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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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