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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
    37201
    TFN
    CHEMBL4589300
    ZINC000034417662    		 1 C24 H33 N5 O5 S InChI=1S/C24H33N5O5S/c1-2
    4(2,3)34-15-20(29-35(32,3
    3)16-18-7-5-4-6-8-18)23(3
    1)28-14-21(30)27-13-17-9-
    11-19(12-10-17)22(25)26/h
    4-12,20,29H,13-16H2,1-3H3
    ,(H3,25,26)(H,27,30)(H,28
    ,31)/t20-/m1/s1;
    NAEBSNBHOZLKPM-HXUWFJFHSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](
    COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N; CC(C)
    (C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC
    (=O)NCc2ccc(cc2)C(N)=N; O=S(=O)(NC(C(=O)
    NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C
    )Cc2ccccc2; CC(C)(C)OC[C@@H](N[S](=O)(=O
    )Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=
    N; CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C
    (=N)N)NS(=O)(=O)Cc2ccccc2    		 N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
    37202
    TFO
    CHEMBL483
    DB14126
    ZINC000001543475    		 1 C9 H14 N5 O4 P InChI=1S/C9H14N5O4P/c1-6(
    18-5-19(15,16)17)2-14-4-1
    3-7-8(10)11-3-12-9(7)14/h
    3-4,6H,2,5H2,1H3,(H2,10,1
    1,12)(H2,15,16,17)/t6-/m1
    /s1;
    SGOIRFVFHAKUTI-ZCFIWIBFSA-N    		 C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O; O=P(
    O)(O)COC(C)Cn1c2ncnc(c2nc1)N; CC(Cn1cnc2
    c1ncnc2N)OCP(=O)(O)O; C[C@H](Cn1cnc2c(N)
    ncnc12)OC[P](O)(O)=O; C[CH](Cn1cnc2c(N)n
    cnc12)OC[P](O)(O)=O    		 [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID;
    TENOFOVIR
    37203
    TFP
    CHEMBL422
    DB00831
    ZINC000019418959    		 113 C21 H24 F3 N3 S InChI=1S/C21H24F3N3S/c1-2
    5-11-13-26(14-12-25)9-4-1
    0-27-17-5-2-3-6-19(17)28-
    20-8-7-16(15-18(20)27)21(
    22,23)24/h2-3,5-8,15H,4,9
    -14H2,1H3;
    ZEWQUBUPAILYHI-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)
    (F)F; CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(
    F)(F)F)CC1; FC(F)(F)c2cc1N(c3c(Sc1cc2)cc
    cc3)CCCN4CCN(C)CC4    		 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE
    37204
    TFQ
    DB08617
    ZINC000024981830    		 1 C11 H12 F3 N O2 InChI=1S/C11H12F3NO2/c12-
    11(13,14)6-8-3-1-7(2-4-8)
    5-9(15)10(16)17/h1-4,9H,5
    -6,15H2,(H,16,17)/t9-/m0/
    s1;
    VXIZYDKGLBPCAQ-VIFPVBQESA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)CC(F)(F)F; N[C
    H](Cc1ccc(CC(F)(F)F)cc1)C(O)=O; c1cc(ccc
    1CC(C(=O)O)N)CC(F)(F)F; N[C@@H](Cc1ccc(C
    C(F)(F)F)cc1)C(O)=O; FC(F)(F)Cc1ccc(cc1)
    CC(C(=O)O)N    		 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE
    37205
    TFR
    ZINC000095920560    		 4 C11 H19 F3 N2 O4 InChI=1S/C11H19F3N2O4/c1-
    6(9(18)11(12,13)14)16-8(1
    7)5-3-2-4-7(15)10(19)20/h
    6-7,9,18H,2-5,15H2,1H3,(H
    ,16,17)(H,19,20)/t6-,7-,9
    +/m1/s1;
    GCYIIHHJPYOBBJ-BHNWBGBOSA-N    		 FC(F)(F)C(O)C(NC(=O)CCCCC(C(=O)O)N)C; C[
    CH](NC(=O)CCCC[CH](N)C(O)=O)[CH](O)C(F)(
    F)F; C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[
    C@H](O)C(F)(F)F; CC(C(C(F)(F)F)O)NC(=O)C
    CCCC(C(=O)O)N; C[C@H]([C@@H](C(F)(F)F)O)
    NC(=O)CCCC[C@H](C(=O)O)N    		 (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid
    37206
    TFS
    CHEMBL1236265
    ZINC000011027584    		 2 C H F3 O3 S InChI=1S/CHF3O3S/c2-1(3,4
    )8(5,6)7/h(H,5,6,7);
    ITMCEJHCFYSIIV-UHFFFAOYSA-N    		 O[S](=O)(=O)C(F)(F)F; C(F)(F)(F)S(=O)(=O
    )O; FC(F)(F)S(=O)(=O)O    		 trifluoromethanesulfonic acid
    37207
    TFT
    ZINC000058632808    		 0 C9 H13 N2 O8 P InChI=1S/C9H13N2O8P/c1-4-
    2-11(9(14)10-7(4)13)8-6(1
    2)5(3-18-8)19-20(15,16)17
    /h2,5-6,8,12H,3H2,1H3,(H,
    10,13,14)(H2,15,16,17)/t5
    -,6+,8+/m0/s1;
    DXLJIGGNYCUWOF-SHYZEUOFSA-N    		 CC1=CN([CH]2OC[CH](O[P](O)(O)=O)[CH]2O)C
    (=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C(C(CO2)O
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@
    @H]([C@H](CO2)OP(=O)(O)O)O; CC1=CN([C@@H
    ]2OC[C@H](O[P](O)(O)=O)[C@H]2O)C(=O)NC1=
    O; O=C1NC(=O)N(C=C1C)C2OCC(OP(=O)(O)O)C2
    O    		 (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE
    37208
    TFU    		 6 C7 H14 O4 Se InChI=1S/C7H14O4Se/c1-3-4
    (8)5(9)6(10)7(11-3)12-2/h
    3-10H,1-2H3/t3-,4+,5+,6-,
    7+/m0/s1;
    VHTNTJQSKJZERS-CXNFULCWSA-N    		 C[Se][CH]1O[CH](C)[CH](O)[CH](O)[CH]1O;
    C[Se][C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[
    C@@H]1O; CC1C(C(C(C(O1)[Se]C)O)O)O; C[C@
    H]1[C@H]([C@H]([C@@H]([C@H](O1)[Se]C)O)O
    )O    		 methyl 1-seleno-beta-L-fucopyranoside;
    (2S,3S,4R,5S,6R)-2-methyl-6-methylselanyl-oxane-3,4,5-triol;
    methyl 6-deoxy-1-seleno-beta-L-galactopyranoside;
    methyl 1-seleno-beta-L-fucoside;
    methyl 1-seleno-L-fucoside;
    methyl 1-seleno-fucoside
    37209
    TFV
    CHEMBL2375628    		 1 C18 H16 Cl F3 N6 InChI=1S/C18H16ClF3N6/c1-
    11-15(19)17(28-16(27-11)1
    3-4-2-3-7-23-13)25-9-8-24
    -14-6-5-12(10-26-14)18(20
    ,21)22/h2-7,10H,8-9H2,1H3
    ,(H,24,26)(H,25,27,28);
    RKRMHCLBTVBYAU-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3n
    cccc3; Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c
    1Cl)c3ccccn3; Cc1c(c(nc(n1)c2ccccn2)NCCN
    c3ccc(cn3)C(F)(F)F)Cl    		 N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
    37210
    TFW
    ZINC000198677908    		 0 C11 H9 F3 N2 O2 InChI=1S/C11H9F3N2O2/c12-
    6-2-5-4(1-7(15)11(17)18)3
    -16-10(5)9(14)8(6)13/h2-3
    ,7,16H,1,15H2,(H,17,18)/t
    7-/m0/s1;
    HXKYSCPIZTWTQH-ZETCQYMHSA-N    		 c1c2c(c[nH]c2c(c(c1F)F)F)C[C@@H](C(=O)O)
    N; N[C@@H](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(
    O)=O; c1c2c(c[nH]c2c(c(c1F)F)F)CC(C(=O)O
    )N; N[CH](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(O
    )=O    		 5,6,7-trifluoro-tryptophan;
    (2S)-2-azanyl-3-[5,6,7-tris(fluoranyl)-1H-indol-3-yl]propanoic acid
    37211
    TFX
    CHEMBL57267
    ZINC000003861628    		 32 C17 H19 N2 S InChI=1S/C17H19N2S/c1-12-
    5-10-15-16(11-12)20-17(19
    (15)4)13-6-8-14(9-7-13)18
    (2)3/h5-11H,1-4H3/q+1;
    FXEKRIDRIFBJOR-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C; Cc1
    ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C; s2c1
    cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C    		 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium;
    Thioflavin T
    37212
    TFY
    CHEMBL2407822
    ZINC000096273216    		 1 C30 H48 N4 O3 InChI=1S/C30H48N4O3/c1-20
    (8-6-15-29(3,4)37)25-12-1
    3-26-22(9-7-16-30(25,26)5
    )10-11-23-18-27(35)24(28(
    36)21(23)2)14-17-34-19-31
    -32-33-34/h10-11,19-20,24
    -28,35-37H,2,6-9,12-18H2,
    1,3-5H3/b22-10+,23-11-/t2
    0-,24+,25-,26+,27-,28-,30
    -/m1/s1;
    JNEGSYOGGVGOIX-YVUZACRZSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(
    C(C3=C)O)CCn4cnnn4)O)C; n1nnn(c1)CCC4C(O
    )CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CC
    C23)\C(=C)C4O; C[CH](CCCC(C)(C)O)[CH]1CC
    [CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4
    cnnn4)[CH](O)C3=C; C[C@H](CCCC(C)(C)O)[C
    @H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H
    ](O)[C@H](CCn4cnnn4)[C@H](O)C3=C; C[C@H]
    (CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/
    C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)C
    Cn4cnnn4)O)C
    37213
    TFZ
    CHEMBL1615252
    ZINC000002168844    		 2 C14 H10 F3 N O InChI=1S/C14H10F3NO/c15-1
    4(16,17)12-9-5-4-8-11(12)
    13(19)18-10-6-2-1-3-7-10/
    h1-9H,(H,18,19);
    ZKPGLQPSAPAFAP-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1C(=O)Nc2ccccc2; c1ccc(cc
    1)NC(=O)c2ccccc2C(F)(F)F    		 N-phenyl-2-(trifluoromethyl)benzamide
    37214
    TG    		 0 C9 H11 N5 O7 P InChI=1S/C9H11N5O7P/c10-9
    -12-6-4(7(16)13-9)11-2-14
    (6)8-5(15)3(1-20-8)21-22(
    17,18)19/h2-3,5,8,15H,1H2
    ,(H,17,18,19)(H3,10,12,13
    ,16)/t3-,5+,8+/m0/s1;
    RGZPMPBDCRFFGY-OTEWCHCRSA-N    		 c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H
    ](O[P](O)(=O)=O)[C@H]3O; c1nc2c(n1[C@H]3
    [C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O
    )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P
    ](O)(=O)=O)[CH]3O    		 2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one
    37215
    TG0
    CHEMBL3260851
    ZINC000098209448    		 4 C24 H26 N4 O3 S InChI=1S/C24H26N4O3S/c1-1
    4-19(4-3-5-20(14)25)24(31
    )28-12-18(29)10-21(28)23(
    30)26-11-16-6-8-17(9-7-16
    )22-15(2)27-13-32-22/h3-9
    ,13,18,21,29H,10-12,25H2,
    1-2H3,(H,26,30)/t18-,21+/
    m1/s1;
    AFUSGLDYQSDIEU-NQIIRXRSSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)c4cccc(N)c4C)cc2; Cc1c(cccc1N)C(=O)N2C
    C(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O; O=C(
    c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3sc
    nc3C)cc4; Cc1c(cccc1N)C(=O)N2C[C@@H](C[C
    @H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O; Cc1nc
    sc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O
    )c4cccc(N)c4C)cc2    		 (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
    37216
    TG1
    CHEMBL96926
    ZINC000008195655    		 18 C34 H50 O12 InChI=1S/C34H50O12/c1-9-1
    2-13-14-15-17-24(37)43-28
    -26-25(20(5)27(28)44-30(3
    8)19(4)11-3)29-34(41,33(8
    ,40)31(39)45-29)22(42-23(
    36)16-10-2)18-32(26,7)46-
    21(6)35/h11,22,26-29,40-4
    1H,9-10,12-18H2,1-8H3/b19
    -11-/t22-,26+,27-,28-,29-
    ,32-,33+,34+/m0/s1;
    IXFPJGBNCFXKPI-FSIHEZPISA-N    		 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(
    =O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(
    C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
    ; O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)C(OC(=O)
    CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C
    3(O)C)C)C; CCCCCCCC(=O)O[C@@H]1[C@@H](OC
    (=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)
    (O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H
    ]12)OC(=O)CCC)C; CCCCCCCC(=O)O[CH]1[CH](
    OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[
    C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)
    CCC)C; CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=
    CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(
    C(=O)O3)(C)O)O    		 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OX Y]-2-OXO-4-(1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER;
    THAPSIGARGIN
    37217
    TG2    		 3 C18 H17 N O4 InChI=1S/C18H17NO4/c20-17
    (21)16-10-15(11-19-16)23-
    18(22)14-8-6-13(7-9-14)12
    -4-2-1-3-5-12/h1-9,15-16,
    19H,10-11H2,(H,20,21)/t15
    -,16-/m1/s1;
    GCIZCIZLSHSWDS-HZPDHXFCSA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)
    O; OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)
    c3ccccc3; OC(=O)[C@H]1C[C@H](CN1)OC(=O)c
    2ccc(cc2)c3ccccc3    		 4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
    37218
    TG3    		 6 C33 H52 N4 O8 InChI=1S/C33H52N4O8/c1-8-
    43-27(38)15-14-25(19-24-1
    6-17-34-29(24)39)35-30(40
    )26(18-21(2)3)36-31(41)28
    (22(4)45-33(5,6)7)37-32(4
    2)44-20-23-12-10-9-11-13-
    23/h9-13,21-22,24-26,28H,
    8,14-20H2,1-7H3,(H,34,39)
    (H,35,40)(H,36,41)(H,37,4
    2)/t22-,24+,25-,26+,28+/m
    1/s1;
    GENYQFMDDNZIRG-UCWBBBRQSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)
    C)NC(=O)OCc2ccccc2; CCOC(=O)CCC(CC1CCNC1
    =O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C)
    NC(=O)OCc2ccccc2; CCOC(=O)CC[CH](C[CH]1C
    CNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=
    O)OCc2ccccc2)[CH](C)OC(C)(C)C; CCOC(=O)C
    C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)
    C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C
    )OC(C)(C)C    		 ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
    37219
    TG4    		 1 C14 H23 N3 O3 S InChI=1S/C14H23N3O3S/c1-2
    -3-9-16-11-14(18)17-10-8-
    12-4-6-13(7-5-12)21(15,19
    )20/h4-7,16H,2-3,8-11H2,1
    H3,(H,17,18)(H2,15,19,20);
    IQOGKBSHXIOYJQ-UHFFFAOYSA-N    		 CCCCNCC(=O)NCCc1ccc(cc1)S(=O)(=O)N; CCCC
    NCC(=O)NCCc1ccc(cc1)[S](N)(=O)=O    		 2-(butylamino)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide
    37220
    TG5
    ZINC000003426963    		 1 C12 H19 N3 O3 S InChI=1S/C12H19N3O3S/c1-2
    -3-8-14-9-12(16)15-10-4-6
    -11(7-5-10)19(13,17)18/h4
    -7,14H,2-3,8-9H2,1H3,(H,1
    5,16)(H2,13,17,18);
    RSJVJFMYAFZYGN-UHFFFAOYSA-N    		 CCCCNCC(=O)Nc1ccc(cc1)[S](N)(=O)=O; CCCC
    NCC(=O)Nc1ccc(cc1)S(=O)(=O)N    		 2-(butylamino)-~{N}-(4-sulfamoylphenyl)ethanamide
    37221
    TG6
    DB04277
    ZINC000085550138    		 5 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-3(
    8)5(10)6(11)4(9)2-15-16(1
    2,13)14/h4-7,9-11H,1-2H2,
    (H2,12,13,14)/t4-,5-,6+/m
    1/s1;
    GSXOAOHZAIYLCY-PBXRRBTRSA-N    		 OCC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=
    O; O=P(OCC(O)C(O)C(O)C(=O)CO)(O)O; OCC(=
    O)[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(O)=
    O; C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O; C([
    C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(
    O)O    		 6-O-phosphono-D-tagatose
    37222
    TG7    		 2 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c25-2
    0(26)15-10-9-14(12-16(15)
    21(27)28)22-19-18(13-6-2-
    1-3-7-13)23-17-8-4-5-11-2
    4(17)19/h1-12,22H,(H,25,2
    6)(H,27,28);
    RSBAGHOCQVUFFP-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C(
    O)=O; c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)=
    O)cc2)c4ccccc4; c1ccc(cc1)c2c(n3ccccc3n2
    )Nc4ccc(c(c4)C(=O)O)C(=O)O    		 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
    37223
    TG8
    CHEMBL399755    		 2 C18 H22 N6 O11 P2 InChI=1S/C18H22N6O11P2/c1
    -20-10-5-3-2-4-9(10)18(26
    )34-14-11(6-32-37(30,31)3
    5-36(27,28)29)33-17(13(14
    )25)24-8-23-12-15(19)21-7
    -22-16(12)24/h2-5,7-8,11,
    13-14,17,20,25H,6H2,1H3,(
    H,30,31)(H2,19,21,22)(H2,
    27,28,29)/t11-,13-,14-,17
    -/m1/s1;
    ANMCUTJZONROBG-LSCFUAHRSA-N    		 CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2C
    O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
    ; CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncn
    c4N)COP(=O)(O)OP(=O)(O)O; CNc1ccccc1C(=O
    )O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3n
    cnc4N)COP(=O)(O)OP(=O)(O)O; CNc1ccccc1C(
    =O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](
    O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
    37224
    TG9    		 1 C17 H21 N3 S InChI=1S/C17H21N3S/c18-16
    (19)15-11-14(12-7-3-1-4-8
    -12)17(21-15)20-13-9-5-2-
    6-10-13/h1,3-4,7-8,11,13,
    20H,2,5-6,9-10H2,(H3,18,1
    9);
    LKLBQIAVDGFJNW-UHFFFAOYSA-N    		 NC(=N)c1sc(NC2CCCCC2)c(c1)c3ccccc3; [H]/
    N=C(/c1cc(c(s1)NC2CCCCC2)c3ccccc3)\N; c1
    ccc(cc1)c2cc(sc2NC3CCCCC3)C(=N)N    		 5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide
    37225
    TGA
    ZINC000044169189    		 2 C8 H16 O6 S InChI=1S/C8H16O6S/c9-3-4-
    5(10)6(11)7(12)8(14-4)13-
    1-2-15/h4-12,15H,1-3H2/t4
    -,5+,6+,7-,8-/m1/s1;
    HUYFGRHVKQZODJ-DWOUCZDBSA-N    		 C(CS)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)
    CO)O)O)O; OC[CH]1O[CH](OCCS)[CH](O)[CH](
    O)[CH]1O; C(CS)OC1C(C(C(C(O1)CO)O)O)O; O
    C[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@
    H]1O    		 2-sulfanylethyl beta-D-galactopyranoside;
    METHANETHIOSULFONYL-GALACTOSIDE;
    2-sulfanylethyl beta-D-galactoside;
    2-sulfanylethyl D-galactoside;
    2-sulfanylethyl galactoside
    37226
    TGB    		 2 C18 H23 N6 O13 P3 S InChI=1S/C18H23N6O13P3S/c
    1-20-10-5-3-2-4-9(10)18(2
    6)35-14-11(6-33-38(27,28)
    36-39(29,30)37-40(31,32)4
    1)34-17(13(14)25)24-8-23-
    12-15(19)21-7-22-16(12)24
    /h2-5,7-8,11,13-14,17,20,
    25H,6H2,1H3,(H,27,28)(H,2
    9,30)(H2,19,21,22)(H2,31,
    32,41)/t11-,13-,14-,17-/m
    1/s1;
    MAHRZZRRCDZDJN-LSCFUAHRSA-N    		 CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@
    H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)S; CNc1ccccc1C(=O)O[CH]2[CH](O)[
    CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)
    (S)=O)n3cnc4c(N)ncnc34; CNc1ccccc1C(=O)O
    [C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc
    34; CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3n
    cnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S    		 [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
    37227
    TGC
    ZINC000197367232    		 1 C25 H40 N7 O19 P3 S2 InChI=1S/C25H40N7O19P3S2/
    c1-25(2,20(38)23(39)28-4-
    3-14(33)27-5-6-56-16(36)9
    -55-8-15(34)35)10-48-54(4
    5,46)51-53(43,44)47-7-13-
    19(50-52(40,41)42)18(37)2
    4(49-13)32-12-31-17-21(26
    )29-11-30-22(17)32/h11-13
    ,18-20,24,37-38H,3-10H2,1
    -2H3,(H,27,33)(H,28,39)(H
    ,34,35)(H,43,44)(H,45,46)
    (H2,26,29,30)(H2,40,41,42
    )/t13-,18-,19-,20+,24-/m1
    /s1;
    GKSSRSUPHZUOQO-ITIYDSSPSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CSCC(=O)O)O; CC(C)(CO[P@](=O)(
    O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)CSCC(=O)O)O; CC(C)(
    CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS
    CC(O)=O; O=C(O)CSCC(=O)SCCNC(=O)CCNC(=O)
    C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO
    [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH]
    (O)C(=O)NCCC(=O)NCCSC(=O)CSCC(O)=O    		 3-thiaglutaryl-CoA;
    (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
    37228
    TGD
    CHEMBL4535505    		 1 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h4-7,9-1
    1H,2H2,1H3/t4-,5-,6+/m1/s
    1;
    IXDZFGATLNCIOI-PBXRRBTRSA-N    		 CC(=O)[CH](O)[CH](O)[CH](O)CO; CC(=O)C(C
    (C(CO)O)O)O; CC(=O)C(O)C(O)C(CO)O; CC(=O
    )[C@@H](O)[C@@H](O)[C@H](O)CO; CC(=O)[C@
    H]([C@H]([C@@H](CO)O)O)O    		 1-deoxy-D-tagatose
    37229
    TGE
    CHEMBL551052
    ZINC000043025379    		 1 C24 H32 N6 O4 InChI=1S/C24H32N6O4/c1-3-
    11-33-14-10-30-21-15-19(1
    8-4-5-22(32-2)27-16-18)26
    -17-20(21)28-23(24(30)31)
    25-6-7-29-8-12-34-13-9-29
    /h4-5,15-17H,3,6-14H2,1-2
    H3,(H,25,28);
    OFRWMWHKNKWEHT-UHFFFAOYSA-N    		 CCCOCCN1c2cc(ncc2N=C(C1=O)NCCN3CCOCC3)c4
    ccc(nc4)OC; O=C2N(c3cc(ncc3N=C2NCCN1CCOC
    C1)c4ccc(OC)nc4)CCOCCC; CCCOCCN1C(=O)C(=
    Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4    		 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
    37230
    TGF
    CHEMBL1236268
    DB02067
    ZINC000055398661    		 4 C30 H37 N9 O13 InChI=1S/C30H37N9O13/c31-
    30-37-24-23(26(46)38-30)3
    9(13-40)16(12-33-24)11-32
    -15-3-1-14(2-4-15)25(45)3
    6-19(29(51)52)6-9-21(42)3
    4-17(27(47)48)5-8-20(41)3
    5-18(28(49)50)7-10-22(43)
    44/h1-4,13,16-19,32H,5-12
    H2,(H,34,42)(H,35,41)(H,3
    6,45)(H,43,44)(H,47,48)(H
    ,49,50)(H,51,52)(H4,31,33
    ,37,38,46)/t16-,17-,18-,1
    9-/m0/s1;
    ZLOMJLIQXBKNHU-VJANTYMQSA-N    		 NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[
    CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C
    (O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1; NC1=NC2
    =C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H]
    (CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)
    C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1; O=C(O)
    C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=
    O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)
    C=O)CCC(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)NC
    (CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
    )NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N; c1cc(cc
    c1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C
    @@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC[C@
    H]2CNC3=C(N2C=O)C(=O)NC(=N3)N    		 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAM INO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID;
    TRIGLU-5-FORMYL-TETRAHYDROFOLATE
    37231
    TGG
    ZINC000013451235    		 5 C14 H21 N3 O10 S InChI=1S/C14H21N3O10S/c15
    -6(13(24)25)1-2-9(18)17-7
    (12(23)16-4-11(21)22)5-28
    -8(14(26)27)3-10(19)20/h6
    -8H,1-5,15H2,(H,16,23)(H,
    17,18)(H,19,20)(H,21,22)(
    H,24,25)(H,26,27)/t6-,7-,
    8+/m0/s1;
    PWCIUOASSAHGHI-BIIVOSGPSA-N    		 C(CC(=O)N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C
    (=O)NCC(=O)O)[C@@H](C(=O)O)N; O=C(O)C(SC
    C(NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)CC(=O
    )O; C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)N
    CC(=O)O)C(C(=O)O)N; N[CH](CCC(=O)N[CH](C
    S[CH](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=
    O; N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)=
    O)C(O)=O)C(=O)NCC(O)=O)C(O)=O    		 GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE
    37232
    TGH    		 0 C13 H15 N3 O6 InChI=1S/C13H15N3O6/c14-7
    (12(19)20)3-5-4-15-9-6(5)
    1-2-8(10(9)17)16-11(18)13
    (21)22/h1-2,4,7,11,15-18H
    ,3,14H2,(H,19,20)(H,21,22
    )/t7-,11-/m0/s1;
    MBJXCQRMERAPOO-CPCISQLKSA-N    		 NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O;
    N[CH](Cc1c[nH]c2c(O)c(N[CH](O)C(O)=O)ccc
    12)C(O)=O; c1cc(c(c2c1c(c[nH]2)CC(C(=O)O
    )N)O)NC(C(=O)O)O; N[C@@H](Cc1c[nH]c2c(O)
    c(N[C@@H](O)C(O)=O)ccc12)C(O)=O; c1cc(c(
    c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)N[C@H](C
    (=O)O)O    		 6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
    37233
    TGI
    CHEMBL1027
    DB00906
    ZINC000003831531    		 4 C20 H25 N O2 S2 InChI=1S/C20H25NO2S2/c1-1
    4-7-11-24-18(14)17(19-15(
    2)8-12-25-19)6-4-10-21-9-
    3-5-16(13-21)20(22)23/h6-
    8,11-12,16H,3-5,9-10,13H2
    ,1-2H3,(H,22,23)/t16-/m1/
    s1;
    PBJUNZJWGZTSKL-MRXNPFEDSA-N    		 Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)
    C; Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3
    sccc3C; Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O)
    \c1sccc1C; Cc1ccsc1C(=CCCN2CCC[CH](C2)C(
    O)=O)c3sccc3C; Cc1ccsc1C(=CCCN2CCC[C@H](
    C2)C(=O)O)c3c(ccs3)C    		 Tiagabine;
    (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid;
    Gabitril
    37234
    TGJ
    CHEMBL4435392    		 3 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h4-7,9-1
    1H,2H2,1H3/t4-,5-,6+/m0/s
    1;
    IXDZFGATLNCIOI-HCWXCVPCSA-N    		 CC(=O)[CH](O)[CH](O)[CH](O)CO; CC(C(C(O)
    C(CO)O)O)=O; CC(=O)C(C(C(CO)O)O)O; CC(=O
    )[C@H](O)[C@H](O)[C@@H](O)CO; CC(=O)[C@@
    H]([C@@H]([C@H](CO)O)O)O    		 1-deoxy-L-tagatose
    37235
    TGK    		 23 C6 H12 O5 InChI=1S/C6H12O5/c1-6(10)
    5(9)4(8)3(7)2-11-6/h3-5,7
    -10H,2H2,1H3/t3-,4+,5+,6-
    /m0/s1;
    YLWWLYACYNLGLT-KCDKBNATSA-N    		 C[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1(C(C(C
    (CO1)O)O)O)(C)O; CC1(C(C(C(CO1)O)O)O)O;
    C[C@]1([C@@H]([C@@H]([C@H](CO1)O)O)O)O;
    C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O    		 1-deoxy-beta-L-tagatopyranose;
    1-deoxy-beta-L-tagatose;
    1-deoxy-L-tagatose;
    1-deoxy-tagatose
    37236
    TGL
    ZINC000085545202    		 3 C57 H110 O6 InChI=1S/C57H110O6/c1-4-7
    -10-13-16-19-22-25-28-31-
    34-37-40-43-46-49-55(58)6
    1-52-54(63-57(60)51-48-45
    -42-39-36-33-30-27-24-21-
    18-15-12-9-6-3)53-62-56(5
    9)50-47-44-41-38-35-32-29
    -26-23-20-17-14-11-8-5-2/
    h54H,4-53H2,1-3H3;
    DCXXMTOCNZCJGO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC
    CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC; O=C(
    OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC
    CCCCCCCCCCCC)CCCCCCCCCCCCCCCCC    		 TRISTEAROYLGLYCEROL;
    TRIACYLGLYCEROL
    37237
    TGM    		 2 C21 H15 N3 O5 InChI=1S/C21H15N3O5/c25-1
    6-6-2-1-5-14(16)18-19(24-
    10-4-3-7-17(24)23-18)22-1
    2-8-9-13(20(26)27)15(11-1
    2)21(28)29/h1-11,22,25H,(
    H,26,27)(H,28,29);
    CJHAGMMEDJVYBA-UHFFFAOYSA-N    		 c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)
    c4c(cccc4)O; c1ccc(c(c1)c2c(n3ccccc3n2)N
    c4ccc(c(c4)C(=O)O)C(=O)O)O; OC(=O)c1ccc(
    Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O    		 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
    37238
    TGN
    DB08618
    ZINC000016051773    		 2 C16 H22 N O5 P InChI=1S/C16H22NO5P/c1-17
    -11-8-9-13(17)15(16(18)21
    -2)14(10-11)22-23(19,20)1
    2-6-4-3-5-7-12/h3-7,11,13
    -15H,8-10H2,1-2H3,(H,19,2
    0)/t11-,13+,14-,15+/m0/s1;
    WJTKWTJTOSZMKO-PMOUVXMZSA-N    		 CN1C2CCC1C(C(C2)OP(=O)(c3ccccc3)O)C(=O)O
    C; C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O
    [P@](=O)(c3ccccc3)O)C(=O)OC; COC(=O)[CH]
    1[CH](C[CH]2CC[CH]1N2C)O[P](O)(=O)c3cccc
    c3; O=C(OC)C3C1N(C)C(CC1)CC3OP(=O)(O)c2c
    cccc2; COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H
    ]1N2C)O[P@](O)(=O)c3ccccc3    		 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
    37239
    TGP    		 0 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -10-13-8-7(9(17)14-10)12-
    3-15(8)6-1-4(16)5(21-6)2-
    23-22(18,19)20/h3-6,16H,1
    -2H2,(H2,18,19,20)(H3,11,
    13,14,17)/t4-,5+,6+/m0/s1;
    AHOKECUHLPOZOT-KVQBGUIXSA-N    		 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CSP(=O)(
    O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3C[CH](O)[CH](CS[P](O)(O)=O)O3; c1nc
    2c(n1C3CC(C(O3)CSP(=O)(O)O)O)N=C(NC2=O)N
    ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C
    @@H](CS[P](O)(O)=O)O3; O=P(O)(O)SCC3OC(n
    2cnc1c2N=C(N)NC1=O)CC3O    		 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID
    37240
    TGQ
    ZINC000013508844    		 2 C20 H25 N7 O6 InChI=1S/C20H25N7O6/c1-27
    (9-11-8-22-16-15(23-11)18
    (31)26-20(21)25-16)12-4-2
    -10(3-5-12)17(30)24-13(19
    (32)33)6-7-14(28)29/h2-5,
    11,13,23H,6-9H2,1H3,(H,24
    ,30)(H,28,29)(H,32,33)(H4
    ,21,22,25,26,31)/t11-,13+
    /m1/s1;
    ZHKQAQKGVKBJPP-YPMHNXCESA-N    		 CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(c
    c3)C(=O)N[CH](CCC(O)=O)C(O)=O; CN(C[C@H]
    1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)
    N[C@@H](CCC(O)=O)C(O)=O; CN(C[C@H]1CNC2=
    C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; CN(CC1CNC2=C(N1)C(=O)
    N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O
    )O    		 (2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
    37241
    TGR
    ZINC000584905769    		 4 C6 H12 O5 InChI=1S/C6H12O5/c1-3(7)6
    (10)5(9)4(8)2-11-6/h3-5,7
    -10H,2H2,1H3/t3-,4+,5-,6-
    /m0/s1;
    ZCEUQVBSRPIKHS-FSIIMWSLSA-N    		 C[C@H](O)[C@]1(O)OC[C@@H](O)[C@@H]1O; C[
    C@@H]([C@]1([C@H]([C@@H](CO1)O)O)O)O; C[
    CH](O)[C]1(O)OC[CH](O)[CH]1O; CC(C1(OCC(
    C1O)O)O)O; CC(C1(C(C(CO1)O)O)O)O    		 1-deoxy-alpha-D-xylo-hex-3-ulofuranose;
    1-deoxy 3-keto D-galactitol(Furanose form);
    1-deoxy-alpha-D-xylo-hex-3-ulose;
    1-deoxy-D-xylo-hex-3-ulose;
    1-deoxy-xylo-hex-3-ulose
    37242
    TGS    		 10 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h3-4,6-9
    ,11H,2H2,1H3/t3-,4+,6-/m0
    /s1;
    UCLAXLMTPFNPGE-RPDRRWSUSA-N    		 C[C@@H](C(=O)[C@H]([C@@H](CO)O)O)O; CC(O
    )C(C(C(CO)O)O)=O; C[CH](O)C(=O)[CH](O)[C
    H](O)CO; C[C@H](O)C(=O)[C@@H](O)[C@H](O)
    CO; CC(C(=O)C(C(CO)O)O)O    		 1-deoxy-D-xylo-hex-3-ulose;
    1-deoxy 3-keto-D-galactitol
    37243
    TGT
    DB04788
    ZINC000012504512    		 4 C11 H17 N2 O11 P S InChI=1S/C11H17N2O11PS/c1
    -3(14)22-5-4(12)6(24-25(1
    9,20)21)10(9(16)17)2-26-1
    1(18,8(13)15)7(5)23-10/h4
    -7,18H,2,12H2,1H3,(H2,13,
    15)(H,16,17)(H2,19,20,21)
    /t4-,5+,6+,7+,10+,11+/m0/
    s1;
    UVAAUIDYGIWLMB-HGNFPZBQSA-N    		 CC(=O)O[CH]1[CH](N)[CH](O[P](O)(O)=O)[C]
    2(CS[C](O)([CH]1O2)C(N)=O)C(O)=O; CC(=O)
    O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@]
    2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O; CC(
    =O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@
    @H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N; O=
    C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(
    O)O)C(=O)O; CC(=O)OC1C(C(C2(CSC(C1O2)(C(
    =O)N)O)C(=O)O)OP(=O)(O)O)N    		 TAGETITOXIN;
    (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY LIC ACID
    37244
    TGU    		 0 C18 H26 O19 InChI=1S/C18H26O19/c19-1-
    2(20)10(13(26)27)36-17(6(
    1)24)35-9-4(22)7(25)18(37
    -12(9)15(30)31)34-8-3(21)
    5(23)16(32)33-11(8)14(28)
    29/h1-12,16-25,32H,(H,26,
    27)(H,28,29)(H,30,31)/t1-
    ,2+,3+,4+,5+,6+,7+,8+,9+,
    10-,11-,12-,16-,17+,18-/m
    0/s1;
    LCLHHZYHLXDRQG-ZZHDOSMQSA-N    		 O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H
    ](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3
    O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)
    [C@H]1O)C(O)=O; C1(C(C(OC(C1O)OC2C(C(C(O
    C2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(
    =O)O)O)O; O[CH]1O[CH]([CH](O[CH]2O[CH]([
    CH](O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O
    )=O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C
    (O)=O; [C@@H]1([C@H]([C@H](O[C@H]([C@@H]
    1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(
    =O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3
    C(=O)O)O)O)O)O)O)C(=O)O)O)O; C1(C(C(C(C(
    C(=O)O)O1)OC2C(C(C(C(C(O)=O)O2)OC3C(C(C(
    C(C(O)=O)O3)O)O)O)O)O)O)O)O    		 TRIGALACTURONIC ACID
    37245
    TGV    		 2 C20 H14 N4 O4 InChI=1S/C20H14N4O4/c25-1
    9(26)14-7-6-13(10-15(14)2
    0(27)28)22-18-17(12-4-2-1
    -3-5-12)23-16-11-21-8-9-2
    4(16)18/h1-11,22H,(H,25,2
    6)(H,27,28);
    DQITWSHGMZMNEP-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=
    O)O)C(=O)O; OC(=O)c1ccc(Nc2n3ccncc3nc2c4
    ccccc4)cc1C(O)=O; c2(c(n1ccncc1n2)Nc3cc(
    C(O)=O)c(C(O)=O)cc3)c4ccccc4    		 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
    37246
    TGW
    ZINC000013566713    		 2 C14 H11 Cl2 N3 O InChI=1S/C14H11Cl2N3O/c1-
    19-12-10(3-2-6-17-12)14(2
    0)18-13(19)9-5-4-8(15)7-1
    1(9)16/h2-7,13H,1H3,(H,18
    ,20)/t13-/m1/s1;
    REZFMSXTMURZKT-CYBMUJFWSA-N    		 CN1c2c(cccn2)C(=O)NC1c3ccc(cc3Cl)Cl; CN1
    [C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl; C
    N1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl;
    CN1[CH](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl    		 (2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
    37247
    TGX
    CHEMBL4591406
    ZINC000000058275    		 1 C9 H9 N O S InChI=1S/C9H9NOS/c1-6-2-3
    -7-8(4-6)12-5-9(11)10-7/h
    2-4H,5H2,1H3,(H,10,11);
    ODJQMWDFNLNCTM-UHFFFAOYSA-N    		 O=C1Nc2c(SC1)cc(cc2)C; Cc1ccc2c(c1)SCC(=
    O)N2; Cc1ccc2NC(=O)CSc2c1    		 7-methyl-2H-1,4-benzothiazin-3(4H)-one
    37248
    TGY    		 1 C6 H12 O5 InChI=1S/C6H12O5/c1-6(10)
    5(9)4(8)3(7)2-11-6/h3-5,7
    -10H,2H2,1H3/t3-,4+,5+,6+
    /m1/s1;
    YLWWLYACYNLGLT-VANKVMQKSA-N    		 C[C@]1([C@H]([C@H]([C@@H](CO1)O)O)O)O; C
    [C]1(O)OC[CH](O)[CH](O)[CH]1O; CC1(C(C(C
    (CO1)O)O)O)O; C[C@]1(O)OC[C@@H](O)[C@H](
    O)[C@@H]1O; C1(O)C(O)C(C(O)(C)OC1)O    		 1-deoxy-alpha-D-tagatopyranose;
    1-deoxy-alpha-D-tagatose;
    1-deoxy-D-tagatose;
    1-deoxy-tagatose
    37249
    TGZ
    ZINC000584905765    		 2 C20 H26 F N3 O9 S InChI=1S/C20H26FN3O9S/c21
    -9-3-1-2-8(4-9)10-5-24(23
    -22-10)13-14(27)11(6-25)3
    2-19(16(13)29)34-20-18(31
    )17(30)15(28)12(7-26)33-2
    0/h1-5,11-20,25-31H,6-7H2
    /t11-,12-,13+,14+,15+,16-
    ,17+,18-,19+,20+/m1/s1;
    PZQVUALSHLQTOK-UYIOFKAJSA-N    		 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](
    O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C
    @H](O)[C@@H](O)[C@H]1O; c1cc(cc(c1)F)c2c
    n(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)
    S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)
    O)O)CO)O; OC[CH]1O[CH](S[CH]2O[CH](CO)[C
    H](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[C
    H](O)[CH](O)[CH]1O; c1cc(cc(c1)F)c2cn(nn
    2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO
    )O    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
    37250
    TH    		 0 Th InChI=1S/Th/q+4;
    YMURPAJPLBCAQW-UHFFFAOYSA-N    		 [Th+4] THORIUM ION
    37251
    TH0
    ZINC000039247121    		 3 C6 H6 O2 S InChI=1S/C6H6O2S/c7-4-1-2
    -6(9)5(8)3-4/h1-3,7-9H;
    XFTQIEMOLHJTFV-UHFFFAOYSA-N    		 Oc1ccc(S)c(O)c1; c1cc(c(cc1O)O)S 4-MERCAPTOBENZENE-1,3-DIOL
    37252
    TH1
    DB03250
    ZINC000038378861    		 1 C14 H17 N O5 S InChI=1S/C14H17NO5S/c1-6-
    2-3-9-7(4-6)15-14(21-9)13
    -12(19)11(18)10(17)8(5-16
    )20-13/h2-4,8,10-13,16-19
    H,5H2,1H3/t8-,10-,11+,12-
    ,13-/m1/s1;
    WGJFWQVWYRZPEP-KABOQKQYSA-N    		 Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O;
    Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C
    @@H]([C@H](O3)CO)O)O)O; Cc1ccc2sc(nc2c1)
    [C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3
    O; Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)
    [CH](O)[CH]3O; n1c3cc(ccc3sc1C2OC(CO)C(O
    )C(O)C2O)C    		 (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol;
    2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE;
    2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE
    37253
    TH2
    DB08619
    ZINC000004025723    		 14 C23 H32 O5 InChI=1S/C23H32O5/c1-22-1
    1-9-15(24)13-14(22)3-4-16
    -17-5-6-19(23(17,2)12-10-
    18(16)22)28-21(27)8-7-20(
    25)26/h13,16-19H,3-12H2,1
    -2H3,(H,25,26)/t16-,17-,1
    8-,19-,22-,23-/m0/s1;
    CJQNBXFUHQZFOE-VYAQIDIUSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(
    =O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C; C[C@]1
    2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@
    @H]1CC[C@@H]2OC(=O)CCC(O)=O; O=C(O)CCC(=
    O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)
    C; CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C
    C(=O)CCC34C; C[C]12CC[CH]3[CH](CCC4=CC(=
    O)CC[C]34C)[CH]1CC[CH]2OC(=O)CCC(O)=O    		 TESTOSTERONE HEMISUCCINATE;
    4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
    37254
    TH3    		 1 C37 H64 N7 O17 P3 S InChI=1S/C37H64N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-28(46)65-21-
    20-39-27(45)18-19-40-35(4
    9)32(48)37(2,3)23-58-64(5
    5,56)61-63(53,54)57-22-26
    -31(60-62(50,51)52)30(47)
    36(59-26)44-25-43-29-33(3
    8)41-24-42-34(29)44/h16-1
    7,24-26,30-32,36,47-48H,4
    -15,18-23H2,1-3H3,(H,39,4
    5)(H,40,49)(H,53,54)(H,55
    ,56)(H2,38,41,42)(H2,50,5
    1,52)/b17-16+;
    JUPAQFRKPHPXLD-WUKNDPDISA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC; CCCCCCCC
    CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCC=C
    C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC=CC(=O
    )SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)O; CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=
    O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23    		 TRANS DELTA2 PALMITENOYL-COENZYMEA
    37255
    TH4
    CHEMBL451432
    DB08620
    ZINC000013828082    		 27 C10 H9 Cl N4 S InChI=1S/C10H9ClN4S/c11-9
    -2-1-8(5-13-9)6-15-3-4-16
    -10(15)14-7-12/h1-2,5H,3-
    4,6H2/b14-10-;
    HOKKPVIRMVDYPB-UVTDQMKNSA-N    		 c1cc(ncc1CN2CCSC2=NC#N)Cl; Clc1ncc(cc1)C
    N2C(=N\C#N)\SCC2; c1cc(ncc1CN\2CCS/C2=N\
    C#N)Cl; Clc1ccc(CN2CCSC2=NC#N)cn1    		 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
    37256
    TH5
    ZINC000002556509    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-3(11
    -4(2)8)5(7)6(9)10/h3,5H,7
    H2,1-2H3,(H,9,10)/t3-,5+/
    m1/s1;
    GOVSRIMJZNIFHS-WUJLRWPWSA-N    		 C[C@H]([C@@H](C(=O)O)N)OC(=O)C; C[CH](OC
    (C)=O)[CH](N)C(O)=O; C[C@@H](OC(C)=O)[C@
    H](N)C(O)=O; O=C(OC(C(N)C(=O)O)C)C; CC(C
    (C(=O)O)N)OC(=O)C    		 O-acetyl-L-threonine
    37257
    TH6
    ZINC000001530328    		 0 C4 H9 N O4 InChI=1S/C4H9NO4/c5-3(4(8
    )9)2(7)1-6/h2-3,6-7H,1,5H
    2,(H,8,9)/t2-,3+/m1/s1;
    JBNUARFQOCGDRK-GBXIJSLDSA-N    		 O=C(O)C(N)C(O)CO; N[CH]([CH](O)CO)C(O)=O
    ; C([C@H]([C@@H](C(=O)O)N)O)O; N[C@@H]([
    C@H](O)CO)C(O)=O; C(C(C(C(=O)O)N)O)O    		 4-HYDROXY-L-THREONINE
    37258
    TH7
    ZINC000058638400    		 1 C6 H6 O3 S InChI=1S/C6H6O3S/c7-4-1-2
    -6(10-9)5(8)3-4/h1-3,7-9H;
    LJXFZIAMAZBGDO-UHFFFAOYSA-N    		 OSc1ccc(O)cc1O; c1cc(c(cc1O)O)SO 2,4-dihydroxybenzenesulfenic acid;
    4-HYDROXYSULFANYLBENZENE-1,3-DIOL
    37259
    TH8
    CHEMBL1236282
    DB08621
    ZINC000000538440    		 4 C12 H15 Cl2 N O5 S InChI=1S/C12H15Cl2NO5S/c1
    -21(19,20)8-4-2-7(3-5-8)1
    0(17)9(6-16)15-12(18)11(1
    3)14/h2-5,9-11,16-17H,6H2
    ,1H3,(H,15,18)/t9-,10-/m1
    /s1;
    OTVAEFIXJLOWRX-NXEZZACHSA-N    		 C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC(
    =O)C(Cl)Cl; ClC(Cl)C(=O)NC(C(O)c1ccc(cc1
    )S(=O)(=O)C)CO; C[S](=O)(=O)c1ccc(cc1)[C
    @@H](O)[C@@H](CO)NC(=O)C(Cl)Cl; CS(=O)(=
    O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O; CS(=
    O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(
    Cl)Cl)O    		 THIAMPHENICOL
    37260
    TH9
    CHEMBL2063255
    ZINC000101516187    		 1 C19 H27 N O5 InChI=1S/C19H27NO5/c1-2-3
    -4-5-12-25-16-10-6-8-15(1
    3-16)9-7-11-20-18(22)14-1
    7(21)19(23)24/h6,8,10,13-
    14,21H,2-5,7,9,11-12H2,1H
    3,(H,20,22)(H,23,24)/b17-
    14-;
    LTXZSLKTHFHDTP-VKAVYKQESA-N    		 CCCCCCOc1cccc(c1)CCCNC(=O)/C=C(/C(=O)O)\
    O; O=C(O)C(\O)=C\C(=O)NCCCc1cc(OCCCCCC)c
    cc1; CCCCCCOc1cccc(c1)CCCNC(=O)C=C(C(=O)
    O)O; CCCCCCOc1cccc(CCCNC(=O)C=C(O)C(O)=O
    )c1; CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O)
    =O)c1    		 (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid;
    BPH-1063
    37261
    THA
    CHEMBL95
    DB00382
    ZINC000019014866    		 15 C13 H14 N2 InChI=1S/C13H14N2/c14-13-
    9-5-1-3-7-11(9)15-12-8-4-
    2-6-10(12)13/h1,3,5,7H,2,
    4,6,8H2,(H2,14,15);
    YLJREFDVOIBQDA-UHFFFAOYSA-N    		 Nc1c2CCCCc2nc3ccccc13; c1ccc2c(c1)c(c3c(
    n2)CCCC3)N; n1c3c(c(c2c1cccc2)N)CCCC3    		 TACRINE
    37262
    THB    		 0 C9 H15 N5 O3 InChI=1/C9H15N5O3/c1-3(15
    )6(16)4-2-11-7-5(12-4)8(1
    7)14-9(10)13-7/h3-4,6,12,
    15-16H,2H2,1H3,(H4,10,11,
    13,14,17)/t3-,4+,6-/m0/s1
    /f/h11,14H,10H2;
    FNKQXYHWGSIFBK-OAVKMHILDB    		 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C; CC(C(
    C1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@@H]([
    C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O;
    C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)N
    C(=N2)N; C[CH](O)[CH](O)[CH]1CNC2=C(N1)C
    (=O)NC(=N2)N    		 TETRAHYDROBIOPTERIN;
    5,6,7,8-TETRAHYDROBIOPTERIN
    37263
    THC
    ZINC000004760162    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-3(8)
    5(6(10)11)7-4(2)9/h3,5,8H
    ,1-2H3,(H,7,9)(H,10,11)/t
    3-,5+/m1/s1;
    PEDXUVCGOLSNLQ-WUJLRWPWSA-N    		 O=C(O)C(NC(=O)C)C(O)C; C[C@H]([C@@H](C(=
    O)O)NC(=O)C)O; CC(C(C(=O)O)NC(=O)C)O; C[
    C@@H](O)[C@H](NC(C)=O)C(O)=O; C[CH](O)[C
    H](NC(C)=O)C(O)=O    		 N-METHYLCARBONYLTHREONINE
    37264
    THD
    ZINC000103558024    		 17 C14 H22 N4 O9 P2 S InChI=1S/C14H22N4O9P2S/c1
    -8-12(3-4-26-29(24,25)27-
    28(21,22)23)30-14(11(20)7
    -19)18(8)6-10-5-16-9(2)17
    -13(10)15/h5,19-20H,3-4,6
    -7H2,1-2H3,(H,24,25)(H2,1
    5,16,17)(H2,21,22,23)/b14
    -11+;
    LXZUEFPJZTWGEL-SDNWHVSQSA-N    		 O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C
    =1C)Cc2cnc(nc2N)C; Cc1ncc(CN2C(=C(CCO[P]
    (O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1;
    Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=
    O)(O)OP(=O)(O)O)C; Cc1ncc(c(n1)N)CN\2C(=
    C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)
    O)C; Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](
    O)(O)=O)SC\2=C(/O)CO)C)c(N)n1    		 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE;
    ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
    37265
    THE    		 1 C4 H7 O5 InChI=1S/C4H8O5/c5-1-2(6)
    3(7)4(8)9/h2-3,5-7H,1H2,(
    H,8,9)/p-1/t2-,3+/m1/s1;
    JPIJQSOTBSSVTP-GBXIJSLDSA-M    		 C(C(C(C(=O)[O-])O)O)O; OC[C@@H](O)[C@H](
    O)C([O-])=O; C([C@H]([C@@H](C(=O)[O-])O)
    O)O; OC[CH](O)[CH](O)C([O-])=O; [O-]C(=O
    )C(O)C(O)CO    		 THREONATE ION
    37266
    THF
    DB02800
    ZINC000012502643    		 9 C20 H23 N7 O7 InChI=1S/C20H23N7O7/c21-2
    0-25-16-15(18(32)26-20)27
    (9-28)12(8-23-16)7-22-11-
    3-1-10(2-4-11)17(31)24-13
    (19(33)34)5-6-14(29)30/h1
    -4,8,12-13,22,28H,5-7,9H2
    ,(H,24,31)(H,29,30)(H,33,
    34)(H3,21,25,26,32)/t12-,
    13-/m0/s1;
    IIEPLRAFVCMHQF-STQMWFEESA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N; NC
    1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=
    O)N[C@@H](CCC(O)=O)C(O)=O)N2CO; c1cc(ccc
    1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2C
    O)C(=O)N=C(N3)N; O=C(O)C(NC(=O)c1ccc(cc1
    )NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O;
    NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C
    (=O)N[CH](CCC(O)=O)C(O)=O)N2CO    		 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
    37267
    THG
    DB02031
    ZINC000004228237    		 45 C19 H23 N7 O6 InChI=1S/C19H23N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,11-
    12,21,23H,5-8H2,(H,24,29)
    (H,27,28)(H,31,32)(H4,20,
    22,25,26,30)/t11-,12-/m0/
    s1;
    MSTNYGQPCMXVAQ-RYUDHWBXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=C
    (N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C
    (O)=O)CN2)C(=O)N1; c1cc(ccc1C(=O)NC(CCC(
    =O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N;
    O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC
    (=NC=2NC3)N)CCC(=O)O; NC1=NC2=C(N[C@@H](
    CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
    )CN2)C(=O)N1    		 (6S)-5,6,7,8-TETRAHYDROFOLATE
    37268
    THH
    CHEMBL1231574
    DB11256
    ZINC000002005305    		 24 C20 H25 N7 O6 InChI=1S/C20H25N7O6/c1-27
    -12(9-23-16-15(27)18(31)2
    6-20(21)25-16)8-22-11-4-2
    -10(3-5-11)17(30)24-13(19
    (32)33)6-7-14(28)29/h2-5,
    12-13,22H,6-9H2,1H3,(H,24
    ,30)(H,28,29)(H,32,33)(H4
    ,21,23,25,26,31)/t12-,13-
    /m0/s1;
    ZNOVTXRBGFNYRX-STQMWFEESA-N    		 CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)CNc3nc(N)nc(O)c13; CN1[C@@H](CNc2
    ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc
    3nc(N)nc(O)c13; O=C(O)C(NC(=O)c1ccc(cc1)
    NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O; CN1c
    2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC
    (=O)O)C(=O)O; CN1c2c(nc(nc2O)N)NC[C@@H]1
    CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O    		 N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID;
    5-METHYLTETRAHYDROFOLATE
    37269
    THI
    CHEMBL310070
    ZINC000002020188    		 0 C16 H13 N O S InChI=1S/C16H13NOS/c18-15
    -13-8-4-5-9-14(13)16(17(1
    5)10-11-19-16)12-6-2-1-3-
    7-12/h1-9H,10-11H2/t16-/m
    0/s1;
    CTGFADZNCCTVMP-INIZCTEOSA-N    		 O=C1N2CCS[C]2(c3ccccc3)c4ccccc14; c1ccc(
    cc1)C23c4ccccc4C(=O)N2CCS3; c1ccc(cc1)[C
    @]23c4ccccc4C(=O)N2CCS3; O=C1N2CCS[C@@]2
    (c3ccccc3)c4ccccc14; O=C2c1c(cccc1)C3(SC
    CN23)c4ccccc4    		 THIAZOLO-3-PHENYLISOINDOL-1-ONE
    37270
    THJ    		 25 O3 S2 InChI=1S/H2O3S2/c1-5(2,3)
    4/h(H2,1,2,3,4)/p-2;
    DHCDFWKWKRSZHF-UHFFFAOYSA-L    		 [O-][S]([S-])(=O)=O; [O-]S(=O)(=O)[S-];
    [O-]S([S-])(=O)=O    		 THIOSULFATE
    37271
    THK
    DB08622    		 6 C23 H27 Cl F N O S2 InChI=1S/C23H27ClFNOS2/c2
    4-20-6-2-18(3-7-20)22(27)
    11-14-26(15-12-22)13-1-10
    -23(28-16-17-29-23)19-4-8
    -21(25)9-5-19/h2-9,27H,1,
    10-17H2;
    KVDKNVPAAQKHKD-UHFFFAOYSA-N    		 c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc
    4)Cl)O)F; Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3
    (SCCS3)c4ccc(F)cc4; OC1(CCN(CCCC2(SCCS2)
    c3ccc(F)cc3)CC1)c4ccc(Cl)cc4    		 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
    37272
    THL    		 0 C19 H23 N7 O6 InChI=1S/C19H23N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,11-
    12,21,23H,5-8H2,(H,24,29)
    (H,27,28)(H,31,32)(H4,20,
    22,25,26,30)/t11-,12-/m0/
    s1;
    MSTNYGQPCMXVAQ-RYUDHWBXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2CNC3=C(N2)C(=O)N=C(N3)N; NC1=NC(=O
    )C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](C
    CC(O)=O)C(O)=O)N2)N1; O=C(O)C(NC(=O)c1cc
    c(cc1)NCC3NC2=C(NC(=NC2=O)N)NC3)CCC(=O)O
    ; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C
    NC3=C(N2)C(=O)N=C(N3)N; NC1=NC(=O)C2=C(N
    C[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(
    O)=O)N2)N1    		 N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID;
    TETRAHYDROFOLIC ACID;
    TETRAHYDROFOLATE;
    5,6,7,8-TETRAHYDROFOLIC ACID
    37273
    THM
    CHEMBL52609
    DB04485
    ZINC000000025672    		 61 C10 H14 N2 O5 InChI=1S/C10H14N2O5/c1-5-
    3-12(10(16)11-9(5)15)8-2-
    6(14)7(4-13)17-8/h3,6-8,1
    3-14H,2,4H2,1H3,(H,11,15,
    16)/t6-,7+,8+/m0/s1;
    IQFYYKKMVGJFEH-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O; CC1=CN
    ([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O; O=C
    1NC(=O)N(C=C1C)C2OC(C(O)C2)CO; CC1=CN([C
    @H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C
    O)O    		 THYMIDINE;
    DEOXYTHYMIDINE;
    2'-DEOXYTHYMIDINE
    37274
    THN
    DB08623
    ZINC000006293333    		 1 C14 H14 N2 O5 S2 InChI=1S/C14H14N2O5S2/c1-
    7-6-23-12(16-10(7)13(18)1
    9)11(14(20)21)15-9(17)5-8
    -3-2-4-22-8/h2-4,10-11H,1
    ,5-6H2,(H,15,17)(H,18,19)
    (H,20,21)/t10-,11-/m0/s1;
    VBBNCGUNWSPHOY-QWRGUYRKSA-N    		 C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2ccc
    s2; OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C
    (O)=O)C(=C)CS2; OC(=O)[C@@H](NC(=O)Cc1sc
    cc1)C2=N[C@H](C(O)=O)C(=C)CS2; O=C(O)C(N
    C(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O; C=
    C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2
    cccs2    		 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    HYDROLYZED CEPHALOTHIN
    37275
    THO
    DB01724
    ZINC000002436826    		 0 C4 H11 N O2 InChI=1S/C4H11NO2/c1-3(7)
    4(5)2-6/h3-4,6-7H,2,5H2,1
    H3/t3-,4-/m1/s1;
    MUVQIIBPDFTEKM-QWWZWVQMSA-N    		 CC(C(CO)N)O; C[CH](O)[CH](N)CO; OCC(N)C(
    O)C; C[C@H]([C@@H](CO)N)O; C[C@@H](O)[C@
    H](N)CO    		 REDUCED THREONINE
    37276
    THP
    CHEMBL1235491
    DB04205
    ZINC000011422512    		 223 C10 H16 N2 O11 P2 InChI=1S/C10H16N2O11P2/c1
    -5-3-12(10(14)11-9(5)13)8
    -2-6(23-25(18,19)20)7(22-
    8)4-21-24(15,16)17/h3,6-8
    H,2,4H2,1H3,(H,11,13,14)(
    H2,15,16,17)(H2,18,19,20)
    /t6-,7+,8+/m0/s1;
    CSNCBOPUCJOHLS-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P
    ](O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C
    1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O; CC1
    =CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(
    =O)(O)O; CC1=CN([C@H]2C[C@H](O[P](O)(O)=
    O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C
    OP(=O)(O)O)OP(=O)(O)O    		 THYMIDINE-3',5'-DIPHOSPHATE
    37277
    THQ    		 0 C6 H10 N O4 P S InChI=1/C6H10NO4PS/c1-5-6
    (13-4-7-5)2-3-11-12(8,9)1
    0/h4H,2-3H2,1H3,(H2,8,9,1
    0)/f/h8-9H;
    OCYMERZCMYJQQO-DEPUQRHOCA    		 Cc1c(scn1)CCOP(=O)(O)O; O=P(OCCc1scnc1C)
    (O)O; Cc1ncsc1CCO[P](O)(O)=O    		 PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER
    37278
    THR
    CHEMBL291747
    DB00156
    ZINC000000895103    		 159 C4 H9 N O3 InChI=1S/C4H9NO3/c1-2(6)3
    (5)4(7)8/h2-3,6H,5H2,1H3,
    (H,7,8)/t2-,3+/m1/s1;
    AYFVYJQAPQTCCC-GBXIJSLDSA-N    		 O=C(O)C(N)C(O)C; CC(C(C(=O)O)N)O; C[CH](
    O)[CH](N)C(O)=O; C[C@@H](O)[C@H](N)C(O)=
    O; C[C@H]([C@@H](C(=O)O)N)O    		 THREONINE
    37279
    THS
    DB02980    		 1 C10 H15 N2 O6 P S2 InChI=1S/C10H15N2O6PS2/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(18-8)4-17-19(16
    ,20)21/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,15)(H2,16,20,
    21)/t6-,7+,8+/m0/s1;
    KMPXQZWMYQHTNT-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(S)S)O; CC1=CN([C@H]2C[C@H](O)[C
    @@H](CO[P](S)(S)=O)O2)C(=O)NC1=O; CC1=CN
    ([CH]2C[CH](O)[CH](CO[P](S)(S)=O)O2)C(=O
    )NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(
    =O)(S)S)O; O=P(S)(S)OCC2OC(N1C(=O)NC(=O)
    C(=C1)C)CC2O    		 THYMIDINE-5'-(DITHIO)PHOSPHATE
    37280
    THT
    DB02990
    ZINC000014880555    		 4 C20 H39 N O2 S InChI=1S/C20H39NO2S/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)24-18-17-21
    -19(2)22/h3-18H2,1-2H3,(H
    ,21,22);
    GDVZALUOXPTSHD-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C; O=C(SCCN
    C(=O)C)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC
    (=O)SCCNC(C)=O    		 TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER;
    C16-FATTY-ACYL-SUBSTRATE-MIMIC
    37281
    THU
    DB03562    		 11 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c12-4-
    6-5(13)3-8(16-6)11-2-1-7(
    14)10-9(11)15/h5-6,8,12-1
    3H,1-4H2,(H,10,14,15)/t5-
    ,6+,8?/m0/s1;
    XMJRLEURHMTTRX-FWHJPCMOSA-N    		 C1CN(C(=O)NC1=O)C2C[C@@H]([C@H](O2)CO)O;
    OC[C@H]1O[C@H](C[C@@H]1O)N2CCC(=O)NC2=O
    ; OC[CH]1O[CH](C[CH]1O)N2CCC(=O)NC2=O; C
    1CN(C(=O)NC1=O)C2CC(C(O2)CO)O; O=C1N(CCC
    (=O)N1)C2OC(C(O)C2)CO    		 TETRAHYDRODEOXYURIDINE
    37282
    THV
    ZINC000058660856    		 5 C16 H26 N4 O8 P2 S InChI=1S/C16H26N4O8P2S/c1
    -9(2)14(21)16-20(8-12-7-1
    8-11(4)19-15(12)17)10(3)1
    3(31-16)5-6-27-30(25,26)2
    8-29(22,23)24/h7,9,21H,5-
    6,8H2,1-4H3,(H,25,26)(H2,
    17,18,19)(H2,22,23,24);
    VBABUKBBNKNHAI-UHFFFAOYSA-N    		 CC(C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)
    =O)c(C)[n+]1Cc2cnc(C)nc2N; CC(C)[C-](O)c
    1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1
    Cc2cnc(C)nc2N; O=P(O)(O)OP(=O)(O)OCCc1sc
    ([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C; Cc
    1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CC
    OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)[C-](C(C)C)O)CCO[P@@](=O)(O)OP(=
    O)(O)O    		 C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
    37283
    THW
    ZINC000058660859    		 1 C19 H24 N4 O8 P2 S InChI=1S/C19H24N4O8P2S/c1
    -12-16(8-9-30-33(28,29)31
    -32(25,26)27)34-19(17(24)
    14-6-4-3-5-7-14)23(12)11-
    15-10-21-13(2)22-18(15)20
    /h3-7,10,24H,8-9,11H2,1-2
    H3,(H,28,29)(H2,20,21,22)
    (H2,25,26,27);
    ZOLUTNQCUQSPSG-UHFFFAOYSA-N    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3
    )O)CCO[P@](=O)(O)OP(=O)(O)O; Cc1ncc(C[n+
    ]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[
    C-](O)c3ccccc3)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3
    ccccc3)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc2sc
    ([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C;
    Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc
    3)O)CCOP(=O)(O)OP(=O)(O)O    		 C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE
    37284
    THX    		 0 C50 H53 N10 O12 P InChI=1S/C50H53N10O12P/c1
    -26-24-60(50(67)56-45(26)
    62)44-23-42(61)43(72-44)2
    5-71-73(68,69)70-19-5-3-2
    -4-15-52-46(63)36-20-30-2
    7-12-16-57(39(27)9-6-33(3
    0)53-36)47(64)37-21-31-28
    -13-17-58(40(28)10-7-34(3
    1)54-37)48(65)38-22-32-29
    -14-18-59(49(51)66)41(29)
    11-8-35(32)55-38/h6-11,20
    -22,24,42-44,53-55,61H,2-
    5,12-19,23,25H2,1H3,(H2,5
    1,66)(H,52,63)(H,68,69)(H
    ,56,62,67)/t42-,43+,44+/m
    0/s1;
    LIOBYMQDEBYUBC-HHWNUHTHSA-N    		 O=C(N)N%11c1c(c2cc(nc2cc1)C(=O)N%10c3c(c
    4cc(nc4cc3)C(=O)N9c5c(c6cc(nc6cc5)C(=O)N
    CCCCCCOP(=O)(O)OCC8OC(N7C(=O)NC(=O)C(=C7
    )C)CC8O)CC9)CC%10)CC%11; CC1=CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OCCCCCCNC(=O)c3cc
    4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc
    8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)
    N)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](O2)CO[P@@](=O)(O)OCCCCCCNC(=O)c3cc4c(
    [nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7
    CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O
    CCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)
    c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10cc
    c%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O;
    CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(
    =O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C
    (=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%
    10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC
    1=O    		 PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CA RBONYL]-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL ESTER;
    CDPI3
    37285
    THY
    ZINC000058638595    		 1 C17 H28 N4 O8 P2 S InChI=1S/C17H28N4O8P2S/c1
    -5-10(2)15(22)17-21(9-13-
    8-19-12(4)20-16(13)18)11(
    3)14(32-17)6-7-28-31(26,2
    7)29-30(23,24)25/h8,10,22
    H,5-7,9H2,1-4H3,(H,26,27)
    (H2,18,19,20)(H2,23,24,25
    )/t10-/m0/s1;
    MZVVOGXJVCPANP-JTQLQIEISA-N    		 CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O
    )(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; CCC(C)[C-
    ](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)
    Cc2cnc(nc2N)C)O; O=P(O)(O)OP(=O)(O)OCCc1
    sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C;
    CC[C@H](C)[C-](O)c1sc(CCO[P](O)(=O)O[P]
    (O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; CC[C@H]
    (C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=
    O)(O)O)C)Cc2cnc(nc2N)C)O    		 C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
    37286
    THZ
    CHEMBL2089125
    DB08624
    ZINC000053683253    		 0 C13 H17 N5 O S InChI=1S/C13H17N5OS/c14-8
    (4-3-7-17-13(15)16)11(19)
    12-18-9-5-1-2-6-10(9)20-1
    2/h1-2,5-6,8H,3-4,7,14H2,
    (H4,15,16,17)/t8-/m0/s1;
    MAJHCCQPIDXPAN-QMMMGPOBSA-N    		 N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1; c
    1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N; [H]
    /N=C(/N)\NCCC[C@@H](C(=O)c1nc2ccccc2s1)N
    ; O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N;
    N[CH](CCCNC(N)=N)C(=O)c1sc2ccccc2n1    		 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
    37287
    TI0
    ZINC000005167486    		 2 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c1-7(
    18)15-11-13(20)12(19)10(6
    -17)24-14(11)23-9-4-2-8(3
    -5-9)16(21)22/h2-5,10-14,
    17,19-20H,6H2,1H3,(H,15,1
    8)/t10-,11-,12+,13-,14+/m
    1/s1;
    OMRLTNCLYHKQCK-RGDJUOJXSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    Oc2ccc(cc2)[N+](=O)[O-])CO)O)O; CC(=O)N[
    CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(c
    c2)[N+]([O-])=O; CC(=O)NC1C(C(C(OC1Oc2cc
    c(cc2)[N+](=O)[O-])CO)O)O; [O-][N+](=O)c
    1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O; CC(
    =O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O
    [C@@H]1Oc2ccc(cc2)[N+]([O-])=O    		 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside
    37288
    TI1
    DB02597
    ZINC000006352218    		 2 C19 H28 N2 O4 S InChI=1S/C19H28N2O4S/c1-3
    -4-6-11-16(26)18(23)21-15
    (12-14-9-7-5-8-10-14)17(2
    2)20-13(2)19(24)25/h5,7-1
    0,13,15-16,26H,3-4,6,11-1
    2H2,1-2H3,(H,20,22)(H,21,
    23)(H,24,25)/t13-,15-,16-
    /m0/s1;
    GOIYKVXXGCPHQU-BPUTZDHNSA-N    		 CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[
    CH](C)C(O)=O; O=C(O)C(NC(=O)C(NC(=O)C(S)
    CCCCC)Cc1ccccc1)C; CCCCCC(C(=O)NC(Cc1ccc
    cc1)C(=O)NC(C)C(=O)O)S; CCCCC[C@@H](C(=O
    )N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
    )S; CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)
    C(=O)N[C@@H](C)C(O)=O    		 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
    37289
    TI2
    CHEMBL277238
    DB03949
    ZINC000012504054    		 1 C27 H28 N2 O5 S InChI=1S/C27H28N2O5S/c30-
    21-13-11-20(12-14-21)16-2
    3(27(33)34)29-25(31)22(15
    -18-7-3-1-4-8-18)28-26(32
    )24(35)17-19-9-5-2-6-10-1
    9/h1-14,22-24,30,35H,15-1
    7H2,(H,28,32)(H,29,31)(H,
    33,34)/t22-,23-,24-/m0/s1;
    GIVBBFGMRNXKPE-HJOGWXRNSA-N    		 O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2cc
    ccc2)C(S)Cc3ccccc3; c1ccc(cc1)CC(C(=O)NC
    (Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)S
    ; OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2
    ccccc2)NC(=O)[CH](S)Cc3ccccc3; OC(=O)[C@
    H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC
    (=O)[C@@H](S)Cc3ccccc3; c1ccc(cc1)C[C@@H
    ](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O
    )[C@H](Cc3ccccc3)S    		 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
    37290
    TI3
    CHEMBL419499
    DB02669
    ZINC000006580513    		 1 C22 H24 N2 O4 S InChI=1S/C22H24N2O4S/c25-
    20(14-23-21(26)19(29)13-1
    5-7-3-1-4-8-15)24-17(11-1
    2-18(24)22(27)28)16-9-5-2
    -6-10-16/h1-10,17-19,29H,
    11-14H2,(H,23,26)(H,27,28
    )/t17-,18+,19+/m1/s1;
    ZWDQTNWLXALTOV-QYZOEREBSA-N    		 O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)C
    c3ccccc3; c1ccc(cc1)C[C@@H](C(=O)NCC(=O)
    N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S; OC(=O
    )[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc
    cc2)c3ccccc3; OC(=O)[C@@H]1CC[C@@H](N1C(
    =O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3; c
    1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c
    3ccccc3)S    		 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE);
    RB106
    37291
    TI4
    ZINC000263620559    		 7 C14 H18 N2 InChI=1S/C14H18N2/c1-2-12
    (7-15-3-1)14-13-5-10-4-11
    (6-13)9-16(14)8-10/h1-3,7
    ,10-11,13-14H,4-6,8-9H2/t
    10-,11+,13-,14-/m0/s1;
    INDYXBQOPZTSTJ-XCCSTKFXSA-N    		 C1[CH]2CC3C[CH]1CN(C2)[CH]3c4cccnc4; C1[
    C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4; c1
    cc(cnc1)C2N3CC4CC2CC(C3)C4; c1cc(cnc1)C2
    C3CC4CC(C3)CN2C4; c1cc(cnc1)[C@H]2C3C[C@
    H]4C[C@@H](C3)CN2C4    		 (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane
    37292
    TI5
    ZINC000039053455    		 2 C5 H7 N3 InChI=1S/C5H7N3/c1-4-2-7-
    3-8-5(4)6/h2-3H,1H3,(H2,6
    ,7,8);
    XSCYITPLDKUZJB-UHFFFAOYSA-N    		 Cc1cncnc1N 5-methylpyrimidin-4-amine
    37293
    TI6    		 1 C8 H17 N O3 S InChI=1S/C8H17NO3S/c1-7-4
    -3-5-9(8(7)6-10)13(2,11)1
    2/h7-8,10H,3-6H2,1-2H3/t7
    -,8+/m0/s1;
    JACFLUHHMHHDAJ-JGVFFNPUSA-N    		 C[C@H]1CCCN([C@@H]1CO)S(=O)(=O)C; CC1CCC
    N(C1CO)S(=O)(C)=O; CC1CCCN(C1CO)S(=O)(=O
    )C; C[CH]1CCCN([CH]1CO)[S](C)(=O)=O; C[C
    @H]1CCCN([C@@H]1CO)[S](C)(=O)=O    		 [(2S,3S)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol
    37294
    TI7
    CHEMBL4162514
    ZINC000002574056    		 4 C14 H12 O2 InChI=1S/C14H12O2/c1-10-5
    -2-3-8-13(10)11-6-4-7-12(
    9-11)14(15)16/h2-9H,1H3,(
    H,15,16);
    IAZJDWZUCUHVPQ-UHFFFAOYSA-N    		 Cc1ccccc1c2cccc(c2)C(=O)O; Cc1ccccc1c2cc
    cc(c2)C(O)=O    		 3-(2-methylphenyl)benzoic acid
    37295
    TI8
    CHEMBL4583945
    ZINC000584905767    		 2 C22 H25 Cl N6 O5 InChI=1S/C22H25ClN6O5/c1-
    2-15(30)33-9-3-4-14-17(31
    )18(32)21(34-14)29-20-16(
    19(24)26-11-27-20)28-22(2
    9)25-10-12-5-7-13(23)8-6-
    12/h2,5-8,11,14,17-18,21,
    31-32H,1,3-4,9-10H2,(H,25
    ,28)(H2,24,26,27)/t14-,17
    -,18-,21-/m1/s1;
    XOSUZIPWVSJZRF-HAXDFEGKSA-N    		 C=CC(=O)OCCCC1C(C(C(O1)n2c3c(c(ncn3)N)nc
    2NCc4ccc(cc4)Cl)O)O; Nc1ncnc2n([C@@H]3O[
    C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc
    4ccc(Cl)cc4)nc12; C=CC(=O)OCCC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc
    4ccc(cc4)Cl)O)O; Nc1ncnc2n([CH]3O[CH](CC
    COC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc
    4)nc12    		 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
    37296
    TI9    		 13 C11 H12 N2 InChI=1S/C11H12N2/c1-3-10
    (9-12-7-1)5-6-11-4-2-8-13
    -11/h1,3,7,9,11,13H,2,4,8
    H2/t11-/m0/s1;
    YOOCTKCKTOXZCT-NSHDSACASA-N    		 C1CCNC1C#Cc2cnccc2; c1cc(cnc1)C#C[C@@H]2
    CCCN2; C1CN[CH](C1)C#Cc2cccnc2; C1CN[C@@
    H](C1)C#Cc2cccnc2; c1cc(cnc1)C#CC2CCCN2    		 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine
    37297
    TIA
    CHEMBL1236300
    ZINC000006490945    		 1 C9 H12 N2 O4 S InChI=1S/C9H12N2O4S/c1-3-
    5(12)6(13)7(15-3)9-11-4(2
    -16-9)8(10)14/h2-3,5-7,12
    -13H,1H3,(H2,10,14)/t3-,5
    -,6-,7-/m1/s1;
    FQKJMVYTLPKRQR-SHUUEZRQSA-N    		 CC1C(C(C(O1)c2nc(cs2)C(=O)N)O)O; C[C@@H]
    1[C@H]([C@H]([C@@H](O1)c2nc(cs2)C(=O)N)O
    )O; C[CH]1O[CH]([CH](O)[CH]1O)c2scc(n2)C
    (N)=O; C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2
    scc(n2)C(N)=O; O=C(c1nc(sc1)C2OC(C(O)C2O
    )C)N    		 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
    37298
    TIB    		 0 C16 H20 Cl N3 S InChI=1/C16H20ClN3S/c1-10
    (2)4-5-19-9-12-6-13(17)7-
    14-15(12)20(8-11(19)3)16(
    21)18-14/h4,6-7,11H,5,8-9
    H2,1-3H3,(H,18,21)/t11-/m
    0/s1/f/h18H;
    RCSLUNOLLUVOOG-FPCLSXBCDT    		 S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C
    )C; C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)
    C)c23; CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(
    C)C; C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(
    C)C)c23; C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)C[
    N@]1CC=C(C)C    		 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
    37299
    TIC
    CHEMBL833
    DB00208
    ZINC000019594599    		 1 C14 H14 Cl N S InChI=1S/C14H14ClNS/c15-1
    3-4-2-1-3-11(13)9-16-7-5-
    14-12(10-16)6-8-17-14/h1-
    4,6,8H,5,7,9-10H2;
    PHWBOXQYWZNQIN-UHFFFAOYSA-N    		 Clc1ccccc1CN3CCc2sccc2C3; c1ccc(c(c1)C[N
    @]2CCc3c(ccs3)C2)Cl; Clc1ccccc1CN2CCc3sc
    cc3C2; c1ccc(c(c1)CN2CCc3c(ccs3)C2)Cl    		 ticlopidine;
    5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
    37300
    TID
    CHEMBL454681
    ZINC000000106364    		 1 C9 H7 N3 O2 S InChI=1S/C9H7N3O2S/c10-9-
    12-11-7(15-9)5-1-3-6(4-2-
    5)8(13)14/h1-4H,(H2,10,12
    )(H,13,14);
    LQHNMNCRCCSJQW-UHFFFAOYSA-N    		 Nc1sc(nn1)c2ccc(cc2)C(O)=O; c1cc(ccc1c2n
    nc(s2)N)C(=O)O; O=C(O)c2ccc(c1nnc(s1)N)c
    c2    		 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
    37301
    TIE
    ZINC000033273801    		 2 C26 H28 N6 O S InChI=1S/C26H28N6OS/c1-18
    -5-9-21(10-6-18)32-16-23-
    24(30-32)28-17-29-25(23)3
    1-13-3-4-20(15-31)26(33)2
    7-14-19-7-11-22(34-2)12-8
    -19/h5-12,16-17,20H,3-4,1
    3-15H2,1-2H3,(H,27,33)/t2
    0-/m1/s1;
    VWUOWUZLQDJSCV-HXUWFJFHSA-N    		 CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc
    34)c5ccc(C)cc5)cc1; CSc1ccc(CNC(=O)[C@@H
    ]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
    ; CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn
    (cc12)c1ccc(C)cc1; Cc1ccc(cc1)n2cc3c(n2)
    ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC; Cc1c
    cc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O
    )NCc5ccc(cc5)SC    		 (3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
    37302
    TIF
    CHEMBL1809234
    ZINC000072179565    		 2 C26 H35 N5 O4 S InChI=1S/C26H35N5O4S/c1-1
    8(2)15-22(30-36(34,35)17-
    20-7-4-3-5-8-20)26(33)31-
    14-6-9-23(31)25(32)29-16-
    19-10-12-21(13-11-19)24(2
    7)28/h3-5,7-8,10-13,18,22
    -23,30H,6,9,14-17H2,1-2H3
    ,(H3,27,28)(H,29,32)/t22-
    ,23+/m1/s1;
    DQTHQWDHVZBQHX-PKTZIBPZSA-N    		 CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2
    CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N; O=C(NCc
    1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O
    )Cc2ccccc2)CC(C)C)CCC3; CC(C)CC(C(=O)N1C
    CCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc
    3ccccc3; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H
    ]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc3c
    cccc3)\N; CC(C)C[C@@H](N[S](=O)(=O)Cc1cc
    ccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(
    N)=N    		 N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    37303
    TIG
    ZINC000058638474    		 0 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-5
    -6-15-12(13(17)18)7-9-8-1
    6-11-4-2-1-3-10(9)11/h1-4
    ,8,12,15-16H,5-7,14H2,(H,
    17,18)/t12-/m0/s1;
    UBMBKENWHLNSDC-LBPRGKRZSA-N    		 O=C(O)C(NCCN)Cc2c1ccccc1nc2; NCCN[CH](Cc
    1c[nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[n
    H]2)C[C@@H](C(=O)O)NCCN; c1ccc2c(c1)c(c[
    nH]2)CC(C(=O)O)NCCN; NCCN[C@@H](Cc1c[nH]
    c2ccccc12)C(O)=O    		 N-(2-aminoethyl)-L-tryptophan
    37304
    TIH
    CHEMBL1236302
    DB03673
    ZINC000004141711    		 3 C7 H9 N O2 S InChI=1S/C7H9NO2S/c8-6(7(
    9)10)4-5-2-1-3-11-5/h1-3,
    6H,4,8H2,(H,9,10)/t6-/m0/
    s1;
    WTOFYLAWDLQMBZ-LURJTMIESA-N    		 N[C@@H](Cc1sccc1)C(O)=O; c1cc(sc1)C[C@@H
    ](C(=O)O)N; N[CH](Cc1sccc1)C(O)=O; c1cc(
    sc1)CC(C(=O)O)N; O=C(O)C(N)Cc1sccc1    		 BETA(2-THIENYL)ALANINE
    37305
    TII
    ZINC000230471838    		 4 C16 H25 N3 O InChI=1S/C16H25N3O/c1-13(
    2)20-15-9-14(10-17-11-15)
    19-8-6-16(12-19)5-4-7-18(
    16)3/h9-11,13H,4-8,12H2,1
    -3H3/t16-/m1/s1;
    KVSRTRCOWRKRQB-MRXNPFEDSA-N    		 CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2; CN1
    CCCC12CN(CC2)c3cc(OC(C)C)cnc3; CC(C)Oc1c
    c(cnc1)N2CCC3(C2)CCCN3C; CC(C)Oc1cncc(c1
    )N2CC[C]3(CCCN3C)C2; CC(C)Oc1cc(cnc1)N2C
    C[C@@]3(C2)CCCN3C    		 (5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
    37306
    TIJ    		 1 C24 H17 N O4 InChI=1S/C24H17NO4/c26-16
    -10-20(27)24-21(28)12-22(
    29-23(24)11-16)18-14-25(1
    3-15-6-2-1-3-7-15)19-9-5-
    4-8-17(18)19/h1-12,14,26-
    27H,13H2;
    BMIWEBKOGMVKTC-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)
    c5ccccc35; c1ccc(cc1)Cn2cc(c3c2cccc3)C4=
    CC(=O)c5c(cc(cc5O4)O)O    		 5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
    37307
    TIL    		 2 C16 H13 Cr N O4 InChI=1S/C16H15NO4.Cr/c18
    -14-4-2-1-3-12(14)10-17-1
    3-7-5-11(9-15(13)19)6-8-1
    6(20)21;/h1-5,7,9-10,18-1
    9H,6,8H2,(H,20,21);/q;+3/
    p-2/b17-10+;;
    PQEURDOLYHRQIK-LZMXEPDESA-L    		 c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(
    =O)O; OC(=O)CCc1ccc2N|3=Cc4ccccc4O[Cr+]|
    3Oc2c1    		 [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)
    37308
    TIM
    CHEMBL499
    DB00373
    ZINC000000002176    		 3 C13 H24 N4 O3 S InChI=1S/C13H24N4O3S/c1-1
    3(2,3)14-8-10(18)9-20-12-
    11(15-21-16-12)17-4-6-19-
    7-5-17/h10,14,18H,4-9H2,1
    -3H3/t10-/m0/s1;
    BLJRIMJGRPQVNF-JTQLQIEISA-N    		 CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O;
    CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2; OC(
    COc1nsnc1N2CCOCC2)CNC(C)(C)C; CC(C)(C)NC
    [CH](O)COc1nsnc1N2CCOCC2; CC(C)(C)NCC(CO
    c1c(nsn1)N2CCOCC2)O    		 (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;
    Timolol maleate
    37309
    TIN
    CHEMBL29982
    ZINC000003973581    		 2 C32 H46 N2 O3 S InChI=1S/C32H46N2O3S/c1-4
    -5-19-34(20-17-25-12-7-6-
    8-13-25)23-26-15-16-28(29
    (22-26)27-14-10-9-11-24(2
    7)2)31(35)33-30(32(36)37)
    18-21-38-3/h9-11,14-16,22
    ,25,30H,4-8,12-13,17-21,2
    3H2,1-3H3,(H,33,35)(H,36,
    37)/t30-/m0/s1;
    GAQHYZNOMLXSEA-PMERELPUSA-N    		 CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C
    (=O)NC(CCSC)C(=O)O; CCCC[N@@](CCC1CCCCC1
    )Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC
    )C(=O)O; CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[
    CH](CCSC)C(O)=O)c(c2)c3ccccc3C; CCCCN(CC
    C1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O
    )c(c2)c3ccccc3C; O=C(O)C(NC(=O)c2ccc(cc2
    c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC    		 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID
    37310
    TIO
    CHEMBL298827
    DB08626
    ZINC000003872336    		 3 C12 H15 N O3 S InChI=1S/C12H15NO3S/c14-1
    1(15)7-13-12(16)10(8-17)6
    -9-4-2-1-3-5-9/h1-5,10,17
    H,6-8H2,(H,13,16)(H,14,15
    )/t10-/m1/s1;
    LJJKNPQAGWVLDQ-SNVBAGLBSA-N    		 c1ccc(cc1)C[C@H](CS)C(=O)NCC(=O)O; OC(=O
    )CNC(=O)[C@@H](CS)Cc1ccccc1; O=C(O)CNC(=
    O)C(CS)Cc1ccccc1; OC(=O)CNC(=O)[CH](CS)C
    c1ccccc1; c1ccc(cc1)CC(CS)C(=O)NCC(=O)O    		 (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE;
    THIORPHAN
    37311
    TIQ
    CHEMBL398435
    DB08816
    ZINC000028957444    		 4 C23 H28 F2 N6 O4 S InChI=1S/C23H28F2N6O4S/c1
    -2-7-36-23-27-21(26-15-9-
    12(15)11-3-4-13(24)14(25)
    8-11)18-22(28-23)31(30-29
    -18)16-10-17(35-6-5-32)20
    (34)19(16)33/h3-4,8,12,15
    -17,19-20,32-34H,2,5-7,9-
    10H2,1H3,(H,26,27,28)/t12
    -,15+,16+,17-,19-,20+/m0/
    s1;
    OEKWJQXRCDYSHL-FNOIDJSQSA-N    		 CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c
    4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O
    )c4n1; CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)
    O)OCCO)NC4CC4c5ccc(c(c5)F)F; CCCSc1nc(c2
    c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)
    O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F; CC
    CSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn(
    [CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1    		 Ticagrelor
    37312
    TIR
    ZINC000103558110    		 6 C22 H29 N O6 InChI=1S/C22H29NO6/c1-11(
    6-7-15(24)18-17(26)10-23-
    21(18)27)8-12(2)19-14(4)2
    0-16(25)9-13(3)22(5,28-19
    )29-20/h6-9,12,14,16,19-2
    0,24-25H,10H2,1-5H3,(H,23
    ,27)/b7-6+,11-8+,18-15-/t
    12-,14-,16+,19-,20+,22+/m
    1/s1;
    ADEAEUKXVJOXIM-YNKBRHJSSA-N    		 C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O
    [C]3(C)O[CH]([CH]2C)[CH](O)C=C3C; CC1C2C
    (C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC
    3=O)O)C)C)O; C[C@H](\C=C(C)\C=C\C(O)=C1/
    C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@
    H]2C)[C@@H](O)C=C3C; C[C@H]1[C@H]2[C@H](
    C=C([C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=
    C\C(=C\3/C(=O)CNC3=O)\O)C)C)O    		 TIRANDAMYCIN E
    37313
    TIS
    ZINC000058638475    		 0 C5 H11 N O5 InChI=1S/C5H11NO5/c1-5(9,
    10)11-2-3(6)4(7)8/h3,9-10
    H,2,6H2,1H3,(H,7,8)/t3-/m
    0/s1;
    DALCJGCDZOPHKZ-VKHMYHEASA-N    		 CC(O)(O)OCC(C(=O)O)N; O=C(O)C(N)COC(O)(O
    )C; CC(O)(O)OC[C@H](N)C(O)=O; CC(O)(O)OC
    [CH](N)C(O)=O; CC(O)(O)OC[C@@H](C(=O)O)N    		 O-(1,1-dihydroxyethyl)-L-serine
    37314
    TIT
    CHEMBL112598
    ZINC000003925707    		 2 C32 H45 Br N6 O7 InChI=1S/C32H45BrN6O7/c1-
    18(2)14-24(29(34)42)37-30
    (43)20(5)36-27(41)15-26(4
    0)25(17-46-16-21-9-11-22(
    33)12-10-21)38-32(45)28(1
    9(3)4)39-31(44)23-8-6-7-1
    3-35-23/h6-13,18-20,24-26
    ,28,40H,14-17H2,1-5H3,(H2
    ,34,42)(H,36,41)(H,37,43)
    (H,38,45)(H,39,44)/t20-,2
    4-,25-,26-,28-/m0/s1;
    QXHNYZQKWOKULQ-QPGFMSSHSA-N    		 O=C(NC(C(=O)NC(C(O)CC(=O)NC(C(=O)NC(C(=O
    )N)CC(C)C)C)COCc1ccc(Br)cc1)C(C)C)c2nccc
    c2; CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@
    H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](
    NC(=O)c2ccccn2)C(C)C)C(N)=O; CC(C)CC(C(=
    O)N)NC(=O)C(C)NC(=O)CC(C(COCc1ccc(cc1)Br
    )NC(=O)C(C(C)C)NC(=O)c2ccccn2)O; CC(C)C[
    CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](COCc
    1ccc(Br)cc1)NC(=O)[CH](NC(=O)c2ccccn2)C(
    C)C)C(N)=O; CC(C)C[C@@H](C(=O)N)NC(=O)[C
    @H](C)NC(=O)C[C@@H]([C@H](COCc1ccc(cc1)B
    r)NC(=O)[C@H](C(C)C)NC(=O)c2ccccn2)O    		 N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE
    37315
    TIU
    ZINC000004582770    		 8 C3 H6 N4 O3 InChI=1S/C3H6N4O3/c4-1(8)
    6-3(10)7-2(5)9/h(H6,4,5,6
    ,7,8,9,10);
    WNVQBUHCOYRLPA-UHFFFAOYSA-N    		 NC(=O)NC(=O)NC(N)=O; NC(NC(=O)NC(N)=O)=O
    ; C(=O)(N)NC(=O)NC(=O)N    		 tricarbonodiimidic diamide
    37316
    TIV
    CHEMBL2103882
    DB12200
    ZINC000100016063    		 4 C23 H19 N3 O2 InChI=1S/C23H19N3O2/c27-2
    2-19(16-11-24-18-9-2-1-7-
    14(16)18)20(23(28)25-22)1
    7-12-26-10-4-6-13-5-3-8-1
    5(17)21(13)26/h1-3,5,7-9,
    11-12,19-20,24H,4,6,10H2,
    (H,25,27,28)/t19-,20-/m0/
    s1;
    UCEQXRCJXIVODC-PMACEKPBSA-N    		 c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)c4cn5
    c6c4cccc6CCC5; c1ccc2c(c1)c(c[nH]2)[C@H]
    3[C@@H](C(=O)NC3=O)c4cn5c6c4cccc6CCC5; O
    =C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c
    4cn5CCCc6cccc4c56; O=C1NC(=O)[CH]([CH]1c
    2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56    		 (3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;
    Tivantinib
    37317
    TIW
    ZINC000033273802    		 2 C26 H28 N6 O S InChI=1S/C26H28N6OS/c1-18
    -5-9-21(10-6-18)32-16-23-
    24(30-32)28-17-29-25(23)3
    1-13-3-4-20(15-31)26(33)2
    7-14-19-7-11-22(34-2)12-8
    -19/h5-12,16-17,20H,3-4,1
    3-15H2,1-2H3,(H,27,33)/t2
    0-/m0/s1;
    VWUOWUZLQDJSCV-FQEVSTJZSA-N    		 CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc
    34)c5ccc(C)cc5)cc1; Cc1ccc(cc1)n2cc3c(n2
    )ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc(cc5)SC
    ; CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn
    (cc12)c1ccc(C)cc1; Cc1ccc(cc1)n2cc3c(n2)
    ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC; CSc1
    ccc(CNC(=O)[C@H]2CCCN(C2)c3ncnc4nn(cc34)
    c5ccc(C)cc5)cc1    		 (3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
    37318
    TIX    		 0 C20 H26 O7 InChI=1S/C20H26O7/c1-8-4-
    12(21)16(24)18(3)10(8)5-1
    3-19-7-26-20(25,17(18)19)
    15(23)9(2)11(19)6-14(22)2
    7-13/h8,10-11,13,15-17,23
    -25H,2,4-7H2,1,3H3/t8-,10
    +,11+,13-,15-,16-,17-,18-
    ,19-,20+/m1/s1;
    DOVPXPXYKBQEAK-BJTBSANGSA-N    		 CC1CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O
    )O3)O)(OC5)O)C)O; C[C@@H]1CC(=O)[C@H]([C
    @]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@
    H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O; C[
    CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O
    )C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25;
    C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C
    [C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O
    )OC[C@]34[C@@H]25    		 ailanthone
    37319
    TIY
    CHEMBL66953
    ZINC000013132551    		 5 C11 H8 O5 InChI=1S/C11H8O5/c12-6-3-
    1-2-5-4-7(13)10(15)11(16)
    8(5)9(6)14/h1-4,13,15-16H
    ,(H,12,14);
    WDGFFVCWBZVLCE-UHFFFAOYSA-N    		 O=C2c1c(O)c(O)c(O)cc1C=CC=C2O; c1c2c(c(c
    (c1O)O)O)C(=O)C(=CC=C2)O; OC1=CC=Cc2cc(O
    )c(O)c(O)c2C1=O    		 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one;
    Purpurogallin
    37320
    TIZ
    CHEMBL108358
    DB13243
    ZINC000004217560    		 17 C9 H12 N2 O5 S InChI=1S/C9H12N2O5S/c10-8
    (15)3-2-17-9(11-3)7-6(14)
    5(13)4(1-12)16-7/h2,4-7,1
    2-14H,1H2,(H2,10,15)/t4-,
    5-,6-,7-/m1/s1;
    FVRDYQYEVDDKCR-DBRKOABJSA-N    		 NC(=O)c1csc(n1)[CH]2O[CH](CO)[CH](O)[CH]
    2O; c1c(nc(s1)C2C(C(C(O2)CO)O)O)C(=O)N;
    c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    O)O)O)C(=O)N; NC(=O)c1csc(n1)[C@@H]2O[C@
    H](CO)[C@@H](O)[C@H]2O; O=C(c1nc(sc1)C2O
    C(C(O)C2O)CO)N    		 (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL;
    TIAZOFURIN
    37321
    TJ0
    ZINC000032732014    		 1 C12 H11 F3 N2 O2 InChI=1S/C12H11F3N2O2/c13
    -12(14,15)9-4-2-1-3-8(9)1
    1(19)17-6-5-16-10(18)7-17
    /h1-4H,5-7H2,(H,16,18);
    JQOVYBILMPXMLQ-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2; O=C1C
    N(CCN1)C(=O)c1ccccc1C(F)(F)F; c1ccc(c(c1
    )C(=O)N2CCNC(=O)C2)C(F)(F)F    		 4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
    37322
    TJ1
    ZINC000051690507    		 2 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c1-3(2)
    4-6-5(8)9-7-4/h3H,1-2H3,(
    H,6,7,8);
    MSHWTKGAZGNGGH-UHFFFAOYSA-N    		 C1(=O)NC(=NO1)C(C)C; CC(C)C1=NOC(=O)N1 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
    37323
    TJ2
    CHEMBL4566706
    ZINC000095920980    		 2 C23 H23 Cl2 N3 O4 InChI=1S/C23H23Cl2N3O4/c1
    -23(2,3)27-21(30)20(28(12
    -29)11-13-4-6-14(24)7-5-1
    3)18-16-9-8-15(25)10-17(1
    6)26-19(18)22(31)32/h4-10
    ,12,20,26H,11H2,1-3H3,(H,
    27,30)(H,31,32)/t20-/m0/s
    1;
    ZAOJHZGIRKVCBH-FQEVSTJZSA-N    		 CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=
    O)O)Cl)N(Cc3ccc(cc3)Cl)C=O; CC(C)(C)NC(=
    O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3c
    c(Cl)ccc23)C(O)=O; CC(C)(C)NC(=O)C(c1c2c
    cc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=
    O; CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=
    O)c2c([nH]c3cc(Cl)ccc23)C(O)=O; Clc1ccc(
    cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=
    O)NC(C)(C)C    		 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
    37324
    TJ3    		 1 C17 H15 Cl N6 O InChI=1S/C17H15ClN6O/c1-9
    -5-10(2)24(23-9)17-19-8-1
    3(18)16(22-17)20-12-3-4-1
    4-11(6-12)7-15(25)21-14/h
    3-6,8H,7H2,1-2H3,(H,21,25
    )(H,19,20,22);
    UHUDVGHKSUEYOT-UHFFFAOYSA-N    		 Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4
    c3)n2; Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3
    )CC(=O)N4)Cl)C    		 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
    37325
    TJ4
    ZINC000026444315    		 4 C7 H8 N2 O3 InChI=1S/C7H8N2O3/c1-3-4(
    2)8-7(12)9-5(3)6(10)11/h1
    -2H3,(H,10,11)(H,8,9,12);
    ZXECTTZQEACQGR-UHFFFAOYSA-N    		 CC1=NC(=O)NC(=C1C)C(O)=O; O=C1NC(=C(C(=N
    1)C)C)C(O)=O; CC1=C(NC(=O)N=C1C)C(=O)O    		 5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
    37326
    TJ5    		 3 C18 H17 N O4 InChI=1S/C18H17NO4/c20-17
    (21)16-10-15(11-19-16)23-
    18(22)14-8-6-13(7-9-14)12
    -4-2-1-3-5-12/h1-9,15-16,
    19H,10-11H2,(H,20,21)/t15
    -,16-/m0/s1;
    GCIZCIZLSHSWDS-HOTGVXAUSA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)
    O; OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)
    c3ccccc3; c1ccc(cc1)c2ccc(cc2)C(=O)O[C@H
    ]3C[C@H](NC3)C(=O)O; OC(=O)[C@@H]1C[C@@H
    ](CN1)OC(=O)c2ccc(cc2)c3ccccc3    		 (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
    37327
    TJ7    		 3 C16 H20 N2 O7 S2 InChI=1S/C16H20N2O7S2/c1-
    15(2)10(13(23)24)17-14(27
    -15)16(7-19,25-3)18-11(20
    )9(12(21)22)8-4-5-26-6-8/
    h4-7,9-10,14,17H,1-3H3,(H
    ,18,20)(H,21,22)(H,23,24)
    /t9-,10+,14-,16+/m1/s1;
    DGNYADVSOUQAEQ-LCFNMQHZSA-N    		 CO[C](NC(=O)[CH](C(O)=O)c1cscc1)(C=O)[CH
    ]2N[CH](C(O)=O)C(C)(C)S2; CO[C@@](NC(=O)
    [C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H]
    (C(O)=O)C(C)(C)S2; O=CC(OC)(C1SC(C(N1)C(
    O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2; CC1(C(
    NC(S1)C(C=O)(NC(=O)C(c2ccsc2)C(=O)O)OC)C
    (=O)O)C; CC1([C@@H](N[C@H](S1)[C@@](C=O)
    (NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C    		 (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid;
    temocillin
    37328
    TJ8    		 2 C16 H11 Br N2 O InChI=1S/C16H11BrN2O/c17-
    15-10-14(7-6-13(15)11-20)
    19-9-8-18-16(19)12-4-2-1-
    3-5-12/h1-11H;
    XAZQMNNYMHQXBB-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C=O; Brc1
    cc(ccc1C=O)n2ccnc2c3ccccc3    		 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde;
    LvD1009
    37329
    TJ9
    CHEMBL3646788
    ZINC000004245272    		 2 C9 H10 N4 O S2 InChI=1S/C9H10N4OS2/c1-4-
    7(6-3-15-8(10)13-6)16-9(1
    1-4)12-5(2)14/h3H,1-2H3,(
    H2,10,13)(H,11,12,14);
    HJVCYSMRXGHUDT-UHFFFAOYSA-N    		 CC(=O)Nc1sc(c(C)n1)c2csc(N)n2; Cc1c(sc(n
    1)NC(=O)C)c2csc(n2)N    		 ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
    37330
    TJA
    ZINC000020442442    		 1 C6 H10 N4 InChI=1S/C6H10N4/c1-5-8-9
    -6-4-7-2-3-10(5)6/h7H,2-4
    H2,1H3;
    WRGHYZWPWNOJEF-UHFFFAOYSA-N    		 Cc1nnc2CNCCn12; Cc1nnc2n1CCNC2 (4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
    37331
    TJB    		 1 C16 H11 Cl N2 O InChI=1S/C16H11ClN2O/c17-
    15-10-14(7-6-13(15)11-20)
    19-9-8-18-16(19)12-4-2-1-
    3-5-12/h1-11H;
    ZMPWFMLHEAZXIS-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)Cl)C=O; Clc1
    cc(ccc1C=O)n2ccnc2c3ccccc3    		 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde;
    LvD1017
    37332
    TJC    		 2 C31 H33 Cl N2 O4 InChI=1S/C31H33ClN2O4/c1-
    19-20(2)34(17-22-8-12-26(
    32)28(14-22)38-18-29(35)3
    6)27-13-9-23(15-25(19)27)
    30(37)33-16-21-6-10-24(11
    -7-21)31(3,4)5/h6-15H,16-
    18H2,1-5H3,(H,33,37)(H,35
    ,36);
    QBNWQJLTDJWRLS-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc
    1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C; Cc1n(Cc2c
    cc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NC
    c4ccc(cc4)C(C)(C)C; Cc1c(n(c2c1cc(cc2)C(
    =O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(
    =O)O)Cl)C    		 {5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
    37333
    TJD
    ZINC000238342306    		 4 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c1-15-
    9(13)8-6-4-2-3-5-7(6)11-1
    0(14)12-8/h2-5H,1H3,(H,11
    ,12,14);
    LUWXFZYTFMIZSY-UHFFFAOYSA-N    		 COC(=O)C1=NC(=O)Nc2ccccc12; N2=C(C(=O)OC
    )c1c(cccc1)NC2=O; COC(=O)C1=NC(=O)Nc2c1c
    ccc2    		 methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
    37334
    TJE
    CHEMBL4483485
    ZINC000263621198    		 2 C24 H31 N2 O7 P InChI=1S/C24H31N2O7P/c1-1
    6(27)25-22(14-19-9-12-21(
    28)13-10-19)23(29)26-17(2
    )34(32,33)15-20(24(30)31)
    11-8-18-6-4-3-5-7-18/h3-7
    ,9-10,12-13,17,20,22,28H,
    8,11,14-15H2,1-2H3,(H,25,
    27)(H,26,29)(H,30,31)(H,3
    2,33)/t17-,20-,22+/m1/s1;
    WUDUKXMVLMXYCW-ZNLUXHQJSA-N    		 C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)
    P(=O)(C[C@@H](CCc2ccccc2)C(=O)O)O; C[CH]
    (NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)[P](O)(
    =O)C[CH](CCc2ccccc2)C(O)=O; CC(NC(=O)C(C
    c1ccc(cc1)O)NC(=O)C)P(=O)(CC(CCc2ccccc2)
    C(=O)O)O; C[C@H](NC(=O)[C@H](Cc1ccc(O)cc
    1)NC(C)=O)[P](O)(=O)C[C@@H](CCc2ccccc2)C
    (O)=O; O=C(O)C(CCc1ccccc1)CP(=O)(O)C(NC(
    =O)C(NC(=O)C)Cc2ccc(O)cc2)C    		 (2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid;
    Acetyl-Tyr-Ala-Y(PO2CH2)-homoPhe-OH
    37335
    TJF
    CHEMBL2312191
    ZINC000095593936    		 2 C21 H21 N7 O2 S InChI=1S/C21H21N7O2S/c1-1
    3-18(31-21(23-2)25-13)17-
    15(11-22)12-24-20(27-17)2
    6-16-5-3-4-14(10-16)19(29
    )28-6-8-30-9-7-28/h3-5,10
    ,12H,6-9H2,1-2H3,(H,23,25
    )(H,24,26,27);
    UFUGKBGESCNADR-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O
    )N4CCOCC4)C#N; CNc1sc(c(C)n1)c2nc(Nc3ccc
    c(c3)C(=O)N4CCOCC4)ncc2C#N; O=C(N1CCOCC1
    )c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC    		 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
    37336
    TJG
    CHEMBL5285108    		 2 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-21
    (2,26)16-6-8-17(9-7-16)23
    -20(25)15-11-14-5-10-18(1
    3-3-4-13)24-19(14)22-12-1
    5/h5,10-13,16-17,26H,3-4,
    6-9H2,1-2H3,(H,23,25)/t16
    -,17-;
    VEKOTFOGNGVLSE-QAQDUYKDSA-N    		 c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC
    2)nc3n4; CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c
    2cnc3nc(ccc3c2)C4CC4; CC(C)(O)[C@H]1CC[C
    @@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4; CC
    (C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC
    4)O    		 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
    37337
    TJH
    CHEMBL3356536
    ZINC000213030339    		 1 C25 H22 Cl N3 O3 InChI=1S/C25H22ClN3O3/c26
    -14-8-9-16-19(12-14)29-18
    -6-2-1-4-15(18)24(16)28-1
    1-10-27-20-13-22(31)23-17
    (25(20)32)5-3-7-21(23)30/
    h3,5,7-9,12-13,27,30H,1-2
    ,4,6,10-11H2,(H,28,29);
    QOYHHKMVCBONOU-UHFFFAOYSA-N    		 Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4
    nc5cc(Cl)ccc35; c1cc2c(c(c1)O)C(=O)C=C(C
    2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl; O=C1C=
    C(C(=O)c2cccc(O)c12)NCCNc3c5c(nc4c3CCCC4
    )cc(Cl)cc5    		 2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione
    37338
    TJI
    ZINC000005856647    		 1 C6 H11 Br O2 InChI=1S/C6H11BrO2/c1-3-9
    -6(8)5(2)4-7/h5H,3-4H2,1-
    2H3/t5-/m0/s1;
    VTORDCJYLAYUQF-YFKPBYRVSA-N    		 CCOC(=O)[C@@H](C)CBr; CCOC(=O)C(C)CBr; C
    COC(=O)[CH](C)CBr    		 ethyl 3-bromanyl-2-methyl-propanoate;
    Ethyl 2-(bromomethyl)acrylate (precursor)
    37339
    TJJ
    ZINC000001690468    		 4 C5 H4 N2 O3 InChI=1S/C5H4N2O3/c8-4(9)
    3-1-2-6-5(10)7-3/h1-2H,(H
    ,8,9)(H,6,7,10);
    OEPPJKDEBZBNNG-UHFFFAOYSA-N    		 C1=C(NC(=O)N=C1)C(=O)O; O=C1N=CC=C(N1)C(
    O)=O; OC(=O)C1=CC=NC(=O)N1    		 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
    37340
    TJK    		 1 C16 H9 Br2 F N2 O InChI=1S/C16H9Br2FN2O/c17
    -11-2-4-15(19)13(7-11)16-
    20-5-6-21(16)12-3-1-10(9-
    22)14(18)8-12/h1-9H;
    SJZKTIPXGWBWIM-UHFFFAOYSA-N    		 Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3; c
    1cc(c(cc1n2ccnc2c3cc(ccc3F)Br)Br)C=O    		 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde;
    PC2068B
    37341
    TJL
    ZINC000040454016    		 3 C8 H7 N3 O InChI=1S/C8H7N3O/c9-7-3-1
    -6(2-4-7)8-10-5-11-12-8/h
    1-5H,9H2;
    LKIGQRFSSGGKQW-UHFFFAOYSA-N    		 c1cc(ccc1c2ncno2)N; Nc1ccc(cc1)c2oncn2;
    Nc1ccc(cc1)c1ncno1    		 4-(1,2,4-oxadiazol-5-yl)aniline
    37342
    TJM
    CHEMBL3337972
    ZINC000212414945    		 2 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-5-
    3-7(6(2)15-5)8-4-9(10(11)
    14)13-12-8/h3-4H,1-2H3,(H
    2,11,14)(H,12,13);
    KLVHCUPVBQYXJT-UHFFFAOYSA-N    		 O=C(N)c2nnc(c1cc(sc1C)C)c2; Cc1sc(C)c(c1
    )c2[nH]nc(c2)C(N)=O; Cc1cc(c(s1)C)c2cc(n
    [nH]2)C(=O)N    		 5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
    37343
    TJO    		 2 C33 H37 Cl N2 O4 InChI=1S/C33H37ClN2O4/c1-
    19-21(3)36(18-23-8-14-28(
    34)30(16-23)40-22(4)32(38
    )39)29-15-11-25(17-27(19)
    29)31(37)35-20(2)24-9-12-
    26(13-10-24)33(5,6)7/h8-1
    7,20,22H,18H2,1-7H3,(H,35
    ,37)(H,38,39)/t20-,22-/m1
    /s1;
    NPMSSJHJPGMEJW-IFMALSPDSA-N    		 C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)
    C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)
    C; C[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C
    @H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C
    (C)(C)C; Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C
    )c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@H](C
    )C(=O)O)Cl)C; CC(C)(C)c1ccc(cc1)C(C)NC(=
    O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c
    1)c(C)c2C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c
    3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)
    O)Cl)C    		 (2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
    37344
    TJP
    ZINC000000331877    		 4 C6 H6 N2 O3 InChI=1S/C6H6N2O3/c1-11-5
    (9)4-2-3-7-6(10)8-4/h2-3H
    ,1H3,(H,7,8,10);
    BJFHABUKRPPLGH-UHFFFAOYSA-N    		 O=C1NC(C(=O)OC)=CC=N1; COC(=O)C1=CC=NC(=
    O)N1    		 methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate
    37345
    TJR    		 1 C21 H43 O7 P InChI=1S/C21H43O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h2
    0,22H,2-19H2,1H3,(H2,24,2
    5,26)/t20-/m1/s1;
    LAYXSTYJRSVXIH-HXUWFJFHSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P
    ](O)(O)=O; CCCCCCCCCCCCCCCCCC(=O)OC[C@@H
    ](O)CO[P](O)(O)=O; CCCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)(O)O)O    		 [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate
    37346
    TJS
    ZINC000012243743    		 4 C9 H10 N2 O3 InChI=1S/C9H10N2O3/c12-8(
    13)7-5-3-1-2-4-6(5)10-9(1
    4)11-7/h1-4H2,(H,12,13)(H
    ,10,11,14);
    STARWXDKVTUOKH-UHFFFAOYSA-N    		 OC(=O)C1=NC(=O)NC2=C1CCCC2; C1CCC2=C(C1)
    C(=NC(=O)N2)C(=O)O; C1CCCC2=C1NC(N=C2C(O
    )=O)=O    		 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
    37347
    TJU    		 0 C9 H17 N4 O7 P InChI=1S/C9H17N4O7P/c1-12
    -4-13(9(15)11-8(12)10)7-2
    -5(14)6(20-7)3-19-21(16,1
    7)18/h5-7,14H,2-4H2,1H3,(
    H2,10,11,15)(H2,16,17,18)
    /t5-,6+,7+/m0/s1;
    DIYNYEYZCDSJGH-RRKCRQDMSA-N    		 CN1CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)
    COP(=O)(O)O)O; CN1CN([C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2)C(=O)N=C1N; CN1CN([C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=
    C1N; CN1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(
    O)O)O    		 [(2~{R},3~{S},5~{R})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{H}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    37348
    TJV
    ZINC000000158467    		 1 C8 H7 N O2 S InChI=1S/C8H7NO2S/c9-8(12
    )5-1-2-6-7(3-5)11-4-10-6/
    h1-3H,4H2,(H2,9,12);
    YHXXBQMLJHUUJU-UHFFFAOYSA-N    		 c1cc2c(cc1C(=S)N)OCO2; NC(=S)c1ccc2OCOc2
    c1; c2c1OCOc1ccc2C(N)=S    		 1,3-benzodioxole-5-carbothioamide
    37349
    TJW
    CHEMBL5081039    		 1 C34 H45 N7 O5 S InChI=1S/C34H45N7O5S/c1-4
    7(45,46)40-20-8-11-27(23-
    40)38-34(44)30(19-16-24-9
    -4-2-5-10-24)39-32(42)26-
    17-14-25(15-18-26)21-36-3
    3(43)29-22-37-41(31(29)35
    )28-12-6-3-7-13-28/h3,6-7
    ,12-15,17-18,22,24,27,30H
    ,2,4-5,8-11,16,19-21,23,3
    5H2,1H3,(H,36,43)(H,38,44
    )(H,39,42)/t27-,30-/m0/s1;
    GODYJVJUBKYVOU-FIBWVYCGSA-N    		 C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](C
    CC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c
    5ccccc5)cc3; CS(=O)(=O)N1CCCC(C1)NC(=O)C
    (CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn
    (c4N)c5ccccc5; C[S](=O)(=O)N1CCC[CH](C1)
    NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O
    )c4cnn(c4N)c5ccccc5)cc3; CS(=O)(=O)N1CCC
    [C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c
    3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5    		 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide;
    5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    inhibitor SR159
    37350
    TJX
    ZINC000036243342    		 2 C8 H9 N3 InChI=1S/C8H9N3/c9-6-7-1-
    3-11-4-2-10-8(11)5-7/h1-5
    H,6,9H2;
    JOQDUOWWWPMEHJ-UHFFFAOYSA-N    		 NCc1cc2nccn2cc1; c1cn2ccnc2cc1CN; NCc1cc
    n2ccnc2c1    		 1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
    37351
    TJY
    CHEMBL5268767
    ZINC000009777164    		 4 C9 H6 N2 O3 InChI=1S/C9H6N2O3/c12-8(1
    3)7-5-3-1-2-4-6(5)10-9(14
    )11-7/h1-4H,(H,12,13)(H,1
    0,11,14);
    JMRRYHBZGAQICA-UHFFFAOYSA-N    		 OC(=O)C1=NC(=O)Nc2ccccc12; c1ccc2c(c1)C(
    =NC(=O)N2)C(=O)O; O=C2N=C(C(=O)O)c1c(ccc
    c1)N2    		 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
    37352
    TJZ    		 1 C35 H44 N8 O4 S InChI=1S/C35H44N8O4S/c1-4
    8(46,47)42-20-8-11-28(23-
    42)40-35(45)31(19-16-25-9
    -4-2-5-10-25)41-34(44)27-
    17-14-26(15-18-27)21-36-3
    2-30-22-39-43(33(30)38-24
    -37-32)29-12-6-3-7-13-29/
    h3,6-7,12-15,17-18,22,24-
    25,28,31H,2,4-5,8-11,16,1
    9-21,23H2,1H3,(H,40,45)(H
    ,41,44)(H,36,37,38)/t28-,
    31+/m1/s1;
    CULJRLFFBRSDOM-MVSFAKPFSA-N    		 CS(=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2
    CCCCC2)NC(=O)c3ccc(cc3)CNc4c5cnn(c5ncn4)
    c6ccccc6; C[S](=O)(=O)N1CCC[C@H](C1)NC(=
    O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5
    n(ncc45)c6ccccc6)cc3; CS(=O)(=O)N1CCCC(C
    1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNc
    4c5cnn(c5ncn4)c6ccccc6; C[S](=O)(=O)N1CC
    C[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3c
    cc(CNc4ncnc5n(ncc45)c6ccccc6)cc3    		 ~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
    37353
    TK0    		 7 C37 H34 N6 O2 S2 InChI=1S/C37H34N6O2S2/c44
    -34(12-8-26-3-1-15-38-21-
    26)39-16-13-25-5-9-28(10-
    6-25)33-20-31-35(41-24-42
    -37(31)47-33)43-17-2-4-30
    (23-43)36(45)40-22-27-7-1
    1-32-29(19-27)14-18-46-32
    /h1,3,5-12,14-15,18-21,24
    ,30H,2,4,13,16-17,22-23H2
    ,(H,39,44)(H,40,45)/b12-8
    +/t30-/m0/s1;
    XNJMWNJMIWAGCW-CRZWDPOYSA-N    		 c1cc(cnc1)/C=C/C(=O)NCCc2ccc(cc2)c3cc4c(
    ncnc4s3)N5CCC[C@@H](C5)C(=O)NCc6ccc7c(c6
    )ccs7; O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[
    C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\
    c7cccnc7; O=C(NCc1ccc2sccc2c1)C1CCCN(C1)
    c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccn
    c2)cc1; c1cc(cnc1)C=CC(=O)NCCc2ccc(cc2)c
    3cc4c(ncnc4s3)N5CCCC(C5)C(=O)NCc6ccc7c(c
    6)ccs7; O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC
    [CH](C4)C(=O)NCc5ccc6sccc6c5)c3c2)C=Cc7c
    ccnc7    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
    37354
    TK1
    ZINC000036958059    		 1 C24 H20 N4 O5 S InChI=1S/C24H20N4O5S/c1-3
    4(31,32)17-7-5-16(6-8-17)
    33-21-13-20-19(26-24(27-2
    0)18-4-2-3-11-25-18)12-15
    (21)14-28-22(29)9-10-23(2
    8)30/h2-8,11-13H,9-10,14H
    2,1H3,(H,26,27);
    IPZLCOKXDRIZBC-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(cc1)Oc2cc3c(cc2CN4C(=O)C
    CC4=O)[nH]c(n3)c5ccccn5; O=S(=O)(c5ccc(O
    c3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=
    O)cc5)C; C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]
    c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1    		 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
    37355
    TK2
    CHEMBL4803996    		 2 C30 H30 N4 O InChI=1S/C30H30N4O/c1-22-
    25(13-8-14-27(22)24-11-6-
    3-7-12-24)21-35-26-15-16-
    29-33-28(19-31)30(34(29)2
    0-26)32-18-17-23-9-4-2-5-
    10-23/h2-16,20,32H,17-19,
    21,31H2,1H3;
    SGTXGDZSUFYBPM-UHFFFAOYSA-N    		 Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCC
    c5ccccc5)CN; Cc1c(COc2ccc3nc(CN)c(NCCc4c
    cccc4)n3c2)cccc1c5ccccc5    		 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
    37356
    TK3    		 1 C36 H52 O3 InChI=1S/C36H52O3/c1-23(6
    -4-8-30(37)22-36-19-26-14
    -27(20-36)16-28(15-26)21-
    36)31-11-12-32-29(7-5-13-
    35(31,32)3)10-9-25-17-33(
    38)24(2)34(39)18-25/h9-10
    ,23,26-28,30-34,37-39H,2,
    5-7,11-22H2,1,3H3/b29-10+
    /t23-,26-,27+,28-,30+,31-
    ,32+,33-,34-,35-,36-/m1/s
    1;
    UFJLHOSCLNTAFF-ICORUNMPSA-N    		 C[C@H](CC#C[C@@H](CC12CC3CC(C1)CC(C3)C2)
    O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[
    C@H](C(=C)[C@@H](C6)O)O)C; C[CH](CC#C[CH
    ](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(
    CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6;
    C[C@H](CC#C[C@H](O)CC12CC3CC(CC(C3)C1)C2
    )[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@
    @H](O)C(=C)[C@H](O)C6; CC(CC#CC(CC12CC3C
    C(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C
    (=C)C(C6)O)O)C; OC6C(=C)\C(O)C/C(=C\C=C4
    /CCCC5(C)C(C(C)CC#CC(O)CC23CC1CC(CC(C1)C
    2)C3)CCC45)C6    		 (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    37357
    TK4    		 2 C12 H11 N O7 S2 InChI=1S/C12H11NO7S2/c1-7
    (14)13-10-6-5-8-9(12(10)2
    2(18,19)20)3-2-4-11(8)21(
    15,16)17/h2-6H,1H3,(H,13,
    14)(H,15,16,17)(H,18,19,2
    0);
    WGOQGHNONXFNJQ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=
    O)O; CC(=O)Nc1ccc2c(cccc2[S](O)(=O)=O)c1
    [S](O)(=O)=O; O=S(=O)(O)c1cccc2c1ccc(NC(
    =O)C)c2S(=O)(=O)O    		 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
    37358
    TK5    		 1 C34 H45 N7 O5 S InChI=1S/C34H45N7O5S/c1-4
    7(45,46)40-20-8-11-27(23-
    40)38-34(44)30(19-16-24-9
    -4-2-5-10-24)39-32(42)26-
    17-14-25(15-18-26)21-36-3
    3(43)29-22-37-41(31(29)35
    )28-12-6-3-7-13-28/h3,6-7
    ,12-15,17-18,22,24,27,30H
    ,2,4-5,8-11,16,19-21,23,3
    5H2,1H3,(H,36,43)(H,38,44
    )(H,39,42)/t27-,30+/m1/s1;
    GODYJVJUBKYVOU-OFSOJUDTSA-N    		 CS(=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2
    CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)
    c5ccccc5; CS(=O)(=O)N1CCCC(C1)NC(=O)C(CC
    C2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4
    N)c5ccccc5; C[S](=O)(=O)N1CCC[C@H](C1)NC
    (=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)
    c4cnn(c4N)c5ccccc5)cc3; C[S](=O)(=O)N1CC
    C[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3c
    cc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    37359
    TK6    		 1 C14 H18 O2 InChI=1S/C14H18O2/c15-14(
    16)10-11-7-8-12-5-3-1-2-4
    -6-13(12)9-11/h7-9H,1-6,1
    0H2,(H,15,16);
    UEYHGMIMELXAJU-UHFFFAOYSA-N    		 OC(=O)Cc1ccc2CCCCCCc2c1; c1cc2c(cc1CC(=O
    )O)CCCCCC2; O=C(O)Cc1cc2CCCCCCc2cc1    		 (5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
    37360
    TK7    		 6 C34 H52 N3 O11 P S InChI=1S/C34H52N3O11PS/c1
    -5-24(6-2)20-37(50(41,42)
    28-15-11-26(35)12-16-28)2
    1-31(38)30(36-34(39)48-32
    -22-44-33-29(32)17-18-43-
    33)19-25-9-13-27(14-10-25
    )45-23-49(40,46-7-3)47-8-
    4/h9-16,24,29-33,38H,5-8,
    17-23,35H2,1-4H3,(H,36,39
    )/t29-,30-,31+,32-,33+/m0
    /s1;
    BEYLPLHLWVCWJA-NKVOBILMSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc(N)cc4)cc1)OCC; CCC(CC)CN
    (CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O
    C2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc(cc4)N; CCO[P](=O)(COc1c
    cc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[C
    H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)
    cc1)OCC; C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)
    NC(=O)OC2COC3C2CCO3)(CN(CC(CC)CC)S(c4ccc
    (cc4)N)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    37361
    TK8
    ZINC000008551175    		 1 C5 H10 O6 InChI=1S/C5H10O6/c6-1-2(7
    )3(8)4(9)5(10)11/h2-4,6-9
    H,1H2,(H,10,11)/t2-,3+,4-
    /m1/s1;
    QXKAIJAYHKCRRA-FLRLBIABSA-N    		 OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O; C(C(
    C(C(C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH]
    (O)C(O)=O; C([C@H]([C@@H]([C@H](C(=O)O)O
    )O)O)O    		 D-xylonic acid;
    (2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid;
    (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid;
    xylonic acid
    37362
    TK9
    CHEMBL5077503
    ZINC000575440733    		 3 C21 H22 F3 N O4 InChI=1S/C21H22F3NO4/c1-3
    -14(20(27)28)10-13-4-6-15
    (7-5-13)19(26)25-12-16-8-
    9-17(29-2)11-18(16)21(22,
    23)24/h4-9,11,14H,3,10,12
    H2,1-2H3,(H,25,26)(H,27,2
    8)/t14-/m1/s1;
    VPAHYLNIDWFBPW-CQSZACIVSA-N    		 CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F
    )(F)F)C(O)=O; CC[C@H](Cc1ccc(cc1)C(=O)NC
    c2ccc(OC)cc2C(F)(F)F)C(O)=O; CC[C@H](Cc1
    ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O
    )O; CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(
    F)F)OC)C(=O)O    		 (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
    37363
    TKA    		 1 C35 H50 O3 InChI=1S/C35H50O3/c1-22(6
    -4-8-33(38)35-19-25-14-26
    (20-35)16-27(15-25)21-35)
    29-11-12-30-28(7-5-13-34(
    29,30)3)10-9-24-17-31(36)
    23(2)32(37)18-24/h9-10,22
    ,25-27,29-33,36-38H,2,5-7
    ,11-21H2,1,3H3/b28-10+/t2
    2-,25-,26+,27-,29-,30+,31
    -,32-,33-,34-,35-/m1/s1;
    RDOXAQMJPJCGHT-KJUWVWBVSA-N    		 CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4
    (CCCC5=CC=C6CC(C(=C)C(C6)O)O)C; C[CH](CC
    #C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH
    ]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)
    C6; C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C
    1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6
    C[C@@H](O)C(=C)[C@H](O)C6; OC6C(=C)\C(O)
    C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)C23CC1
    CC(CC(C1)C2)C3)CCC45)C6; C[C@H](CC#C[C@H
    ](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\
    5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](
    C6)O)O)C    		 (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    37364
    TKB    		 1 C29 H43 N7 O5 S InChI=1S/C29H43N7O5S/c1-3
    5-26(30)24(18-32-35)28(38
    )31-17-21-10-13-22(14-11-
    21)27(37)34-25(15-12-20-7
    -4-3-5-8-20)29(39)33-23-9
    -6-16-36(19-23)42(2,40)41
    /h10-11,13-14,18,20,23,25
    H,3-9,12,15-17,19,30H2,1-
    2H3,(H,31,38)(H,33,39)(H,
    34,37)/t23-,25+/m1/s1;
    MPUYKAMJRIAPDD-NOZRDPDXSA-N    		 Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)NC(CCC3
    CCCCC3)C(=O)NC4CCCN(C4)S(=O)(=O)C)N; Cn1
    ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCC
    C3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N;
    Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)N[C@@H]
    (CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)S(=O)(=
    O)C)N; Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@
    @H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](
    C)(=O)=O)c1N    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
    37365
    TKC    		 1 C15 H23 N6 O16 P3 InChI=1S/C15H23N6O16P3/c1
    6-6(15(25)26)1-2-8(22)35-
    39(29,30)37-40(31,32)36-3
    8(27,28)33-3-7-10(23)11(2
    4)14(34-7)21-5-20-9-12(17
    )18-4-19-13(9)21/h4-7,10-
    11,14,23-24H,1-3,16H2,(H,
    25,26)(H,27,28)(H,29,30)(
    H,31,32)(H2,17,18,19)/t6-
    ,7-,10-,11+,14-/m1/s1;
    QSUGRYKGICURGW-CMYFRRJGSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OC(=O)CCC(C(=O)O)N)O)O)
    N; N[CH](CCC(=O)O[P](O)(=O)O[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)OC(=O)CC[C@H](C(=O)O)N)O)
    O)N; N[C@H](CCC(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23)C(O)=O    		 (2~{R})-5-[[[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
    37366
    TKD    		 1 C36 H52 O3 InChI=1S/C36H52O3/c1-23(6
    -4-8-30(37)22-36-19-26-14
    -27(20-36)16-28(15-26)21-
    36)31-11-12-32-29(7-5-13-
    35(31,32)3)10-9-25-17-33(
    38)24(2)34(39)18-25/h9-10
    ,23,26-28,30-34,37-39H,2,
    5-7,11-22H2,1,3H3/b29-10+
    /t23-,26-,27+,28-,30-,31-
    ,32+,33-,34-,35-,36-/m1/s
    1;
    UFJLHOSCLNTAFF-OLECLGHFSA-N    		 OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)C
    C#CC(O)CC13CC2CC(C1)CC(C2)C3)CCC45)C6; C
    [C@H](CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2
    )[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@
    @H](O)C(=C)[C@H](O)C6; C[CH](CC#C[CH](O)
    CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[
    C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6; CC(C
    C#CC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CC
    CC5=CC=C6CC(C(=C)C(C6)O)O)C; C[C@H](CC#C
    [C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C
    @@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C
    @@H](C6)O)O)C    		 (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    37367
    TKE
    CHEMBL5083510    		 3 C15 H16 I N3 O2 S2 InChI=1S/C15H16IN3O2S2/c1
    6-12-3-5-13(6-4-12)19-15(
    22)18-10-9-11-1-7-14(8-2-
    11)23(17,20)21/h1-8H,9-10
    H2,(H2,17,20,21)(H2,18,19
    ,22);
    JUSYUNJKOKPYPO-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=S)Nc2ccc(cc2)I)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2
    )cc1    		 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
    37368
    TKF    		 2 C27 H23 F3 N6 O S InChI=1S/C27H23F3N6OS/c28
    -27(29,30)20-4-6-21(7-5-2
    0)36-15-22-24(34-36)32-16
    -33-25(22)35-10-1-2-19(14
    -35)26(37)31-13-17-3-8-23
    -18(12-17)9-11-38-23/h3-9
    ,11-12,15-16,19H,1-2,10,1
    3-14H2,(H,31,37)/t19-/m0/
    s1;
    RPVUYLFRBVBINJ-IBGZPJMESA-N    		 FC(F)(F)c1ccc(cc1)n2cc3c(ncnc3N4CCC[C@@H
    ](C4)C(=O)NCc5ccc6sccc6c5)n2; FC(F)(F)c1
    ccc(cc1)n2cc3c(ncnc3N4CCC[CH](C4)C(=O)NC
    c5ccc6sccc6c5)n2; c1cc(ccc1C(F)(F)F)n2cc
    3c(n2)ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6c
    (c5)ccs6; c1cc(ccc1C(F)(F)F)n2cc3c(n2)nc
    nc3N4CCCC(C4)C(=O)NCc5ccc6c(c5)ccs6; FC(
    F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)
    C(=O)NCc1cc2ccsc2cc1    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
    37369
    TKG    		 2 C10 H9 N5 O3 InChI=1S/C10H9N5O3/c1-4(1
    6)6-3-11-8-7(13-6)9(18)15
    -10(14-8)12-5(2)17/h3H,1-
    2H3,(H2,11,12,14,15,17,18
    );
    OMULKSTUKAPZMF-UHFFFAOYSA-N    		 CC(=O)NC1=Nc2ncc(nc2C(=O)N1)C(C)=O; CC(=
    O)c1cnc2c(n1)C(=O)NC(=N2)NC(=O)C; C(C)(N
    C1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O    		 1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
    37370
    TKH    		 1 C16 H9 Br F2 N2 O InChI=1S/C16H9BrF2N2O/c17
    -14-8-12(3-1-10(14)9-22)2
    1-6-5-20-16(21)13-4-2-11(
    18)7-15(13)19/h1-9H;
    JKGCXLJSFUMVNN-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3;
    c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O    		 [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
    37371
    TKI    		 1 C10 H16 N4 O2 InChI=1S/C10H16N4O2/c1-4-
    7-11-8(5-2)13-10(12-7)14(
    3)6-9(15)16/h4-6H2,1-3H3,
    (H,15,16);
    DXBUHNIKXJEPIB-UHFFFAOYSA-N    		 CCc1nc(nc(n1)N(C)CC(=O)O)CC; CCc1nc(CC)n
    c(n1)N(C)CC(O)=O    		 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid;
    2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)
    37372
    TKJ    		 1 C29 H30 F N O6 S2 InChI=1S/C29H30FNO6S2/c30
    -25-8-12-27(13-9-25)39(35
    ,36)29(16-17-31(21-29)28(
    32)23-14-18-38(33,34)19-1
    5-23)24-6-10-26(11-7-24)3
    7-20-22-4-2-1-3-5-22/h1-1
    3,23H,14-21H2/t29-/m0/s1;
    GHRPDEFVTTUXKB-LJAQVGFWSA-N    		 c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4C
    CS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F; c1cc
    c(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4C
    CS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F; Fc1c
    cc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[
    S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4; C5(C
    (=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc
    2ccccc2)cc3)CC4)CCS(CC5)(=O)=O; Fc1ccc(c
    c1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](
    =O)(=O)CC3)c4ccc(OCc5ccccc5)cc4    		 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
    37373
    TKK    		 1 C16 H10 Br2 N2 O InChI=1S/C16H10Br2N2O/c17
    -14-4-2-1-3-13(14)16-19-7
    -8-20(16)12-6-5-11(10-21)
    15(18)9-12/h1-10H;
    VPDSIMZNWBLFCE-UHFFFAOYSA-N    		 Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3; c1cc
    c(c(c1)c2nccn2c3ccc(c(c3)Br)C=O)Br    		 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
    37374
    TKL    		 0 C13 H25 N5 O2 InChI=1S/C13H25N5O2/c1-9(
    2)7-12(13(19)20)18-8-11(1
    6-17-18)10(15)5-3-4-6-14/
    h8-10,12H,3-7,14-15H2,1-2
    H3,(H,19,20)/t10-,12-/m0/
    s1;
    WSJIJIRRZCOJIG-JQWIXIFHSA-N    		 CC(C)C[C@@H](C(=O)O)n1cc(nn1)[C@H](CCCCN
    )N; CC(C)C[CH](n1cc(nn1)[CH](N)CCCCN)C(O
    )=O; CC(C)CC(C(=O)O)n1cc(nn1)C(CCCCN)N;
    O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O; CC(C)
    C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O    		 (2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
    37375
    TKM
    ZINC000221435259    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c12-9(
    13)8-1-4-10-11(8)7-2-5-14
    -6-3-7/h1,4,7H,2-3,5-6H2,
    (H,12,13);
    CXJSIUBTTAXWQT-UHFFFAOYSA-N    		 O=C(O)c1ccnn1C1CCOCC1; c1cnn(c1C(=O)O)C2
    CCOCC2; OC(=O)c1ccnn1C2CCOCC2    		 1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
    37376
    TKN    		 1 C30 H36 N2 O3 InChI=1S/C30H36N2O3/c1-34
    -27-20-13-15-22(28(27)30(
    33)35-2)14-7-5-3-4-6-12-2
    1-31-29-23-16-8-10-18-25(
    23)32-26-19-11-9-17-24(26
    )29/h6,8,10,12-13,15-16,1
    8,20H,3-5,7,9,11,14,17,19
    ,21H2,1-2H3,(H,31,32)/b12
    -6+;
    KDIOKACZYNILDI-WUXMJOGZSA-N    		 COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4cccc
    c24)cccc1OC; COc1cccc(c1C(=O)OC)CCCCC/C=
    C/CNc2c3ccccc3nc4c2CCCC4; COc1cccc(c1C(=
    O)OC)CCCCCC=CCNc2c3ccccc3nc4c2CCCC4; COC
    (=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)c
    ccc1OC    		 methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
    37377
    TKO
    CHEMBL5206530    		 1 C12 H8 Br N3 O InChI=1S/C12H8BrN3O/c13-7
    -3-4-9-8(6-7)11(16-12(14)
    15-9)10-2-1-5-17-10/h1-6H
    ,(H2,14,15,16);
    XDIROSBRBKJBMH-UHFFFAOYSA-N    		 Brc1cc2c(nc(N)nc2cc1)c1ccco1; c1cc(oc1)c
    2c3cc(ccc3nc(n2)N)Br; Nc1nc2ccc(Br)cc2c(
    n1)c3occc3    		 (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
    37378
    TKP    		 4 C27 H40 Cl N3 O5 InChI=1S/C27H40ClN3O5/c1-
    27(2,20-9-6-10-21(28)15-2
    0)17-36-26(35)31-23(13-18
    -7-4-3-5-8-18)25(34)30-22
    (16-32)14-19-11-12-29-24(
    19)33/h6,9-10,15,18-19,22
    -23,32H,3-5,7-8,11-14,16-
    17H2,1-2H3,(H,29,33)(H,30
    ,34)(H,31,35)/t19-,22-,23
    -/m0/s1;
    PQWRUFWLUCFVIF-VJBMBRPKSA-N    		 CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCN
    C2=O)CO)c3cccc(c3)Cl; CC(C)(COC(=O)N[C@@
    H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC
    2=O)c3cccc(Cl)c3; CC(C)(COC(=O)N[CH](CC1
    CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O)c3ccc
    c(Cl)c3; CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(
    CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl; CC(C)(C
    OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)CO)c3cccc(c3)Cl    		 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    37379
    TKQ
    CHEMBL5086423
    ZINC000071899320    		 3 C15 H16 I N3 O3 S InChI=1S/C15H16IN3O3S/c16
    -12-3-5-13(6-4-12)19-15(2
    0)18-10-9-11-1-7-14(8-2-1
    1)23(17,21)22/h1-8H,9-10H
    2,(H2,17,21,22)(H2,18,19,
    20);
    YBQBJSKPHKMSDH-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)Nc2ccc(cc2)I)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2
    )cc1    		 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
    37380
    TKR    		 1 C14 H21 N5 O6 S InChI=1S/C14H21N5O6S/c15-
    26(23,24)12-3-1-10(2-4-12
    )5-6-16-13(20)8-19-7-11(1
    7-18-19)9-25-14(21)22/h1-
    4,11,17-18H,5-9H2,(H,16,2
    0)(H,21,22)(H2,15,23,24);
    UIIITLOQDCCDMB-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(
    COC(O)=O)NN2)cc1    		 [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate
    37381
    TKS    		 2 C27 H40 Cl N3 O5 S InChI=1S/C27H40ClN3O5S/c1
    -27(2,19-9-6-10-20(28)15-
    19)16-36-26(35)31-21(13-1
    7-7-4-3-5-8-17)24(33)30-2
    2(25(34)37)14-18-11-12-29
    -23(18)32/h6,9-10,15,17-1
    8,21-22,25,34,37H,3-5,7-8
    ,11-14,16H2,1-2H3,(H,29,3
    2)(H,30,33)(H,31,35)/t18-
    ,21-,22-,25+/m0/s1;
    MEDRHFREPGGTSN-OPQSODGTSA-N    		 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@
    @H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(c3)
    Cl; CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[
    CH](C[CH]2CCNC2=O)[CH](O)S)c3cccc(Cl)c3;
    CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CC
    NC2=O)C(O)S)c3cccc(c3)Cl; CC(C)(COC(=O)N
    [C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CC
    NC2=O)[C@H](O)S)c3cccc(Cl)c3; C1C(CCCC1)
    CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(
    C)(C)c3cc(Cl)ccc3    		 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    37382
    TKT
    CHEMBL56564
    DB11699
    ZINC000100019233    		 18 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-19
    -11-6-7-12(19)9-13(8-11)2
    1-17(20)15-10-18-16-5-3-2
    -4-14(15)16/h2-5,10-13,18
    H,6-9H2,1H3/t11-,12+,13+;
    ZNRGQMMCGHDTEI-ITGUQSILSA-N    		 O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4; CN
    1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3c
    ccc4; CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cc
    cc4; CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c
    4ccccc34; CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)
    c3c[nH]c4ccccc34    		 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE;
    TROPISETRON
    37383
    TKV    		 4 C24 H36 Cl N3 O5 S InChI=1S/C24H36ClN3O5S/c1
    -14(2)10-18(21(30)27-19(2
    2(31)34)11-15-8-9-26-20(1
    5)29)28-23(32)33-13-24(3,
    4)16-6-5-7-17(25)12-16/h5
    -7,12,14-15,18-19,22,31,3
    4H,8-11,13H2,1-4H3,(H,26,
    29)(H,27,30)(H,28,32)/t15
    -,18-,19-,22+/m0/s1;
    FWBMORCRUXMTGS-SXTKRDDTSA-N    		 CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S;
    CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)
    CC(C)C)(c2cc(Cl)ccc2)C; CC(C)C[CH](NC(=O
    )OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2
    CCNC2=O)[CH](O)S; CC(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCNC1=O)[C@H](O)S)NC(=O)OCC(
    C)(C)c2cccc(c2)Cl; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl    		 N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    37384
    TKW
    ZINC000031490608    		 4 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -3(13)1-12(9(16)11-7)8-6(
    15)5(14)4(21-8)2-20-22(17
    ,18)19/h1,4-6,8,13-15H,2H
    2,(H2,10,11,16)(H2,17,18,
    19)/t4-,5-,6-,8-/m1/s1;
    QONOHPMEMVHOPP-UAKXSSHOSA-N    		 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)N)O; NC1=NC(=O)N(C=
    C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O
    )[C@H]2O; NC1=NC(=O)N(C=C1O)[CH]2O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]2O; C1=C(C(=NC(=
    O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O; O=P(
    O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O    		 5-hydroxycytidine 5'-(dihydrogen phosphate)
    37385
    TKX    		 2 C13 H8 Br Cl N2 O4 InChI=1S/C13H8BrClN2O4/c1
    4-9-4-13(11(6-18)16-5-9)2
    1-7-8-1-2-10(15)12(3-8)17
    (19)20/h1-6H,7H2;
    CNGABJMZUSIMFZ-UHFFFAOYSA-N    		 O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-]
    )=O; c1cc(c(cc1COc2cc(cnc2C=O)Br)[N+](=O
    )[O-])Cl; [O-][N+](=O)c1cc(COc2cc(Br)cnc
    2C=O)ccc1Cl    		 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
    37386
    TKY    		 7 C62 H79 F2 N9 O12 InChI=1S/C62H79F2N9O12/c1
    -39(67-5)58(75)69-55(62(2
    ,3)4)60(77)72-37-43-34-47
    (21-17-42(43)35-51(72)59(
    76)68-50-14-8-11-40-10-6-
    7-13-48(40)50)83-32-30-81
    -28-26-79-24-25-80-27-29-
    82-31-33-84-61(78)71-23-9
    -12-45(38-71)73-56(65)53(
    57(66)74)54(70-73)41-15-1
    9-46(20-16-41)85-52-22-18
    -44(63)36-49(52)64/h6-7,1
    0,13,15-22,34,36,39,45,50
    -51,55,67H,8-9,11-12,14,2
    3-33,35,37-38,65H2,1-5H3,
    (H2,66,74)(H,68,76)(H,69,
    75)/t39-,45+,50+,51-,55+/
    m0/s1;
    ZYNKGHHFEDYPKB-HQBWEIPVSA-N    		 CN[CH](C)C(=O)N[CH](C(=O)N1Cc2cc(OCCOCCO
    CCOCCOCCOC(=O)N3CCC[CH](C3)n4nc(c5ccc(Oc
    6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[CH]1C
    (=O)N[CH]7CCCc8ccccc78)C(C)(C)C; C(OCCOC
    COCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)
    =O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc
    4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)
    cc5F)cc6)n7)N)C8)=O; CC(C(=O)NC(C(=O)N1C
    c2cc(ccc2CC1C(=O)NC3CCCc4c3cccc4)OCCOCCO
    CCOCCOCCOC(=O)N5CCCC(C5)n6c(c(c(n6)c7ccc
    (cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC;
    C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(ccc2C[
    C@H]1C(=O)N[C@@H]3CCCc4c3cccc4)OCCOCCOCC
    OCCOCCOC(=O)N5CCC[C@H](C5)n6c(c(c(n6)c7c
    cc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)N
    C; CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(O
    CCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c
    5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2
    C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)
    C    		 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
    37387
    TKZ    		 1 C33 H39 N5 O10 S InChI=1S/C33H39N5O10S/c1-
    48-29(41)13-16-38-15-4-5-
    20-17-21(7-10-26(20)38)27
    -11-8-23(49-27)18-22(19-3
    4)30(42)35-14-3-2-6-24(31
    (43)44)36-33(47)37-25(32(
    45)46)9-12-28(39)40/h7-8,
    10-11,17-18,24-25H,2-6,9,
    12-16H2,1H3,(H,35,42)(H,3
    9,40)(H,43,44)(H,45,46)(H
    2,36,37,47)/b22-18+/t24-,
    25-/m0/s1;
    UBYIMALNFXGAEL-ITFMGPALSA-N    		 COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)\C=C(/
    C#N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(O)=O; COC(=O)CCN1CCCc2c1ccc(
    c2)c3ccc(s3)/C=C(\C#N)/C(=O)NCCCC[C@@H](
    C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; CO
    C(=O)CCN1CCCc2c1ccc(c2)c3ccc(s3)C=C(C#N)
    C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O; COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)C
    =C(C#N)C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)
    =O)C(O)=O)C(O)=O    		 (((S)-1-carboxy-5-((E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-L-glutamic acid;
    (2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
    (2S)-2-[[(2S)-6-[[(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
    Glu-490;
    DXJ30
    37388
    TL    		 12 Tl InChI=1S/Tl/q+1;
    ZLUSCZLCHQSJRU-UHFFFAOYSA-N    		 [Tl+] THALLIUM (I) ION
    37389
    TL0    		 2 C33 H43 F N6 O4 S InChI=1S/C33H43FN6O4S/c1-
    22(2)17-24-5-8-27(9-6-24)
    45(42,43)35-13-16-39-14-1
    1-25(12-15-39)19-40-20-30
    (37-38-40)31-28-18-26(34)
    7-10-29(28)36-32(31)33(41
    )44-21-23(3)4/h5-10,18,20
    ,22-23,25,35-36H,11-17,19
    ,21H2,1-4H3;
    QKGAAGZCWIKTJD-UHFFFAOYSA-N    		 CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4C
    CN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn
    3; CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2
    )Cn3cc(nn3)c4c5cc(ccc5[nH]c4C(=O)OCC(C)C
    )F    		 2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate
    37390
    TL1
    DB04790
    ZINC000003990712    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-3-1-5-13(7-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-6-2-4-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    IBIUTOFGXGGVKQ-XMTFNYHQSA-N    		 O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=
    [N@H])N)ccc2)C4OC3; NC(=N)c1cccc(O[CH]2C
    O[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1
    ; NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO
    [C@H]23)Oc4cccc(c4)C(N)=N)c1; c1cc(cc(c1
    )OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N;
    c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@
    H]3Oc4cccc(c4)C(=N)N)C(=N)N    		 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
    37391
    TL2
    DB04791
    ZINC000001491358    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-4-6-13(7-5-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-3-1-2-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17+,18+/m0/s1;
    DKBAWRNTUZFJKV-BSDSXHPESA-N    		 [H]N=C(c1ccc(cc1)OC2COC3C2OCC3Oc4cccc(c4
    )C(=N)N)N; O(c1ccc(C(=[N@H])N)cc1)C3C4OC
    C(Oc2cc(C(=[N@H])N)ccc2)C4OC3; NC(=N)c1c
    cc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4c
    ccc(c4)C(N)=N)cc1; [H]/N=C(\c1ccc(cc1)O[
    C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4cccc(c4)C
    (=N)N)/N; NC(=N)c1ccc(O[CH]2CO[CH]3[CH](
    CO[CH]23)Oc4cccc(c4)C(N)=N)cc1    		 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
    37392
    TL3
    DB04792
    ZINC000012504513    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-1-5-13(6-2-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-7-3-12(4-8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    CDEVHSIVANGYRI-XMTFNYHQSA-N    		 NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)O
    c4ccc(cc4)C(N)=N)cc1; O(c1ccc(C(=[N@H])N
    )cc1)C3C4OCC(Oc2ccc(C(=[N@H])N)cc2)C4OC3
    ; c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc
    4)C(=N)N; c1cc(ccc1C(=N)N)O[C@H]2CO[C@H]
    3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N; NC(=N
    )c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)
    Oc4ccc(cc4)C(N)=N)cc1    		 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL
    37393
    TL4
    DB04793
    ZINC000003990709    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-4-6-13(7-5-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-3-1-2-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    DKBAWRNTUZFJKV-XMTFNYHQSA-N    		 NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@
    H]23)Oc4cccc(c4)C(N)=N)cc1; c1cc(cc(c1)O
    [C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)
    C(=N)N)C(=N)N; c1cc(cc(c1)OC2COC3C2OCC3O
    c4ccc(cc4)C(=N)N)C(=N)N; O(c1ccc(C(=[N@H
    ])N)cc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4
    OC3; NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH
    ]23)Oc4cccc(c4)C(N)=N)cc1    		 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL
    37394
    TL5
    DB08627
    ZINC000053160904    		 3 C12 H16 O2 S InChI=1S/C12H16O2S/c1-5-6
    -8(2)7-12(4)10(13)9(3)11(
    14)15-12/h5-7,13H,1-4H3/b
    6-5+,8-7+/t12-/m1/s1;
    FVTQYHVYLPKMOX-SJFBBLFCSA-N    		 CC=CC(=CC1(C(=C(C(=O)S1)C)O)C)C; C/C=C/C
    (C)=C/[C@@]1(C)SC(=O)C(=C1O)C; O=C1SC(/C
    =C(/C=C/C)C)(C(O)=C1C)C; C\C=C\C(=C\[C@@
    ]1(C(=C(C(=O)S1)C)O)C)\C; CC=CC(C)=C[C]1
    (C)SC(=O)C(=C1O)C    		 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE
    37395
    TL6
    DB08628    		 3 C10 H12 O2 S InChI=1S/C10H12O2S/c1-4-5
    -6-10(3)8(11)7(2)9(12)13-
    10/h4-6,11H,1H2,2-3H3/b6-
    5+/t10-/m1/s1;
    TXGVAQMIEXZDPM-BRAIEQGRSA-N    		 CC1=C(O)[C@](C)(SC1=O)\C=C\C=C; O=C1SC(/
    C=C/C=C)(C(O)=C1C)C; CC1=C(C(SC1=O)(C)C=
    CC=C)O; CC1=C(O)[C](C)(SC1=O)C=CC=C; CC1
    =C([C@@](SC1=O)(C)\C=C\C=C)O    		 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
    37396
    TL7    		 4 C58 H65 F2 N11 O8 InChI=1S/C58H65F2N11O8/c1
    -33(63-5)54(73)67-51(58(2
    ,3)4)56(75)70-29-37-24-43
    (21-17-36(37)25-47(70)55(
    74)66-46-14-8-11-34-10-6-
    7-13-44(34)46)77-31-39-27
    -65-40(28-64-39)32-78-57(
    76)69-23-9-12-41(30-69)71
    -52(61)49(53(62)72)50(68-
    71)35-15-19-42(20-16-35)7
    9-48-22-18-38(59)26-45(48
    )60/h6-7,10,13,15-22,24,2
    6-28,33,41,46-47,51,63H,8
    -9,11-12,14,23,25,29-32,6
    1H2,1-5H3,(H2,62,72)(H,66
    ,74)(H,67,73)/t33-,41+,46
    +,47-,51+/m0/s1;
    PTEVOZUKHQQUNI-DLUJOBAXSA-N    		 CC(C(=O)NC(C(=O)N1Cc2cc(ccc2CC1C(=O)NC3C
    CCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6CCCC(C6
    )n7c(c(c(n7)c8ccc(cc8)Oc9ccc(cc9F)F)C(=O
    )N)N)C(C)(C)C)NC; CN[CH](C)C(=O)N[CH](C(
    =O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[CH](C4)n
    5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N
    )cn3)ccc2C[CH]1C(=O)N[CH]8CCCc9ccccc89)C
    (C)(C)C; CN[C@@H](C)C(=O)N[C@H](C(=O)N1C
    c2cc(OCc3cnc(COC(=O)N4CCC[C@H](C4)n5nc(c
    6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)
    ccc2C[C@H]1C(=O)N[C@@H]8CCCc9ccccc89)C(C
    )(C)C; c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(
    C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(
    COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8cc
    c(F)cc8F)C(N)=O)N)=O)cn9)=O; C[C@@H](C(=
    O)N[C@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[
    C@@H]3CCCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6
    CCC[C@H](C6)n7c(c(c(n7)c8ccc(cc8)Oc9ccc(
    cc9F)F)C(=O)N)N)C(C)(C)C)NC    		 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
    37397
    TL8    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-21
    -16-11-15(8-7-14(16)12-20
    )19-10-9-18-17(19)13-5-3-
    2-4-6-13/h2-12H,1H3;
    QSSROHHADMESKH-UHFFFAOYSA-N    		 COc1cc(ccc1C=O)n2ccnc2c3ccccc3 2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
    37398
    TLA
    CHEMBL1236315
    DB09459
    ZINC000000895301    		 8 C4 H6 O6 InChI=1S/C4H6O6/c5-1(3(7)
    8)2(6)4(9)10/h1-2,5-6H,(H
    ,7,8)(H,9,10)/t1-,2-/m1/s
    1;
    FEWJPZIEWOKRBE-JCYAYHJZSA-N    		 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O; O=C(O)C
    (O)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O
    [CH]([CH](O)C(O)=O)C(O)=O; O[C@H]([C@@H]
    (O)C(O)=O)C(O)=O    		 L(+)-TARTARIC ACID
    37399
    TLB
    ZINC000058633053    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(15)12-8(5)14)9-7
    -11(16,4-20-7)6(22-9)3-21
    -23(17,18)19/h2,6-7,9,16H
    ,3-4H2,1H3,(H,12,14,15)(H
    2,17,18,19)/t6-,7-,9-,11-
    /m1/s1;
    PZOSKPASRDLNLU-LUQPRHOASA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CO3
    )([C@H](O2)COP(=O)(O)O)O; CC1=CN([CH]2O[
    CH](CO[P](O)(O)=O)[C]3(O)CO[CH]23)C(=O)N
    C1=O; CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@]3(O)CO[C@H]23)C(=O)NC1=O; CC1=CN(C(
    =O)NC1=O)C2C3C(CO3)(C(O2)COP(=O)(O)O)O;
    O=C1C(=CN(C(=O)N1)C3OC(C2(O)COC23)COP(=O
    )(O)O)C    		 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE
    37400
    TLC
    ZINC000058633054    		 0 C12 H17 N2 O9 P InChI=1S/C12H17N2O9P/c1-6
    -4-14(11(16)13-9(6)15)10-
    8-12(17,2-3-21-8)7(23-10)
    5-22-24(18,19)20/h4,7-8,1
    0,17H,2-3,5H2,1H3,(H,13,1
    5,16)(H2,18,19,20)/t7-,8-
    ,10-,12-/m1/s1;
    GYCSZLSGLYHOGR-FWSPBBIJSA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3
    (O)CCO[C@H]23)C(=O)NC1=O; CC1=CN(C(=O)NC
    1=O)[C@H]2[C@@H]3[C@@](CCO3)([C@H](O2)CO
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)C2C3C(CCO
    3)(C(O2)COP(=O)(O)O)O; O=C1C(=CN(C(=O)N1
    )C3OC(C2(O)CCOC23)COP(=O)(O)O)C; CC1=CN(
    [CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CCO[CH]2
    3)C(=O)NC1=O    		 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE;
    [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
    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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