRHTFJDGAFQS-UHFFFAOYSA-N    		 CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O; O=C(c1cc
    (O)c(O)c(O)c1)CCCCCCCC; CCCCCCCCC(=O)c1c
    c(O)c(O)c(O)c1    		 1-(3,4,5-trihydroxyphenyl)nonan-1-one
    36967 T95
    ZINC000058632335    		 2 C33 H38 N6 O4 InChI=1S/C33H38N6O4/c1-4-
    42-28-10-5-6-11-29(28)43-
    32-27(31(41)36-30-23(2)8-
    7-9-24(30)3)22-34-33(37-3
    2)35-25-12-14-26(15-13-25
    )39-18-16-38(17-19-39)20-
    21-40/h5-15,22,40H,4,16-2
    1H2,1-3H3,(H,36,41)(H,34,
    35,37);
    QFKVGNGFBPPYQL-UHFFFAOYSA-N    		 CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(
    CC4)CCO)C(=O)Nc5c(cccc5C)C; O=C(Nc1c(ccc
    c1C)C)c3c(Oc2ccccc2OCC)nc(nc3)Nc5ccc(N4C
    CN(CCO)CC4)cc5; CCOc1ccccc1Oc2nc(Nc3ccc(
    cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C    		 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
    36968 T96
    CHEMBL259188
    ZINC000005161863    		 3 C17 H20 N6 O4 InChI=1S/C17H20N6O4/c18-1
    0-3-1-9(2-4-10)5-19-15-12
    -16(21-7-20-15)23(8-22-12
    )17-14(26)13(25)11(6-24)2
    7-17/h1-4,7-8,11,13-14,17
    ,24-26H,5-6,18H2,(H,19,20
    ,21)/t11-,13-,14-,17-/m1/
    s1;
    PMUVNAUPWLXPSA-LSCFUAHRSA-N    		 c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]
    ([C@@H]([C@H](O4)CO)O)O)N; Nc1ccc(CNc2nc
    nc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@
    H]4O)cc1; Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC
    (CO)C(O)C1O; Nc1ccc(CNc2ncnc3n(cnc23)[CH
    ]4O[CH](CO)[CH](O)[CH]4O)cc1; c1cc(ccc1C
    Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N    		 N-[(4-aminophenyl)methyl]adenosine
    36969 T97
    CHEMBL494105
    ZINC000040431361    		 4 C22 H30 Cl2 N2 O4 S InChI=1S/C22H30Cl2N2O4S/c
    1-16(2)13-26(11-10-17-4-9
    -21(23)22(24)12-17)14-19(
    27)15-30-20-7-5-18(6-8-20
    )25-31(3,28)29/h4-9,12,16
    ,19,25,27H,10-11,13-15H2,
    1-3H3/t19-/m0/s1;
    ZAAZVMJLSXMDHB-IBGZPJMESA-N    		 CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc
    2)NS(=O)(=O)C)O; c1(Cl)c(Cl)ccc(c1)CCN(C
    C(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C; CC(C
    )CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(
    N[S](C)(=O)=O)cc2; CC(C)CN(CCc1ccc(Cl)c(
    Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2;
    CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2
    ccc(cc2)NS(=O)(=O)C)O    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    36970 T98
    CHEMBL539163
    DB04787
    ZINC000006245719    		 2 C16 H15 N3 O S InChI=1S/C16H15N3OS/c1-16
    (2)12-8-10(4-6-13(12)18-1
    5(21)20-16)14-7-5-11(9-17
    )19(14)3/h4-8H,1-3H3,(H,1
    8,21);
    PYVFWTPEBMRKSR-UHFFFAOYSA-N    		 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N; C
    C1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C; N#
    Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C    		 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE;
    TANAPROGET
    36971 T99 32 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-30(23,31)27-29(21,22
    )26-28(18,19)20/h2-4,6-7,
    10,16-17H,1H2,(H,21,22)(H
    ,23,31)(H2,11,12,13)(H2,1
    8,19,20)/t4-,6-,7-,10-,30
    +/m1/s1;
    ROYJKVPBJVNHCQ-CENJAJHPSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S
    )O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP
    (=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P@@](S)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE
    36972 T9A
    CHEMBL5070897    		 1 C23 H21 Br N2 O2 S InChI=1S/C23H21BrN2O2S/c1
    -13-4-5-18-17(11-13)22(16
    -9-14(2)8-15(3)10-16)26(1
    2-21(27)25-18)23(28)19-6-
    7-20(24)29-19/h4-11,22H,1
    2H2,1-3H3,(H,25,27)/t22-/
    m1/s1;
    NIPTUMFVYBXSMZ-JOCHJYFZSA-N    		 Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1
    )C(=O)c4sc(Br)cc4; Cc1ccc2NC(=O)CN([C@H]
    (c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4; c
    1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2c
    cc(s2)Br)=O; Cc1ccc2c(c1)[C@H](N(CC(=O)N
    2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C; Cc1cc
    c2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4c
    c(cc(c4)C)C    		 (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
    36973 T9B
    ZINC000000476532    		 1 C13 H17 N O3 InChI=1S/C13H17NO3/c1-16-
    11-6-4-10(5-7-11)9-14-13(
    15)12-3-2-8-17-12/h4-7,12
    H,2-3,8-9H2,1H3,(H,14,15)
    /t12-/m0/s1;
    VUHXHMGNBINEHD-LBPRGKRZSA-N    		 COc1ccc(CNC(=O)[CH]2CCCO2)cc1; COc1ccc(c
    c1)CNC(=O)C2CCCO2; COc1ccc(cc1)CNC(=O)[C
    @@H]2CCCO2; COc1ccc(CNC(=O)[C@@H]2CCCO2)
    cc1    		 (2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide;
    (2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
    36974 T9C 3 C26 H19 N3 O6 InChI=1S/C26H19N3O6/c1-13
    -2-6-19-21(8-13)29-25(35)
    26(19,16-11-27-28-12-16)2
    0-10-14(4-7-22(20)30)17-5
    -3-15(23(31)32)9-18(17)24
    (33)34/h2-12,30H,1H3,(H,2
    7,28)(H,29,35)(H,31,32)(H
    ,33,34)/t26-/m1/s1;
    QNQTUANCNUSMBX-AREMUKBSSA-N    		 Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc
    4C(=O)O)C(=O)O)c5c[nH]nc5; Cc1ccc2c(NC(=
    O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(
    O)=O)C(O)=O)c1; Cc1ccc2c(c1)NC(=O)[C@]2(
    c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH
    ]nc5; Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c
    4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1    		 (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid;
    4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
    36975 T9D 3 C18 H17 F3 N4 O2 InChI=1S/C18H17F3N4O2/c19
    -18(20,21)16-15(8-23-24-1
    7(16)26)25-9-11-1-2-14(7-
    12(11)10-25)27-13-3-5-22-
    6-4-13/h1-2,7-10,13,22H,3
    -6H2,(H,24,26);
    DPAMCOKMVSYBNR-UHFFFAOYSA-N    		 c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)
    C(F)(F)F; C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c
    3)OC4CCNCC4)C(F)(F)F; FC(F)(F)C1=C(C=NNC
    1=O)n2cc3ccc(OC4CCNCC4)cc3c2    		 5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
    36976 T9E 0 C4 H9 N O2 Se InChI=1S/C4H9NO2Se/c1-2(8
    )3(5)4(6)7/h2-3,8H,5H2,1H
    3,(H,6,7)/t2-,3+/m1/s1;
    JNJFWLDLBXCFFB-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)[SeH]; C[CH]([SeH
    ])[CH](N)C(O)=O; CC(C(C(=O)O)N)[SeH]; C[
    C@@H]([SeH])[C@H](N)C(O)=O    		 Selenothreonine
    36977 T9F
    ZINC000019280545    		 3 C12 H15 N O InChI=1S/C12H15NO/c1-14-1
    2-4-2-10(3-5-12)11-6-8-13
    -9-7-11/h2-6,13H,7-9H2,1H
    3;
    XWENGDIACIBQQL-UHFFFAOYSA-N    		 COc1ccc(cc1)C1=CCNCC1; COc1ccc(cc1)C2=CC
    NCC2    		 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
    36978 T9G
    ZINC000022142786    		 3 C9 H13 N O InChI=1S/C9H13NO/c1-2-8(1
    0)7-5-3-4-6-9(7)11/h3-6,8
    ,11H,2,10H2,1H3/t8-/m1/s1;
    SJYRIEHMQRIBEN-MRVPVSSYSA-N    		 CC[C@H](c1ccccc1O)N; CC[C@@H](N)c1ccccc1
    O; c1cccc(O)c1C(N)CC; CCC(c1ccccc1O)N; C
    C[CH](N)c1ccccc1O    		 2-[(1R)-1-aminopropyl]phenol
    36979 T9H
    ZINC000098209438    		 2 C31 H29 F N6 O4 S2 InChI=1S/C31H29FN6O4S2/c3
    2-26-19-23(37-13-15-38(16
    -14-37)44(41,42)29-6-3-17
    -43-29)7-8-25(26)30(39)36
    -28(31(40)35-22-9-11-33-1
    2-10-22)18-21-20-34-27-5-
    2-1-4-24(21)27/h1-12,17,1
    9-20,28,34H,13-16,18H2,(H
    ,36,39)(H,33,35,40)/t28-/
    m1/s1;
    NWMLUXULVUDWBD-MUUNZHRXSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc
    3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6
    cccs6; Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3c
    cccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(
    =O)c6sccc6; c1ccc2c(c1)c(c[nH]2)CC(C(=O)
    Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=
    O)(=O)c6cccs6; Fc1cc(ccc1C(=O)N[CH](Cc2c
    [nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[
    S](=O)(=O)c6sccc6; O=S(=O)(N5CCN(c4ccc(C
    (=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F
    )c4)CC5)c6sccc6    		 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
    36980 T9I
    CHEMBL2235600
    ZINC000003780890    		 3 C19 H21 N5 O4 InChI=1S/C19H21N5O4/c25-7
    -13-15(26)16(27)19(28-13)
    24-9-22-14-17(20-8-21-18(
    14)24)23-12-6-5-10-3-1-2-
    4-11(10)12/h1-4,8-9,12-13
    ,15-16,19,25-27H,5-7H2,(H
    ,20,21,23)/t12-,13-,15-,1
    6-,19-/m1/s1;
    FSKMJUWPFLDDRS-BYMDKACISA-N    		 OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O
    )C1O; c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(c
    n4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O;
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]
    4CCc5ccccc45)ncnc23; c1ccc2c(c1)CCC2Nc3c
    4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O; OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]
    4CCc5ccccc45)ncnc23    		 N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
    36981 T9J 2 C14 H15 Br N2 O3 InChI=1S/C14H15BrN2O3/c1-
    10(18)17-13(14(20)16-8-2-
    7-15)9-11-3-5-12(19)6-4-1
    1/h3-6,13,19H,8-9H2,1H3,(
    H,16,20)(H,17,18)/t13-/m0
    /s1;
    NITJFOXRSHCWBE-ZDUSSCGKSA-N    		 N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O; CC
    (=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr; CC(
    =O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr; CC
    (=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr; C
    C(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr    		 Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
    36982 T9K
    ZINC000001425998    		 2 C10 H9 N O3 InChI=1S/C10H9NO3/c1-13-1
    0(12)7-14-9-4-2-8(6-11)3-
    5-9/h2-5H,7H2,1H3;
    MAVSETCJUQQWBN-UHFFFAOYSA-N    		 COC(=O)COc1ccc(cc1)C#N methyl 2-(4-cyanophenoxy)ethanoate;
    methyl 2-(4-cyanophenoxy)acetate
    36983 T9L 1 C5 H12 N2 O4 Ru InChI=1S/C5H8N2.4H2O.Ru/c
    1-6-3-4-7(2)5-6;;;;;/h3-4
    H,1-2H3;4*1H2;/q+1;;;;;+4
    /p-4;
    GBFAIMOOTSOZCZ-UHFFFAOYSA-J    		 Cn1cc[n+](C)c1[Ru](O)(O)(O)O; Cn1cc[n+](
    c1[Ru](O)(O)(O)O)C    		 (1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
    36984 T9M 1 C9 H16 N2 O3 InChI=1S/C9H16N2O3/c1-4-5
    -10-9(14)8(6(2)12)11-7(3)
    13/h4,6,8,12H,1,5H2,2-3H3
    ,(H,10,14)(H,11,13)/t6-,8
    +/m0/s1;
    STYVOOMPCLDYII-POYBYMJQSA-N    		 C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C; C[C
    H](O)[CH](NC(C)=O)C(=O)NCC=C; CC(C(C(=O)
    NCC=C)NC(=O)C)O; N(C(C)=O)C(C(=O)NC\C=C)
    C(C)O; C[C@H]([C@H](C(=O)NCC=C)NC(=O)C)O    		 N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
    36985 T9N
    CHEMBL2312188
    ZINC000095596931    		 3 C16 H14 N6 O S InChI=1S/C16H14N6OS/c1-9-
    14(24-16(18-2)20-9)13-10(
    7-17)8-19-15(22-13)21-11-
    4-3-5-12(23)6-11/h3-6,8,2
    3H,1-2H3,(H,18,20)(H,19,2
    1,22);
    NYRVLHGVDPPWJS-UHFFFAOYSA-N    		 N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC;
    Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C
    #N; CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2
    C#N    		 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    36986 T9O 1 C15 H25 N O2 S InChI=1S/C15H25NO2S/c1-4-
    6-12(16)15-13(17)8-11(9-1
    4(15)18)7-10(3)19-5-2/h10
    -11,16-17H,4-9H2,1-3H3/b1
    6-12+/t10-,11-/m1/s1;
    HITMLPXCKXYULH-XLMABRIASA-N    		 CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O; CCCC(=
    N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O; [H]/N=
    C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)
    O; CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)
    CC1=O    		 (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one
    36987 T9P 1 C9 H15 N3 O3 InChI=1S/C9H15N3O3/c1-3-4
    -11-9(15)7(5-8(10)14)12-6
    (2)13/h3,7H,1,4-5H2,2H3,(
    H2,10,14)(H,11,15)(H,12,1
    3)/t7-/m0/s1;
    SLTSADPWEPQRIY-ZETCQYMHSA-N    		 CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C; N(C(CC
    (N)=O)C(NC\C=C)=O)C(C)=O; CC(=O)N[C@@H](
    CC(=O)N)C(=O)NCC=C; CC(=O)N[CH](CC(N)=O)
    C(=O)NCC=C; CC(=O)NC(CC(=O)N)C(=O)NCC=C    		 N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
    36988 T9Q
    ZINC000000362817    		 5 C10 H13 N O2 InChI=1S/C10H13NO2/c1-13-
    8-10(12)11-7-9-5-3-2-4-6-
    9/h2-6H,7-8H2,1H3,(H,11,1
    2);
    VLAPGEODGZEQPC-UHFFFAOYSA-N    		 COCC(=O)NCc1ccccc1 N-Benzyl-2-methoxyacetamide;
    2-methoxy-~{N}-(phenylmethyl)ethanamide
    36989 T9R
    CHEMBL224024
    ZINC000028638129    		 3 C17 H19 N5 O5 InChI=1S/C17H19N5O5/c23-6
    -11-13(25)14(26)17(27-11)
    22-8-21-12-15(19-7-20-16(
    12)22)18-5-9-1-3-10(24)4-
    2-9/h1-4,7-8,11,13-14,17,
    23-26H,5-6H2,(H,18,19,20)
    /t11-,13-,14-,17-/m1/s1;
    UGVIXKXYLBAZND-LSCFUAHRSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4c
    cc(O)cc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23; c
    1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO
    )O)O)O; c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H
    ]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O; Oc1cc
    c(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O    		 N-[(4-hydroxyphenyl)methyl]adenosine
    36990 T9S
    ZINC000071791758    		 4 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-2-
    14-10(13)12-6-8-3-4-11-5-
    9(8)7-12/h3-5H,2,6-7H2,1H
    3;
    NXDYQBHSITTWJS-UHFFFAOYSA-N    		 CCOC(=O)N1Cc2ccncc2C1; c21CN(Cc1cncc2)C(
    =O)OCC    		 ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
    36991 T9T
    ZINC000169746616    		 3 C18 H15 Sn InChI=1S/3C6H5.Sn.H/c3*1-
    2-4-6-5-3-1;;/h3*1-5H;;;
    NFHRNKANAAGQOH-UHFFFAOYSA-N    		 c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3 triphenylstannanyl
    36992 T9U 1 C5 H10 N2 O2 Ru InChI=1S/C5H9N2.H2O.O.Ru/
    c1-6-3-4-7(2)5-6;;;/h3-5H
    ,1-2H3;1H2;;/q;;;+1/p-1;
    DEXKHQIKGXONQU-UHFFFAOYSA-M    		 CN1C=CN(C1[Ru](=O)O)C; CN1C=CN(C)C1[Ru](
    O)=O    		 (1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
    36993 T9V
    CHEMBL3183230
    ZINC000000142828    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-7(11
    )10-8-3-5-9(12-2)6-4-8/h3
    -6H,1-2H3,(H,10,11);
    XVAIDCNLVLTVFM-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)OC; COc1ccc(NC(C)=O)cc1
    ; c1cc(ccc1OC)NC(=O)C    		 N-(4-methoxyphenyl)acetamide
    36994 T9W 1 C12 H10 N O5 InChI=1S/C12H11NO5/c14-10
    -5-6-11(15)13(10)8-1-3-9(
    4-2-8)18-7-12(16)17/h1-4H
    ,5-7H2,(H,16,17)/p-1;
    DVXARNQLROBEQU-UHFFFAOYSA-M    		 [O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O; c1cc
    (ccc1N2C(=O)CCC2=O)OCC(=O)[O-]    		 2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate;
    2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid
    36995 T9X
    ZINC000070158428    		 1 C9 H15 N3 O InChI=1S/C9H15N3O/c1-6(2)
    9-11-8(12-13-9)7-4-3-5-10
    -7/h6-7,10H,3-5H2,1-2H3/t
    7-/m0/s1;
    WKTDGUSTKNDUEI-ZETCQYMHSA-N    		 CC(C)c1onc(n1)[CH]2CCCN2; CC(C)c1nc(no1)
    [C@@H]2CCCN2; CC(C)c1nc(no1)C1NCCC1; CC(
    C)c1nc(no1)C2CCCN2; CC(C)c1onc(n1)[C@@H]
    2CCCN2    		 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
    36996 T9Y
    CHEMBL1607482
    ZINC000008729928    		 1 C7 H7 F3 N2 O2 InChI=1S/C7H7F3N2O2/c1-2-
    14-6(13)4-3-11-12-5(4)7(8
    ,9)10/h3H,2H2,1H3,(H,11,1
    2);
    VYXIHSAEOXPAEY-UHFFFAOYSA-N    		 CCOC(=O)c1cn[nH]c1C(F)(F)F; c1c(c(C(F)(F
    )F)nn1)C(OCC)=O    		 ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
    36997 T9Z 1 C15 H18 N O2 InChI=1S/C15H17NO2/c17-15
    -13(11-16-7-9-18-10-8-16)
    6-5-12-3-1-2-4-14(12)15/h
    1-6,17H,7-11H2/p+1;
    XJKMEOFFCYJCGT-UHFFFAOYSA-O    		 c1ccc2c(c1)ccc(c2O)C[NH+]3CCOCC3; Oc1c(C
    [NH+]2CCOCC2)ccc3ccccc13    		 2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
    36998 TA0
    DB12859    		 0 Ta InChI=1S/Ta;
    GUVRBAGPIYLISA-UHFFFAOYSA-N    		 [Ta] Tantalum
    36999 TA1
    CHEMBL428647
    DB01229
    ZINC000096006020    		 176 C47 H51 N O14 InChI=1S/C47H51NO14/c1-25
    -31(60-43(56)36(52)35(28-
    16-10-7-11-17-28)48-41(54
    )29-18-12-8-13-19-29)23-4
    7(57)40(61-42(55)30-20-14
    -9-15-21-30)38-45(6,32(51
    )22-33-46(38,24-58-33)62-
    27(3)50)39(53)37(59-26(2)
    49)34(25)44(47,4)5/h7-21,
    31-33,35-38,40,51-52,57H,
    22-24H2,1-6H3,(H,48,54)/t
    31-,32-,33+,35-,36+,37+,3
    8-,40-,45+,46-,47+/m0/s1;
    RCINICONZNJXQF-MZXODVADSA-N    		 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1
    OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC
    (=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C; C
    C(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C
    ]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5
    (O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc
    6)c7ccccc7)C(=C1C5(C)C)C; CC1=C2[C@H](C(
    =O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H
    ]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@
    H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7c
    cccc7)(CO4)OC(=O)C)O)C)OC(=O)C; CC(=O)O[
    C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@
    ]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C
    @]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)
    c6ccccc6)c7ccccc7)C(=C1C5(C)C)C; O=C(c1c
    cccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(
    =O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(
    C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C    		 TAXOL
    37000 TA2
    ZINC000016052173    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(8
    (11)9(12)13)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8+/m0/s1;
    RZARFIRJROUVLM-JGVFFNPUSA-N    		 c1ccc(cc1)[C@@H]([C@H](C(=O)O)O)N; N[C@H
    ]([C@@H](O)C(O)=O)c1ccccc1; c1ccc(cc1)C(
    C(C(=O)O)O)N; N[CH]([CH](O)C(O)=O)c1cccc
    c1; OCC(O)C(N)c1ccccc1    		 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
    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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