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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
    38201
    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
    38202
    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
    38203
    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
    38204
    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
    38205
    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
    38206
    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
    38207
    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
    38208
    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
    38209
    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)
    38210
    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
    38211
    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
    38212
    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
    38213
    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
    38214
    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
    38215
    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
    38216
    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
    38217
    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
    38218
    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
    38219
    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
    38220
    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
    38221
    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
    38222
    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
    38223
    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
    38224
    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
    38225
    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
    38226
    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
    38227
    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
    38228
    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
    38229
    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
    38230
    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
    38231
    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
    38232
    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
    38233
    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
    38234
    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
    38235
    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
    38236
    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
    38237
    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
    38238
    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
    38239
    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
    38240
    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
    38241
    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
    38242
    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)
    38243
    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
    38244
    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
    38245
    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
    38246
    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
    38247
    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
    38248
    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
    38249
    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
    38250
    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
    38251
    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
    38252
    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
    38253
    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
    38254
    TKU    		 3 C24 H38 O4 InChI=1S/C24H38O4/c1-5-9-
    13-19(7-3)17-27-23(25)21-
    15-11-12-16-22(21)24(26)2
    8-18-20(8-4)14-10-6-2/h11
    -12,15-16,19-20H,5-10,13-
    14,17-18H2,1-4H3/t19-,20+;
    BJQHLKABXJIVAM-BGYRXZFFSA-N    		 CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](C
    C)CCCC; CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC
    (CC)CCCC; CCCC[C@@H](CC)COC(=O)c1ccccc1C
    (=O)OC[C@@H](CC)CCCC    		 ~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate;
    Bis(2-ethylhexyl) phthalate;
    Diethylhexyl phthalate;
    1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
    38255
    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
    38256
    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)
    38257
    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
    38258
    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
    38259
    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
    38260
    TL    		 12 Tl InChI=1S/Tl/q+1;
    ZLUSCZLCHQSJRU-UHFFFAOYSA-N    		 [Tl+] THALLIUM (I) ION
    38261
    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
    38262
    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
    38263
    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
    38264
    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
    38265
    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
    38266
    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
    38267
    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
    38268
    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
    38269
    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
    38270
    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
    38271
    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
    38272
    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
    38273
    TLD
    ZINC000000391963    		 1 C7 H8 S2 InChI=1S/C7H8S2/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    NIAAGQAEVGMHPM-UHFFFAOYSA-N    		 Cc1ccc(c(c1)S)S; Cc1ccc(S)c(S)c1; Sc1ccc
    (cc1S)C    		 4-methylbenzene-1,2-dithiol;
    Toluene-3,4-dithiol
    38274
    TLE
    CHEMBL4546066
    ZINC000095921192    		 2 C12 H16 O2 S InChI=1S/C12H16O2S/c1-5-8
    (3)7-12(4)10(13)9(6-2)11(
    14)15-12/h5,7,13H,1,6H2,2
    -4H3/b8-7+/t12-/m1/s1;
    JXKINNHBIPAUJR-ABZNLYFFSA-N    		 CCC1=C(C(SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C
    =C(/C=C)C)(C(O)=C1CC)C; CCC1=C(O)[C](C)(
    SC1=O)C=C(C)C=C; CCC1=C([C@@](SC1=O)(C)/
    C=C(\C)/C=C)O; CCC1=C(O)[C@](C)(SC1=O)/C
    =C(C)/C=C    		 (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    38275
    TLF
    CHEMBL121626
    DB09216
    ZINC000000002188    		 9 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c1-9
    -11(15)6-4-8-12(9)16-13-7
    -3-2-5-10(13)14(17)18/h2-
    8,16H,1H3,(H,17,18);
    YEZNLOUZAIOMLT-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)Nc2ccccc2C(=O)O; Cc1c(Cl)cc
    cc1Nc2ccccc2C(O)=O; Clc2cccc(Nc1ccccc1C(
    =O)O)c2C    		 2-[(3-chloro-2-methylphenyl)amino]benzoic acid;
    Tolfenamic acid
    38276
    TLG
    ZINC000103558176    		 4 C12 H14 O3 S InChI=1S/C12H14O3S/c1-5-7
    (2)6-12(4)10(14)9(8(3)13)
    11(15)16-12/h5-6,14H,1H2,
    2-4H3/b7-6-/t12-/m1/s1;
    UBMUOEDBRIIXFH-ZHRWSRJISA-N    		 C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C
    =C; CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C
    =C; CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C;
    CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C; O=
    C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C    		 (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    38277
    TLH
    CHEMBL4454335
    ZINC000095920523    		 2 C12 H11 F3 O3 S InChI=1S/C12H11F3O3S/c1-4
    -6(2)5-11(3)8(16)7(10(18)
    19-11)9(17)12(13,14)15/h4
    -5,16H,1H2,2-3H3/b6-5+/t1
    1-/m1/s1;
    GYCDWYUIZVRBIM-MVIFTORASA-N    		 CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C
    =C; C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)
    (F)F)O)C)/C=C; C\C(C=C)=C/[C@@]1(C)SC(=O
    )C(=C1O)C(=O)C(F)(F)F; FC(F)(F)C(=O)C=1C
    (=O)SC(/C=C(/C=C)C)(C=1O)C; CC(C=C)=C[C]
    1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F    		 (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
    38278
    TLI
    CHEMBL463763
    DB12025
    ZINC000008234271    		 8 C20 H24 O6 InChI=1S/C20H24O6/c1-8(2)
    18-13(25-18)14-20(26-14)1
    7(3)5-4-9-10(7-23-15(9)21
    )11(17)6-12-19(20,24-12)1
    6(18)22/h8,11-14,16,22H,4
    -7H2,1-3H3/t11-,12-,13-,1
    4-,16+,17-,18-,19+,20+/m0
    /s1;
    DFBIRQPKNDILPW-CIVMWXNOSA-N    		 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(
    C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C
    @@H]2O; CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@
    ]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([
    C@@H]2O)O7)COC6=O)C; CC(C)C12C(O1)C3C4(O
    3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C; CC(
    C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(CO
    C6=O)[CH]5C[CH]7O[C]47[CH]2O; CC(C)C12OC
    1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O    		 triptolide;
    (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
    38279
    TLJ
    CHEMBL4437030
    ZINC000095921208    		 2 C13 H18 O2 S InChI=1S/C13H18O2S/c1-5-7
    -10-11(14)13(4,16-12(10)1
    5)8-9(3)6-2/h6,8,14H,2,5,
    7H2,1,3-4H3/b9-8+/t13-/m1
    /s1;
    FWXFBNQENPGUSS-MMQHEFTJSA-N    		 CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C; CCCC1=
    C([C@@](SC1=O)(C)/C=C(\C)/C=C)O; CCCC1=C
    (O)[C@](C)(SC1=O)/C=C(C)/C=C; O=C1SC(/C=
    C(/C=C)C)(C(O)=C1CCC)C; CCCC1=C(C(SC1=O)
    (C)C=C(C)C=C)O    		 (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
    38280
    TLK    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-21
    -16-11-13(12-20)7-8-15(16
    )19-10-9-18-17(19)14-5-3-
    2-4-6-14/h2-12H,1H3;
    VPVOFFUNHDIJQI-UHFFFAOYSA-N    		 COc1cc(ccc1n2ccnc2c3ccccc3)C=O; COc1cc(C
    =O)ccc1n2ccnc2c3ccccc3    		 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
    38281
    TLL
    ZINC000098209452    		 5 C25 H32 N8 O9 InChI=1S/C25H32N8O9/c1-33
    -14(11-28-20-19(33)22(38)
    32-25(26)31-20)10-27-13-4
    -2-12(3-5-13)21(37)30-16(
    24(41)42)6-8-17(34)29-15(
    23(39)40)7-9-18(35)36/h2-
    5,14-16,27H,6-11H2,1H3,(H
    ,29,34)(H,30,37)(H,35,36)
    (H,39,40)(H,41,42)(H4,26,
    28,31,32,38)/t14-,15-,16-
    /m0/s1;
    VNEFZDDORGCJSD-JYJNAYRXSA-N    		 CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; CN1C(CNC2=C1C(=O)N=C(N2)N)
    CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C
    (=O)O)C(=O)O; CN1[C@@H](CNc2ccc(cc2)C(=O
    )N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)
    C(O)=O)CNC3=C1C(=O)N=C(N)N3; O=C(O)C(NC(
    =O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C
    (=O)N=C(NC=3NC2)N)C)CCC(=O)O; CN1[CH](CN
    c2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)
    =O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3    		 N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    38282
    TLM
    CHEMBL399043
    DB04302
    ZINC000004099011    		 19 C11 H14 O2 S InChI=1S/C11H14O2S/c1-5-7
    (2)6-11(4)9(12)8(3)10(13)
    14-11/h5-6,12H,1H2,2-4H3/
    b7-6+/t11-/m1/s1;
    SYQNUQSGEWNWKV-XUIVZRPNSA-N    		 CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C; CC1=
    C([C@@](SC1=O)(C)\C=C(/C)\C=C)O; CC1=C(C
    (SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C=C(/C=C)
    C)(C(O)=C1C)C; CC(C=C)=C[C]1(C)SC(=O)C(=
    C1O)C    		 THIOLACTOMYCIN;
    4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE
    38283
    TLN
    ZINC000034931654    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(16)12-8(5)15)9-6
    -7(14)11(22-9,3-20-6)4-21
    -23(17,18)19/h2,6-7,9,14H
    ,3-4H2,1H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7+,9-,11-
    /m1/s1;
    BXKGBLDLIZEIJX-YRCORFKGSA-N    		 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O
    )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O
    )CO[P](O)(O)=O)C(=O)NC1=O; O=C1C(=CN(C(=
    O)N1)C3OC2(C(O)C3OC2)COP(=O)(O)O)C; CC1=
    CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O
    2)(CO3)COP(=O)(O)O)O; CC1=CN([C@@H]2O[C@
    ]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)
    NC1=O    		 [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
    38284
    TLO
    ZINC000058633056    		 17 C16 H20 N2 O11 P2 InChI=1S/C16H20N2O11P2/c1
    -10-8-18(16(21)17-15(10)2
    0)14-7-12(19)13(27-14)9-2
    6-30(22,23)29-31(24,25)28
    -11-5-3-2-4-6-11/h2-6,8,1
    2-14,19H,7,9H2,1H3,(H,22,
    23)(H,24,25)(H,17,20,21)/
    t12-,13+,14+/m0/s1;
    BANJVYKYIQPYKP-BFHYXJOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]
    (=O)(O)O[P@@](=O)(O)Oc3ccccc3)O; CC1=CN(
    C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)
    Oc3ccccc3)O; CC1=CN([C@H]2C[C@H](O)[C@@H
    ](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(
    =O)NC1=O; O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3
    OC(N2C(=O)NC(=O)C(=C2)C)CC3O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine;
    thymidine diphosphate phenol
    38285
    TLP
    DB03576    		 3 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -11(16)9(4-14-10(7(2)15)1
    2(17)18)8(3-13-6)5-22-23(
    19,20)21/h3,7,10,14-16H,4
    -5H2,1-2H3,(H,17,18)(H2,1
    9,20,21);
    IZWQBQLGLAKRMN-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)
    O)O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O
    )C(O)C; CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(
    O)=O)C(O)=O    		 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID;
    N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
    38286
    TLQ    		 1 C20 H14 N2 O InChI=1S/C20H14N2O/c23-14
    -16-10-11-19(18-9-5-4-8-1
    7(16)18)22-13-12-21-20(22
    )15-6-2-1-3-7-15/h1-14H;
    JHRQNTBVKVZKLW-UHFFFAOYSA-N    		 O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14; c1cc
    c(cc1)c2nccn2c3ccc(c4c3cccc4)C=O    		 4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde
    38287
    TLR    		 1 C21 H19 F3 N4 O4 InChI=1S/C21H19F3N4O4/c1-
    32-16-10-12(6-8-25-16)7-9
    -26-19(30)17-18(29)20(31)
    28-15(27-17)11-13-4-2-3-5
    -14(13)21(22,23)24/h2-6,8
    ,10,29H,7,9,11H2,1H3,(H,2
    6,30)(H,27,28,31);
    HQLCGOWZNYRHNI-UHFFFAOYSA-N    		 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)N
    CCc1ccnc(OC)c1; COc1cc(CCNC(=O)C2=C(O)C(
    =O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1; COc1cc
    (ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3
    C(F)(F)F)O    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
    38288
    TLS
    CHEMBL1017
    DB00966
    ZINC000001530886    		 1 C33 H30 N4 O2 InChI=1S/C33H30N4O2/c1-4-
    9-30-35-31-21(2)18-24(32-
    34-27-12-7-8-13-28(27)36(
    32)3)19-29(31)37(30)20-22
    -14-16-23(17-15-22)25-10-
    5-6-11-26(25)33(38)39/h5-
    8,10-19H,4,9,20H2,1-3H3,(
    H,38,39);
    RMMXLENWKUUMAY-UHFFFAOYSA-N    		 CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=
    O)O)c5nc6ccccc6n5C)C; O=C(O)c1ccccc1c2cc
    c(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n
    6C; CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc
    cc4C(O)=O)c5nc6ccccc6n5C    		 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid;
    Telmisartan
    38289
    TLT
    CHEMBL1020
    DB00500
    ZINC000000002191    		 1 C15 H15 N O3 InChI=1S/C15H15NO3/c1-10-
    3-5-11(6-4-10)15(19)13-8-
    7-12(16(13)2)9-14(17)18/h
    3-8H,9H2,1-2H3,(H,17,18);
    UPSPUYADGBWSHF-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O; O=C(O
    )Cc2ccc(C(=O)c1ccc(cc1)C)n2C; Cn1c(CC(O)
    =O)ccc1C(=O)c2ccc(C)cc2    		 Tolmetin
    38290
    TLV    		 0 C15 H11 Cl4 N O4 InChI=1S/C15H11Cl4NO4/c16
    -8-4-7(5-9(17)13(8)21)24-
    14-10(18)1-6(2-11(14)19)3
    -12(20)15(22)23/h1-2,4-5,
    12,21H,3,20H2,(H,22,23)/t
    12-/m0/s1;
    VBDWMIRCJMLUKR-LBPRGKRZSA-N    		 c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[
    C@@H](C(=O)O)N; N[C@@H](Cc1cc(Cl)c(Oc2cc
    (Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O; c1c(cc(c
    (c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)O)
    N; N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2
    )c(Cl)c1)C(O)=O    		 (2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
    38291
    TLW    		 0 C8 H14 O7 InChI=1S/C8H14O7/c9-2-4(1
    1)7-6(12)3(10)1-5(15-7)8(
    13)14/h3-7,9-12H,1-2H2,(H
    ,13,14)/t3-,4-,5-,6-,7-/m
    1/s1;
    ANWKOKWAJKGXFO-NYMZXIIRSA-N    		 OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=
    O; OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@
    H]1O)C(O)=O; C1C(C(C(OC1C(=O)O)C(CO)O)O)
    O; C1[C@H]([C@H]([C@H](O[C@H]1C(=O)O)[C@
    @H](CO)O)O)O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    38292
    TLX
    DB08629
    ZINC000033821533    		 0 C13 H27 N3 InChI=1S/C13H27N3/c1-11(2
    )9-12(14)10-16-8-4-7-15-6
    -3-5-13(15)16/h11-13H,3-1
    0,14H2,1-2H3/t12-,13+/m0/
    s1;
    SOQLOPQBSFMPNJ-QWHCGFSZSA-N    		 CC(C)C[C@H](N)CN1CCCN2CCC[C@@H]12; CC(C)
    CC(CN1CCCN2C1CCC2)N; CC(C)C[C@@H](C[N@@]
    1CCC[N@]2[C@H]1CCC2)N; CC(C)C[CH](N)CN1C
    CCN2CCC[CH]12; N21CCCC1N(CCC2)CC(N)CC(C)
    C    		 N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
    38293
    TLY
    ZINC000098209453    		 0 C8 H16 N2 O2 S InChI=1S/C8H16N2O2S/c1-6(
    13)10-5-3-2-4-7(9)8(11)12
    /h7H,2-5,9H2,1H3,(H,10,13
    )(H,11,12)/t7-/m0/s1;
    SLVMGVMSUOULGW-ZETCQYMHSA-N    		 CC(=S)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCCNC(
    =S)C; CC(=S)NCCCC[C@@H](C(=O)O)N; CC(=S)
    NCCCC[CH](N)C(O)=O; CC(=S)NCCCC[C@H](N)C
    (O)=O    		 (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid;
    6-N-thiolacetyl-L-lysine
    38294
    TLZ
    ZINC000018010484    		 6 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4-,5-,6+/m1/s
    1;
    FBPFZTCFMRRESA-KAZBKCHUSA-N    		 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;
    C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O    		 D-altritol;
    D-talitol
    38295
    TM0
    ZINC000021813802    		 1 C11 H13 N3 O InChI=1S/C11H13N3O/c1-8(1
    2)11-13-10(14-15-11)7-9-5
    -3-2-4-6-9/h2-6,8H,7,12H2
    ,1H3/t8-/m1/s1;
    TXLVGLOXMNZBCL-MRVPVSSYSA-N    		 CC(c1nc(no1)Cc2ccccc2)N; C[CH](N)c1onc(C
    c2ccccc2)n1; C[C@H](c1nc(no1)Cc2ccccc2)N
    ; C[C@@H](N)c1onc(Cc2ccccc2)n1; CC(N)c1n
    c(Cc2ccccc2)no1    		 (1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
    38296
    TM1    		 6 C16 H15 N8 O13 P InChI=1S/C16H15N8O13P/c17
    -13-10-14(19-4-18-13)21(5
    -20-10)15-12-11(7(35-15)3
    -34-38(31,32)33)36-16(37-
    12)8(23(27)28)1-6(22(25)2
    6)2-9(16)24(29)30/h1-2,4-
    7,11-12,15H,3H2,(H2,17,18
    ,19)(H2,31,32,33)/t6?,7-,
    11-,12-,15-,16-/m1/s1;
    OHPXFACYTRBVRA-DLHKNTDHSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O
    )OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[
    O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc12)[CH]
    3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)
    C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[
    N+]([O-])=O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34
    )C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O
    )[N+]([O-])=O; [O-][N+](=O)C5=CC([N+]([O
    -])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n
    2c3ncnc(N)c3nc2)COP(=O)(O)O; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=
    O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+
    ](=O)[O-])[N+](=O)[O-])N    		 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
    38297
    TM2
    ZINC000058650437    		 0 C12 H20 N3 O12 P S InChI=1S/C12H20N3O12PS/c1
    6-8-7(5-26-28(20,21)22)27
    -11(9(8)17)15-4-6(10(18)1
    4-12(15)19)3-13-1-2-29(23
    ,24)25/h4,7-9,11,13,16-17
    H,1-3,5H2,(H,14,18,19)(H2
    ,20,21,22)(H,23,24,25)/t7
    -,8-,9-,11-/m1/s1;
    PZGIUONZFMAONE-TURQNECASA-N    		 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)CNCCS(=O)(=O)O; O
    [CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; O[C@H]1[
    C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; C1=C(C(=
    O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)CNC
    CS(=O)(=O)O; O=S(=O)(O)CCNCC=1C(=O)NC(=O
    )N(C=1)C2OC(C(O)C2O)COP(=O)(O)O    		 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate)
    38298
    TM3
    CHEMBL408963
    ZINC000029134397    		 3 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-23
    -6-9-26(5-3-16-39)28(19-2
    3)34-21-25-8-10-27-30(20-
    25)38(22-29-31(40)11-7-24
    (2)35-29)32(36-27)33-12-4
    -13-37-14-17-41-18-15-37/
    h6-11,19-20,34,39-40H,3-5
    ,12-18,21-22H2,1-2H3,(H,3
    3,36);
    DKORMNNYNRPTBJ-UHFFFAOYSA-N    		 Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(
    Cc5nc(C)ccc5O)c3c2)c1; Cc1ccc(c(c1)NCc2c
    cc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)
    C)O)CCCO    		 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol;
    TMC353121
    38299
    TM4
    CHEMBL1650615
    ZINC000002573195    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-6(7
    )5(9)2-3-8-4/h2-3,7H,1H3;
    GKLSXUGPECNEMX-UHFFFAOYSA-N    		 CC1=C(O)C(=S)C=CO1; CC1=C(C(=S)C=CO1)O;
    S=C1C(O)=C(OC=C1)C    		 3-hydroxy-2-methyl-4H-pyran-4-thione
    38300
    TM5    		 0 C30 H52 O23 S3 InChI=1S/C30H52O23S3/c31-
    1-6-11(36)12(37)20(45)29(
    50-6)55-24-9(4-34)48-27(1
    8(43)15(24)40)53-23-8(3-3
    3)51-30(21(46)14(23)39)56
    -25-10(5-35)47-26(17(42)1
    6(25)41)52-22-7(2-32)49-2
    8(54)19(44)13(22)38/h6-46
    ,54H,1-5H2/t6-,7-,8-,9-,1
    0-,11-,12+,13-,14-,15-,16
    -,17-,18-,19-,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30-/m1/s1;
    HQMKYAZGNUQLJB-DCFYERRSSA-N    		 OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[C
    H](O)[CH]1O; C(C1C(C(C(C(O1)SC2C(OC(C(C2
    O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C
    (OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O; OC[C@
    H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](
    O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H]
    (O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@H
    ](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@
    @H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S
    [C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[
    C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S)C
    O)CO)CO)CO)O)O)O)O; S(C2C(OC(OC1C(O)C(O)
    C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(S
    C3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO    		 THIO-MALTOPENTAOSE
    38301
    TM6    		 0 C36 H62 O28 S3 InChI=1S/C36H62O28S3/c37-
    1-7-13(43)14(44)23(53)34(
    60-7)66-29-11(5-41)58-32(
    21(51)18(29)48)64-27-9(3-
    39)62-36(25(55)16(27)46)6
    7-30-12(6-42)59-33(22(52)
    19(30)49)63-26-8(2-38)61-
    35(24(54)15(26)45)65-28-1
    0(4-40)57-31(56)20(50)17(
    28)47/h7-56H,1-6H2/t7-,8-
    ,9-,10-,11-,12-,13-,14+,1
    5-,16-,17-,18-,19-,20-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+,32-,33-,
    34-,35-,36-/m1/s1;
    UMAYFXWVUSVOCQ-QXVNYKTNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S[C@@H]
    6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)
    CO)CO)CO)O)O)O)O; OC[CH]1O[CH](S[CH]2[CH
    ](CO)O[CH](O[CH]3[CH](CO)O[CH](S[CH]4[CH
    ](CO)O[CH](O[CH]5[CH](CO)O[CH](S[CH]6[CH
    ](CO)O[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O
    )[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]
    2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](
    S[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](
    CO)O[C@H](S[C@@H]4[C@@H](CO)O[C@H](O[C@@
    H]5[C@@H](CO)O[C@H](S[C@@H]6[C@@H](CO)O[
    C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[
    C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[
    C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; S(C3C(
    OC(OC2C(O)C(O)C(SC1C(O)C(O)C(O)OC1CO)OC2
    CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(SC4OC(CO
    )C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO; C(C1C(C
    (C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)
    SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)SC6C(OC(
    C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O    		 THIO-MALTOHEXAOSE
    38302
    TM7
    ZINC000098209454    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-2-6
    (9)5(7)3-8-4/h2-3,7H,1H3;
    FKPXXEKBFZKNPV-UHFFFAOYSA-N    		 CC1=CC(=S)C(=CO1)O; S=C1C=C(OC=C1O)C 5-hydroxy-2-methyl-4H-pyran-4-thione
    38303
    TM8    		 1 C33 H34 N2 O5 S InChI=1S/C33H34N2O5S/c36-
    32(31(24-27-15-7-2-8-16-2
    7)35-33(37)40-25-28-17-9-
    3-10-18-28)34-29(23-26-13
    -5-1-6-14-26)21-22-41(38,
    39)30-19-11-4-12-20-30/h1
    -20,29,31H,21-25H2,(H,34,
    36)(H,35,37)/t29-,31+/m1/
    s1;
    RLNXSKBHINXQAP-VEEOACQBSA-N    		 N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CC
    S(c3ccccc3)(=O)=O)Cc4ccccc4; O=C(N[CH](C
    c1ccccc1)C(=O)N[CH](CC[S](=O)(=O)c2ccccc
    2)Cc3ccccc3)OCc4ccccc4; c1ccc(cc1)CC(CCS
    (=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O
    )OCc4ccccc4; c1ccc(cc1)C[C@@H](CCS(=O)(=
    O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)O
    Cc4ccccc4; O=C(N[C@@H](Cc1ccccc1)C(=O)N[
    C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc
    4ccccc4    		 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
    38304
    TM9
    ZINC000098209455    		 0 C6 H13 N O6 InChI=1S/C6H13NO6/c7-1-2(
    8)3(9)4(5(10)11)13-6(1)12
    /h1-6,8-12H,7H2/t1-,2+,3-
    ,4-,6-/m1/s1;
    ZMSOBRHWUAXIKZ-PTPXTALPSA-N    		 [C@H]1([C@@H]([C@H]([C@@H](O[C@H]1O)C(O)
    O)O)O)N; N[CH]1[CH](O)O[CH](C(O)O)[CH](O
    )[CH]1O; N[C@H]1[C@H](O)O[C@@H](C(O)O)[C
    @H](O)[C@H]1O; OC1C(O)C(OC(O)C1N)C(O)O;
    C1(C(C(C(OC1O)C(O)O)O)O)N    		 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-2,4,5-triol
    38305
    TMA
    CHEMBL46486
    DB03095
    ZINC000000967771    		 0 C4 H12 N InChI=1S/C4H12N/c1-5(2,3)
    4/h1-4H3/q+1;
    QEMXHQIAXOOASZ-UHFFFAOYSA-N    		 C[N+](C)(C)C TETRAMETHYLAMMONIUM ION
    38306
    TMB    		 0 C11 H21 N O3 InChI=1/C11H21NO3/c1-5-6-
    7-8(2)10(13)9(11(14)15)12
    (3)4/h5-6,8-10,13H,7H2,1-
    4H3,(H,14,15)/b6-5+/t8-,9
    +,10-/m1/s1/f/h14H;
    COYQGLCTWTYPNM-NWACCPFRDR    		 C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)N(C)
    C)O; C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)
    C)C(O)=O; O=C(O)C(N(C)C)C(O)C(C/C=C/C)C;
    CC=CCC(C)C(C(C(=O)O)N(C)C)O; CC=CC[CH](
    C)[CH](O)[CH](N(C)C)C(O)=O    		 N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
    38307
    TMC
    CHEMBL146673
    DB17805
    ZINC000003834174    		 4 C12 H16 N2 O4 InChI=1S/C12H16N2O4/c1-6-
    4-14(11(18)13-10(6)17)8-2
    -9(16)12(5-15)3-7(8)12/h4
    ,7-9,15-16H,2-3,5H2,1H3,(
    H,13,17,18)/t7-,8+,9+,12+
    /m1/s1;
    NOWRLNPOENZFHP-ARHDFHRDSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O; O=C
    1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@
    H]2C3)CO)O; CC1=CN([CH]2C[CH](O)[C]3(CO)
    C[CH]23)C(=O)NC1=O; CC1=CN([C@H]2C[C@H](
    O)[C@]3(CO)C[C@H]23)C(=O)NC1=O    		 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    (N)-METHANOCARBA-THYMIDINE
    38308
    TMD
    ZINC000006592736    		 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-4-5
    -6-7(2)9(12)8(11-3)10(13)
    14/h7-9,11-12H,4-6H2,1-3H
    3,(H,13,14)/t7-,8+,9-/m1/
    s1;
    HGBRSLPVPAQWHK-HRDYMLBCSA-N    		 O=C(O)C(NC)C(O)C(CCCC)C; CCCC[CH](C)[CH]
    (O)[CH](NC)C(O)=O; CCCC[C@@H](C)[C@H]([C
    @@H](C(=O)O)NC)O; CCCCC(C)C(C(C(=O)O)NC)
    O; CCCC[C@@H](C)[C@@H](O)[C@H](NC)C(O)=O    		 (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
    38309
    TME
    CHEMBL135416    		 5 C3 H8 InChI=1S/C3H8/c1-3-2/h3H2
    ,1-2H3;
    ATUOYWHBWRKTHZ-UHFFFAOYSA-N    		 CCC PROPANE
    38310
    TMF
    DB02301
    ZINC000038321464    		 3 C20 H21 N7 O6 InChI=1S/C20H21N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,7,12-13H,5-6,8-9H2,(H,
    23,30)(H,28,29)(H,32,33)(
    H3,21,24,25,31)/t12-,13-/
    m1/s1;
    BHJAPJNOACHPNI-CHWSQXEVSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3C=
    NC4=C(N3C2)C(=O)N=C(N4)N; c1cc(ccc1C(=O)
    N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@H]3C=NC
    4=C([N@]3C2)C(=O)N=C(N4)N; NC1=NC(=O)C2=
    C(N1)N=C[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH
    ](CCC(O)=O)C(O)=O; NC1=NC(=O)C2=C(N1)N=C
    [C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC
    (O)=O)C(O)=O; O=C(O)C(NC(=O)c1ccc(cc1)N3
    CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O    		 5,10-METHYLENE-6-HYDROFOLIC ACID
    38311
    TMG
    CHEMBL625
    DB00730
    ZINC000000073711    		 3 C10 H7 N3 S InChI=1S/C10H7N3S/c1-2-4-
    8-7(3-1)12-10(13-8)9-5-14
    -6-11-9/h1-6H,(H,12,13);
    WJCNZQLZVWNLKY-UHFFFAOYSA-N    		 [nH]1c2ccccc2nc1c3cscn3; n2c1c(cccc1)nc2
    c3ncsc3; c1ccc2c(c1)[nH]c(n2)c3cscn3    		 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
    38312
    TMH
    CHEMBL1236329
    ZINC000000967579    		 2 C10 H16 InChI=1S/C10H16/c1-7-4-5-
    8-6-9(7)10(8,2)3/h4,8-9H,
    5-6H2,1-3H3/t8-,9-/m1/s1;
    GRWFGVWFFZKLTI-RKDXNWHRSA-N    		 CC1=CC[CH]2C[CH]1C2(C)C; CC1=CC[C@@H]2C[
    C@H]1C2(C)C; C1(=CCC2CC1C2(C)C)C; CC1=CC
    C2CC1C2(C)C    		 (+)-alpha-Pinene;
    (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
    38313
    TMI
    ZINC000003812958    		 3 C22 H18 N2 InChI=1S/C22H18N2/c1-3-7-
    18(8-4-1)19-11-13-21(14-1
    2-19)22(24-16-15-23-17-24
    )20-9-5-2-6-10-20/h1-17,2
    2H/t22-/m0/s1;
    OCAPBUJLXMYKEJ-QFIPXVFZSA-N    		 c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccn
    c4; n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4cccc
    c4; c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4
    ccccc4; c1ccc(cc1)[CH](n2ccnc2)c3ccc(cc3
    )c4ccccc4; c1ccc(cc1)c2ccc(cc2)C(c3ccccc
    3)n4ccnc4    		 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE;
    BIFONAZOLE
    38314
    TMJ
    CHEMBL286497
    DB08631
    ZINC000013766750    		 3 C15 H15 Cl N2 O2 S InChI=1S/C15H15ClN2O2S/c1
    6-13-2-4-14(5-3-13)18-21(
    19,20)15-6-1-11-7-8-17-10
    -12(11)9-15/h1-6,9,17-18H
    ,7-8,10H2;
    UVSIFVBCHJEYJP-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl;
    Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1;
    Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3    		 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
    7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
    38315
    TMK
    CHEMBL5193821    		 1 C21 H21 Cl F4 N6 O5 InChI=1S/C21H21ClF4N6O5/c
    1-5-31-13(8-33)30-32(20(3
    1)35)16-12(23)6-11(18(29-
    16)37-10(3)21(24,25)26)17
    (34)28-15-9(2)7-27-19(36-
    4)14(15)22/h6-7,10,33H,5,
    8H2,1-4H3,(H,27,28,34)/t1
    0-/m0/s1;
    FJYNLQXYLQBCRQ-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F
    )(F)F)C(=O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1
    C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=
    O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1C(=NN(C1=
    O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc
    3c(C)cnc(OC)c3Cl)CO; Cc1cnc(OC)c(Cl)c1NC
    (=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N
    (CC)C1=O; CCN1C(=NN(C1=O)c2nc(O[CH](C)C(
    F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO    		 (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    38316
    TML    		 0 C3 H9 InChI=1/3CH4/h3*1H4;
    ZJCFNHIEEPXKSO-UHFFFAOYAI    		 [CH3].[CH3].[CH3] METHYL PART OF N-TRIMETHYLLYSINE
    38317
    TMM
    CHEMBL77562
    DB08632
    ZINC000000391981    		 9 C9 H6 O6 InChI=1S/C9H6O6/c10-7(11)
    4-1-5(8(12)13)3-6(2-4)9(1
    4)15/h1-3H,(H,10,11)(H,12
    ,13)(H,14,15);
    QMKYBPDZANOJGF-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O; c1c(cc(c
    c1C(=O)O)C(=O)O)C(=O)O; O=C(O)c1cc(cc(C(
    =O)O)c1)C(=O)O    		 1,3,5-BENZENETRICARBOXYLIC ACID
    38318
    TMN    		 0 C4 H11 N O3 InChI=1/C4H11NO3/c5-4(1-6
    ,2-7)3-8/h6-8H,1-3,5H2;
    LENZDBCJOHFCAS-UHFFFAOYAN    		 NC(CO)(CO)CO; OCC(N)(CO)CO; C(C(CO)(CO)N
    )O    		 TRIS(HYDROXYMETHYL)AMINOMETHANE
    38319
    TMO
    ZINC000000895494    		 100 C3 H9 N O InChI=1S/C3H9NO/c1-4(2,3)
    5/h1-3H3;
    UYPYRKYUKCHHIB-UHFFFAOYSA-N    		 C[N+](C)(C)[O-]; [O-][N+](C)(C)C trimethylamine oxide
    38320
    TMP
    CHEMBL394429
    DB01643
    ZINC000001678872    		 179 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    GYOZYWVXFNDGLU-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2
    )COP(=O)(O)O    		 THYMIDINE-5'-PHOSPHATE
    38321
    TMQ    		 18 C19 H24 N5 O3 InChI=1S/C19H23N5O3/c1-10
    -11(5-6-13-16(10)18(20)24
    -19(21)23-13)9-22-12-7-14
    (25-2)17(27-4)15(8-12)26-
    3/h5-8,22H,9H2,1-4H3,(H4,
    20,21,23,24)/p+1;
    NOYPYLRCIDNJJB-UHFFFAOYSA-O    		 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(n
    c3N)N)C)C; COc1cc(NCc2ccc3[nH+]c(N)nc(N)
    c3c2C)cc(OC)c1OC; Cc1c(ccc2c1c(nc([nH+]2
    )N)N)CNc3cc(c(c(c3)OC)OC)OC    		 TRIMETREXATE
    38322
    TMR
    ZINC000006490940    		 0 C7 H14 O3 S InChI=1S/C7H14O3S/c1-4-7(
    11-2)5(8)3-6(9)10-4/h4-9H
    ,3H2,1-2H3/t4-,5+,6-,7-/m
    1/s1;
    PUECVJLJBFVUMI-XZBKPIIZSA-N    		 CS[C@@H]1[C@@H](C)O[C@@H](O)C[C@@H]1O; S
    (C1C(OC(O)CC1O)C)C; CC1C(C(CC(O1)O)O)SC;
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)SC;
    CS[CH]1[CH](C)O[CH](O)C[CH]1O    		 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose;
    2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE;
    2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-ribo-hexose
    38323
    TMS
    ZINC000058638690    		 0 C21 H25 N O5 InChI=1S/C21H25NO5/c1-25-
    18-13-16(14-19(26-2)20(18
    )27-3)6-5-15-7-9-17(10-8-
    15)21(24)22-11-4-12-23/h5
    -10,13-14,23H,4,11-12H2,1
    -3H3,(H,22,24)/b6-5+;
    SQVJHGZFSPTRKL-AATRIKPKSA-N    		 COc1cc(C=Cc2ccc(cc2)C(=O)NCCCO)cc(OC)c1O
    C; COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(O
    C)c1OC; O=C(NCCCO)c1ccc(cc1)\C=C\c2cc(OC
    )c(OC)c(OC)c2; COc1cc(cc(c1OC)OC)C=Cc2cc
    c(cc2)C(=O)NCCCO; COc1cc(cc(c1OC)OC)\C=C
    \c2ccc(cc2)C(=O)NCCCO    		 N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE
    38324
    TMT
    ZINC000000160217    		 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-4-8
    -6(2)7(5)3/h4H,1-3H3/q+1;
    UHOYCVRPRYFLFR-UHFFFAOYSA-N    		 Cc1scc(C)[n+]1C; Cc1csc([n+]1C)C; s1cc([
    n+](c1C)C)C    		 2,3,4-TRIMETHYL-1,3-THIAZOLE
    38325
    TMU
    CHEMBL259850
    DB01950
    ZINC000003818778    		 2 C12 H12 N4 O4 S InChI=1S/C12H12N4O4S/c1-2
    0-9-4-2-8(3-5-9)6-13-11(1
    7)15-12-14-7-10(21-12)16(
    18)19/h2-5,7H,6H2,1H3,(H2
    ,13,14,15,17);
    YAEMHJKFIIIULI-UHFFFAOYSA-N    		 O=C(Nc1ncc(s1)[N+]([O-])=O)NCc2ccc(OC)cc
    2; COc1ccc(cc1)CNC(=O)Nc2ncc(s2)[N+](=O)
    [O-]; COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-]
    )=O)cc1    		 N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
    38326
    TMV    		 2 C12 H21 N4 O8 P S V InChI=1S/C12H17N4O4PS.4H2
    O.V/c1-8-11(3-4-20-21(17,
    18)19)22-7-16(8)6-10-5-14
    -9(2)15-12(10)13;;;;;/h5,
    7H,3-4,6H2,1-2H3,(H3-,13,
    14,15,17,18,19);4*1H2;/q;
    ;;;;+5/p-4;
    FXAJDHPXAUOYGO-UHFFFAOYSA-J    		 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V
    ](O)(O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(
    =O)O[V](O)(O)(O)O)c2C)c(N)n1; O=P(O[V](O
    )(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)
    C)N    		 THIAMINE-PHOSPHOVANADATE
    38327
    TMX
    ZINC000035495801    		 2 C9 H20 N O5 InChI=1S/C9H20NO5/c1-10(2
    ,3)6-8(13)7(12)5(4-11)15-
    9(6)14/h5-9,11-14H,4H2,1-
    3H3/q+1/t5-,6-,7-,8-,9-/m
    1/s1;
    SYZAECJPHGGBMC-JGKVKWKGSA-N    		 C[N+](C)(C)C1C(C(C(OC1O)CO)O)O; C[N+](C)
    (C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO
    )O)O; OC1OC(C(O)C(O)C1[N+](C)(C)C)CO; C[
    N+](C)(C)[CH]1[CH](O)O[CH](CO)[CH](O)[CH
    ]1O; C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)
    [C@@H](O)[C@@H]1O    		 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose;
    2-deoxy-2-(trimethylammonio)-beta-D-glucose;
    2-deoxy-2-(trimethylammonio)-D-glucose;
    2-deoxy-2-(trimethylammonio)-glucose
    38328
    TMY
    CHEMBL5083439
    ZINC000098209456    		 2 C21 H32 O6 InChI=1S/C21H32O6/c1-6-8-
    9-10-11-12-17(22)15-13-18
    (24-3)21(26-5)20(25-4)16(
    15)14-19(23)27-7-2/h13H,6
    -12,14H2,1-5H3;
    WCYMJQXRLIDSAQ-UHFFFAOYSA-N    		 O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCC
    C; CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)O
    C)OC; CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC
    (=O)OCC    		 ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
    38329
    TMZ    		 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-6(2
    )8-4-7(5)3/h4H,1-3H3/q+1;
    LTPCOIDSGQEHKC-UHFFFAOYSA-N    		 Cc1sc[n+](C)c1C; Cc1c(sc[n+]1C)C; s1c(c(
    [n+](c1)C)C)C    		 3,4,5-TRIMETHYL-1,3-THIAZOLE
    38330
    TN0    		 1 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c1-2
    2-14-8-7-11(9-13(14)20)10
    -15-16(21)19-17(23-15)18-
    12-5-3-2-4-6-12/h2-10,20H
    ,1H3,(H,18,19,21)/b15-10-;
    SQXSMLLCDWJNAC-GDNBJRDFSA-N    		 COc1ccc(cc1O)C=C2C(=O)NC(=Nc3ccccc3)S2;
    COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3;
    COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3ccccc
    3)/S2; COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccc
    cc3    		 (2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
    38331
    TN1
    CHEMBL449132
    ZINC000003860772    		 1 C10 H12 O InChI=1S/C10H12O/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h3,
    5,7,11H,1-2,4,6H2;
    SCWNNOCLLOHZIG-UHFFFAOYSA-N    		 Oc1cccc2CCCCc12; Oc1cccc2c1CCCC2; c1cc2c
    (c(c1)O)CCCC2    		 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
    38332
    TN2
    CHEMBL370595
    ZINC000096309556    		 2 C12 H7 Cl2 N O4 InChI=1S/C12H7Cl2NO4/c13-
    7-1-3-12(10(16)5-7)19-11-
    4-2-8(15(17)18)6-9(11)14/
    h1-6,16H;
    DEDBMNCDHFNYKX-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl
    ; Clc2cc(ccc2Oc1ccc(Cl)cc1O)[N+]([O-])=O
    ; Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O    		 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
    38333
    TN3
    CHEMBL197474
    ZINC000028562852    		 2 C14 H11 Cl2 N O3 InChI=1S/C14H11Cl2NO3/c1-
    17-14(19)8-2-4-12(10(16)6
    -8)20-13-5-3-9(15)7-11(13
    )18/h2-7,18H,1H3,(H,17,19
    );
    IWVJLENCOIFPGH-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; Clc
    2cc(ccc2Oc1ccc(Cl)cc1O)C(=O)NC; CNC(=O)c
    1ccc(c(c1)Cl)Oc2ccc(cc2O)Cl    		 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMIDE
    38334
    TN4
    ZINC000015285990    		 5 C19 H30 Cl N O6 InChI=1S/C19H30ClNO6/c1-1
    1(2)6-7-13-19(4,27-13)16-
    15(25-5)12(8-9-18(16,3)24
    )26-17(23)21-14(22)10-20/
    h6,12-13,15-16,24H,7-10H2
    ,1-5H3,(H,21,22,23)/t12-,
    13-,15-,16+,18-,19+/m1/s1;
    OUUSPVSSNHLIGE-AGYLCKTBSA-N    		 ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C
    )C)C)C2OC)C; CC(=CCC1C(O1)(C)C2C(C(CCC2(
    C)O)OC(=O)NC(=O)CCl)OC)C; CO[CH]1[CH](CC
    [C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=
    O)NC(=O)CCl; CC(=CC[C@@H]1C(O1)(C)[C@H]2
    [C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)C
    Cl)OC)C; CO[C@@H]1[C@@H](CC[C@@](C)(O)[C
    @H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=
    O)CCl    		 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate;
    TNP-470 (Open form)
    38335
    TN5
    CHEMBL383166
    ZINC000028531000    		 2 C12 H9 Cl2 N O2 InChI=1S/C12H9Cl2NO2/c13-
    7-1-3-12(10(16)5-7)17-11-
    4-2-8(15)6-9(11)14/h1-6,1
    6H,15H2;
    MCYCMAVHVQGDNE-UHFFFAOYSA-N    		 Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; c1cc(c(cc
    1N)Cl)Oc2ccc(cc2O)Cl; Clc2cc(ccc2Oc1ccc(
    Cl)cc1O)N    		 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
    38336
    TN6
    ZINC000058633663    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    (4-2)9(6,7)8/h3-4H2,1-2H3
    ,(H2,6,7,8);
    NBAUUSKPFGFBQZ-UHFFFAOYSA-N    		 O=P(O)(O)N(CC)CC; CCN(CC)P(=O)(O)O; CCN(
    CC)[P](O)(O)=O    		 diethylphosphoramidic acid
    38337
    TN7
    ZINC000058633666    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    -9(6,7)8-4-2/h3-4H2,1-2H3
    ,(H2,5,6,7);
    WWWOVWHNZIPEII-UHFFFAOYSA-N    		 CCNP(=O)(O)OCC; CCN[P](O)(=O)OCC; O=P(O)
    (OCC)NCC; CCN[P@](=O)(O)OCC    		 ethyl hydrogen ethylamidophosphate
    38338
    TN8
    CHEMBL4214017    		 3 C15 H16 I N3 O2 S Se InChI=1S/C15H16IN3O2SSe/c
    16-12-3-5-13(6-4-12)19-15
    (23)18-10-9-11-1-7-14(8-2
    -11)22(17,20)21/h1-8H,9-1
    0H2,(H2,17,20,21)(H2,18,1
    9,23);
    FXNHQTUZYHDCOC-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(
    =O)N; c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[Se
    H])S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC([S
    eH])=Nc2ccc(I)cc2)cc1    		 ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
    38339
    TN9    		 1 C21 H36 N10 O3 InChI=1S/C21H36N10O3/c1-2
    -3-4-5-7-32-9-11-34-12-10
    -33-8-6-31-18-21(26-29-31
    )17-30(15-19-13-22-27-24-
    19)16-20-14-23-28-25-20/h
    13-14,18H,2-12,15-17H2,1H
    3,(H,22,24,27)(H,23,25,28
    );
    TULQAAWRGBJEDU-UHFFFAOYSA-N    		 CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[
    nH]nn3)nn1; CCCCCCOCCOCCOCCn1cc(nn1)CN(C
    c2c[nH]nn2)Cc3cn[nH]n3    		 N-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1H-1,2,3-triazol-4-yl)-N-(2H-1,2,3-triazol-4-ylmethyl)methanamine
    38340
    TNA
    ZINC000058633669    		 4 C13 H23 N3 O8 InChI=1S/C13H23N3O8/c14-7
    (11(19)20)3-5-15-9(13(23)
    24)4-6-16-8(12(21)22)1-2-
    10(17)18/h7-9,15-16H,1-6,
    14H2,(H,17,18)(H,19,20)(H
    ,21,22)(H,23,24)/t7-,8-,9
    -/m0/s1;
    PCXSNYIAEDAACL-CIUDSAMLSA-N    		 C(CC(=O)O)C(C(=O)O)NCCC(C(=O)O)NCCC(C(=O
    )O)N; N[CH](CCN[CH](CCN[CH](CCC(O)=O)C(O
    )=O)C(O)=O)C(O)=O; N[C@@H](CCN[C@@H](CCN
    [C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O; O=
    C(O)C(NCCC(NCCC(N)C(=O)O)C(=O)O)CCC(=O)O
    ; C(CC(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O
    )O)NCC[C@@H](C(=O)O)N    		 N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-L-glutamic acid;
    thermonicotianamine
    38341
    TNB
    ZINC000058638409    		 0 C9 H8 N4 O8 S InChI=1S/C9H8N4O8S/c10-5(
    9(14)15)3-22-8-6(12(18)19
    )1-4(11(16)17)2-7(8)13(20
    )21/h1-2,5H,3,10H2,(H,14,
    15)/t5-/m0/s1;
    HZVLUUGPGJKXHN-YFKPBYRVSA-N    		 c1c(cc(c(c1[N+](=O)[O-])SCC(C(=O)O)N)[N+
    ](=O)[O-])[N+](=O)[O-]; c1c(cc(c(c1[N+](
    =O)[O-])SC[C@@H](C(=O)O)N)[N+](=O)[O-])[
    N+](=O)[O-]; N[CH](CSc1c(cc(cc1[N+]([O-]
    )=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O; N[
    C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)[N+]([O-])=O)C(O)=O; [O-][N+](=O)c1c
    c(cc([N+]([O-])=O)c1SCC(C(=O)O)N)[N+]([O
    -])=O    		 S-(2,3,6-TRINITROPHENYL)CYSTEINE
    38342
    TNC
    ZINC000103558279    		 1 C21 H20 N2 O6 InChI=1S/C21H20N2O6/c1-23
    (2)16-10-7-9-6-8-4-3-5-11
    (24)12(8)17(25)13(9)18(26
    )14(10)19(27)15(20(16)28)
    21(22)29/h3-6,10,16,24-27
    H,7H2,1-2H3,(H2,22,29)/t1
    0-,16+/m1/s1;
    CSMTWDGQMUIMDU-HWPZZCPQSA-N    		 CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O
    )C(=O)N)O)O)O)O; CN(C)[CH]1[CH]2Cc3cc4cc
    cc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O;
    O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2
    CC3C(N(C)C)C4=O; CN(C)[C@H]1[C@@H]2Cc3cc
    4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)
    O; CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)
    c3C(=C2C(=C(C(N)=O)C1=O)O)O    		 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE;
    DEHYDRATED SANCYCLINE
    38343
    TND
    DB04477
    ZINC000058638411    		 8 C29 H32 N6 O6 InChI=1S/C29H32N6O6/c1-39
    -18-10-17(11-19(12-18)40-
    2)28(38)34-23-25(37)22(13
    -36)41-29(23)35-15-32-24-
    26(30-14-31-27(24)35)33-2
    1-9-5-7-16-6-3-4-8-20(16)
    21/h3-4,6,8,10-12,14-15,2
    1-23,25,29,36-37H,5,7,9,1
    3H2,1-2H3,(H,34,38)(H,30,
    31,33)/t21-,22-,23-,25-,2
    9-/m1/s1;
    FDZQGEIYGFPMOB-ZUURFMEUSA-N    		 COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H
    ](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5ccc
    c6)CO)O; COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C
    @H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5C
    CCc6ccccc56)ncnc34; COc1cc(cc(c1)OC)C(=O
    )NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)
    CO)O; COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56
    )ncnc34; O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(O
    C6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO    		 N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
    38344
    TNE
    CHEMBL1236344
    DB01874
    ZINC000012359923    		 3 C8 H13 N O InChI=1S/C8H13NO/c1-9-6-2
    -3-7(9)5-8(10)4-6/h6-7H,2
    -5H2,1H3/t6-,7+;
    QQXLDOJGLXJCSE-KNVOCYPGSA-N    		 CN1[C@H]2CC[C@@H]1CC(=O)C2; CN1C2CCC1CC(
    =O)C2; CN1[CH]2CC[CH]1CC(=O)C2; O=C1CC2N
    (C)C(C1)CC2    		 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
    TROPINONE
    38345
    TNF
    CHEMBL108541
    DB03651
    ZINC000001883067    		 15 C6 H3 N3 O7 InChI=1S/C6H3N3O7/c10-6-4
    (8(13)14)1-3(7(11)12)2-5(
    6)9(15)16/h1-2,10H;
    OXNIZHLAWKMVMX-UHFFFAOYSA-N    		 c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[
    N+](=O)[O-]; Oc1c(cc(cc1[N+]([O-])=O)[N+
    ]([O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc
    (cc([N+]([O-])=O)c1O)[N+]([O-])=O    		 PICRIC ACID;
    2,4,6-TRINITROPHENOL
    38346
    TNG
    CHEMBL730
    DB00727
    ZINC000008214625    		 1 C3 H5 N3 O9 InChI=1S/C3H5N3O9/c7-4(8)
    13-1-3(15-6(11)12)2-14-5(
    9)10/h3H,1-2H2;
    SNIOPGDIGTZGOP-UHFFFAOYSA-N    		 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-
    ])=O; C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O
    [N+](=O)[O-]; O=[N+]([O-])OC(CO[N+]([O-]
    )=O)CO[N+](=O)[O-]    		 propane-1,2,3-triyl trinitrate;
    nitroglycerin
    38347
    TNH
    ZINC000212178500    		 1 C25 H30 N4 O InChI=1S/C25H30N4O/c30-25
    (19-10-9-15-26-18-19)28-1
    7-8-2-1-7-16-27-24-20-11-
    3-5-13-22(20)29-23-14-6-4
    -12-21(23)24/h3,5,9-11,13
    ,15,18H,1-2,4,6-8,12,14,1
    6-17H2,(H,27,29)(H,28,30);
    QMTDQDYAGOQABA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c
    4cccnc4; O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC
    2)c4cccnc4; O=C(NCCCCCCNc1c2CCCCc2nc3ccc
    cc13)c4cccnc4    		 N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide;
    2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide
    38348
    TNI    		 2 C13 H8 Br2 Cl N O2 InChI=1S/C13H8Br2ClNO2/c1
    4-9-4-13(12(6-18)17-5-9)1
    9-7-8-1-2-11(16)10(15)3-8
    /h1-6H,7H2;
    OOQAVDHJTTURSY-UHFFFAOYSA-N    		 c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl; Clc1c
    cc(COc2cc(Br)cnc2C=O)cc1Br; O=Cc1ncc(Br)
    cc1OCc1ccc(Cl)c(Br)c1    		 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
    38349
    TNJ    		 4 C19 H22 F2 N4 O InChI=1S/C19H22F2N4O/c1-9
    -16-12(13(6-22)15(21)18(2
    6)25(16)11-2-3-11)4-14(20
    )17(9)24-7-10-5-19(10,23)
    8-24/h4,10-11H,2-3,5-8,22
    -23H2,1H3/t10-,19-/m1/s1;
    LZLLPIGCIXMSRM-GIGQVBGESA-N    		 Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(
    =O)N(C5CC5)c14)CN; Cc1c(N2C[C@H]3C[C@@]3
    (N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN;
    Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C
    (C(=O)N2C5CC5)F)CN; Cc1c2c(cc(c1N3CC4CC4
    (C3)N)F)C(=C(C(=O)N2C5CC5)F)CN; c3(C)c2N
    (C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)
    CN)F    		 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
    38350
    TNK
    CHEMBL436546
    DB08634
    ZINC000003580965    		 3 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-16
    (2)20-19(13-17-9-5-3-6-10
    -17)24(22(26)23-21(20)25)
    15-27-14-18-11-7-4-8-12-1
    8/h3-12,16H,13-15H2,1-2H3
    ,(H,23,25,26);
    KSAAUHMSLCPIEX-UHFFFAOYSA-N    		 CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)N
    C1=O; O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3
    ccccc3)C(C)C; CC(C)C1=C(N(C(=O)NC1=O)COC
    c2ccccc2)Cc3ccccc3    		 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
    38351
    TNL
    CHEMBL1236345
    DB01676
    ZINC000014880028    		 5 C7 H5 N3 O6 InChI=1S/C7H5N3O6/c1-4-6(
    9(13)14)2-5(8(11)12)3-7(4
    )10(15)16/h2-3H,1H3;
    SPSSULHKWOKEEL-UHFFFAOYSA-N    		 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+
    ](=O)[O-]; Cc1c(cc(cc1[N+]([O-])=O)[N+](
    [O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc(c
    c([N+]([O-])=O)c1C)[N+]([O-])=O    		 2,4,6-TRINITROTOLUENE;
    TNT
    38352
    TNM
    CHEMBL1162283
    ZINC000022066684    		 5 C9 H15 N5 O7 P2 InChI=1S/C9H15N5O7P2/c1-6
    (20-5-22(15,16)21-23(17,1
    8)19)2-14-4-13-7-8(10)11-
    3-12-9(7)14/h3-4,6H,2,5H2
    ,1H3,(H,15,16)(H2,10,11,1
    2)(H2,17,18,19)/t6-/m1/s1;
    BQDRSOMUPPCKPB-ZCFIWIBFSA-N    		 C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P]
    (O)(O)=O; C[C@H](Cn1cnc2c(N)ncnc12)OC[P@
    @](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2c1n
    cnc2N)OC[P@](=O)(O)OP(=O)(O)O; CC(Cn1cnc
    2c1ncnc2N)OCP(=O)(O)OP(=O)(O)O    		 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid;
    Tenofovir-monophosphate;
    PMPA-monophosphate
    38353
    TNN
    CHEMBL4636420    		 4 C27 H19 N O8 InChI=1S/C27H19NO8/c1-12(
    29)26-17-7-5-3-4-6-8-18(3
    1)27(26,36-26)14-11-15(30
    )20-21(22(14)28-17)25(34)
    19-13(23(20)32)9-10-16(35
    -2)24(19)33/h3-4,9-12,17-
    18,28-31,33H,1-2H3/b4-3-/
    t12-,17+,18-,26+,27+/m1/s
    1;
    DJOMZYYFFHCVSQ-UBZKRVARSA-N    		 COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[
    CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O;
    COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C
    #C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C
    (=O)c2c1O; CC(C12C3C#CC=CC#CC(C1(O2)c4cc
    (c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O
    ; C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([
    C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)
    OC)C5=O)O)O)O; CC(O)C15OC16c4cc(O)c3C(=O
    )c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O    		 (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione;
    tiancimycin
    38354
    TNO    		 1 C11 H9 N O4 S InChI=1S/C11H9NO4S/c1-16-
    8-4-6(2-3-7(8)13)5-9-10(1
    4)12-11(15)17-9/h2-5,13H,
    1H3,(H,12,14,15)/b9-5-;
    KAICHBSRWFIESE-UITAMQMPSA-N    		 COc1cc(ccc1O)/C=C/2SC(=O)NC/2=O; COc1cc(
    ccc1O)C=C2C(=O)NC(=O)S2; COc1cc(ccc1O)/C
    =C\2/C(=O)NC(=O)S2; COc1cc(ccc1O)C=C2SC(
    =O)NC2=O    		 (5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
    38355
    TNP    		 0 C17 H19 N2 InChI=1S/C17H19N2/c1-10-6
    -14-12(3)13(4)15-7-11(2)9
    -19(5)17(15)16(14)18-8-10
    /h6-9H,1-5H3/q+1;
    FQTUZNACZKILMC-UHFFFAOYSA-N    		 n2cc(cc3c(c(c1cc(c[n+](c1c23)C)C)C)C)C;
    Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C; Cc
    1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23    		 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
    38356
    TNQ    		 0 C13 H15 N3 O5 InChI=1S/C13H15N3O5/c14-8
    (13(20)21)3-6-4-16-11-7(6
    )1-2-9(12(11)19)15-5-10(1
    7)18/h1-2,4,8,15-16,19H,3
    ,5,14H2,(H,17,18)(H,20,21
    )/t8-/m0/s1;
    OVNQKDAKGBDVIB-QMMMGPOBSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NCC(=O
    )O; N[C@@H](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc
    12)C(O)=O; c1cc(c(c2c1c(c[nH]2)C[C@@H](C
    (=O)O)N)O)NCC(=O)O; N[CH](Cc1c[nH]c2c(O)
    c(NCC(O)=O)ccc12)C(O)=O; NC(C(=O)O)Cc1cn
    c2c1ccc(c2O)NCC(=O)O    		 6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
    38357
    TNR    		 0 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c1-4(
    15)13-7-9(17)8(16)6(2-14)
    21-11(7)20-3-5(12)10(18)1
    9/h5-9,11,14,16-17H,2-3,1
    2H2,1H3,(H,13,15)(H,18,19
    )/t5-,6+,7+,8-,9+,11-/m0/
    s1;
    REDMNGDGDYFZRE-WKWISIMFSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    OC[CH](N)C(O)=O; CC(=O)N[C@@H]1[C@H]([C@
    H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)
    O; O=C(O)C(N)COC1OC(C(O)C(O)C1NC(=O)C)CO
    ; CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O;
    CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](
    CO)O[C@@H]1OC[C@H](N)C(O)=O    		 O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERINE
    38358
    TNS
    DB08635
    ZINC000058650441    		 4 C20 H22 N2 O4 InChI=1S/C20H22N2O4/c1-21
    (15-3-2-4-20(23)24)18-11-
    7-16(8-12-18)5-6-17-9-13-
    19(14-10-17)22(25)26/h5-1
    4H,2-4,15H2,1H3,(H,23,24)
    /b6-5+;
    QLLZAVDYYAQESE-AATRIKPKSA-N    		 CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+
    ](=O)[O-]; CN(CCCCC(O)=O)c1ccc(\C=C\c2cc
    c(cc2)[N+]([O-])=O)cc1; CN(CCCCC(=O)O)c1
    ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]; CN(
    CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])
    =O)cc1; [O-][N+](=O)c1ccc(cc1)\C=C\c2ccc
    (N(C)CCCCC(=O)O)cc2    		 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID;
    5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID
    38359
    TNT
    CHEMBL23013
    DB13296
    ZINC000001665564    		 0 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c18-1
    6(19)12-2-6-14(7-3-12)22-
    10-1-11-23-15-8-4-13(5-9-
    15)17(20)21/h2-9H,1,10-11
    H2,(H3,18,19)(H3,20,21);
    WTFXJFJYEJZMFO-UHFFFAOYSA-N    		 O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H
    ])N)cc2; c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)
    C(=N)N; NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=
    N)cc1    		 1,3-BIS(AMIDINOPHENOXY)PROPANE
    38360
    TNU
    ZINC000107525210    		 2 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-7
    (2)13-5-4-12(6)9-10-8(3)1
    1-14-9/h6-7H,4-5H2,1-3H3/
    t6-,7-/m1/s1;
    ZYTILAVGDCNHRS-RNFRBKRXSA-N    		 C[CH]1OCCN([CH]1C)c2snc(C)n2; Cc1nc(sn1)
    N2CCOC(C2C)C; Cc1nc(sn1)N2CCO[C@@H]([C@H
    ]2C)C; C[C@H]1OCCN([C@@H]1C)c2snc(C)n2;
    Cc1nc(sn1)N1CCOC(C)C1C    		 (2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
    38361
    TNV
    CHEMBL1236349
    ZINC000013516370    		 3 C9 H16 N5 O10 P3 InChI=1S/C9H16N5O10P3/c1-
    6(2-14-4-13-7-8(10)11-3-1
    2-9(7)14)22-5-25(15,16)23
    -27(20,21)24-26(17,18)19/
    h3-4,6H,2,5H2,1H3,(H,15,1
    6)(H,20,21)(H2,10,11,12)(
    H2,17,18,19)/t6-/m1/s1;
    IACQCQDWSIQSRP-ZCFIWIBFSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](O)(=O)O
    [P@@](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2
    c1ncnc2N)OC[P@](=O)(O)O[P@](=O)(O)OP(=O)
    (O)O; CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)OP(=O
    )(O)OP(=O)(O)O; C[CH](Cn1cnc2c(N)ncnc12)
    OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O    		 [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE;
    TENOFOVIR-DIPHOSPHATE
    38362
    TNW
    CHEMBL5075691    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-1
    1-5-4-6-13(9-11)21-15-10-
    12(18)7-8-14(15)16(20(2)3
    )19-17(21)22/h4-10H,1-3H3;
    CQCXBTFANPRPTE-UHFFFAOYSA-N    		 Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl;
    CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc
    13    		 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
    38363
    TNX
    ZINC000584905766    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-4(1
    4)9-5-3-13-6(2-10)8(12)7(
    5)11/h3,6-8,10-12H,2H2,1H
    3,(H,9,14)/t6-,7-,8-/m1/s
    1;
    VWPHMQQBRGEPGS-BWZBUEFSSA-N    		 CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO;
    CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O;
    C=1OC(C(C(C=1NC(=S)C)O)O)CO; CC(=S)NC1=C
    OC(C(C1O)O)CO; CC(=S)NC1=CO[CH](CO)[CH](
    O)[CH]1O    		 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol;
    N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide;
    N-thioacetyl-D-glucal;
    NTA-glucal
    38364
    TNY    		 0 C12 H22 N2 O8 InChI=1S/C12H22N2O8/c1-4(
    7(13)11(19)20)21-12-8(14-
    5(2)16)10(18)9(17)6(3-15)
    22-12/h4,6-10,12,15,17-18
    H,3,13H2,1-2H3,(H,14,16)(
    H,19,20)/t4-,6-,7+,8-,9+,
    10-,12+/m1/s1;
    KUIFHYPNNRVEKZ-VIJRYAKMSA-N    		 CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O
    )C; C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1NC(C)=O)[CH](N)C(O)=O; C[C@@H](O[C@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=
    O)[C@H](N)C(O)=O; C[C@H]([C@@H](C(=O)O)N
    )O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)NC(=O)C; O=C(O)C(N)C(OC1OC(C(O)C(O)C
    1NC(=O)C)CO)C    		 (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
    38365
    TNZ
    CHEMBL5078655
    ZINC000000181602    		 1 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c1-1
    9-15-17-13-8-7-11(16)9-12
    (13)14(18-15)10-5-3-2-4-6
    -10/h2-9H,1H3;
    VEHAPNUVJXSXGZ-UHFFFAOYSA-N    		 COc1nc2ccc(cc2c(n1)c3ccccc3)Cl; COc1nc2c
    cc(Cl)cc2c(n1)c3ccccc3    		 6-chloranyl-2-methoxy-4-phenyl-quinazoline
    38366
    TO0    		 5 C61 H79 N13 O7 InChI=1S/C61H79N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,13-14,
    19-21,23-27,40-41,43,45-4
    6,50-51,56,63H,3,5-6,11-1
    2,15-18,22,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/b23-13+/t
    41-,45-,46+,50+,51-,56-/m
    0/s1;
    TVZVBEZZTQUFMH-HRIQDGSKSA-N    		 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH
    ](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)CO
    CCN5CCN(CC5)CC=CC(=O)N6CCC[CH](C6)n7nc(c
    8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10; CC(
    C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)CC=CC(=O)
    N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1
    )c(ncn8)N)NC; C[C@@H](C(=O)N[C@@H](C1CCC
    CC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)C/C=C/C(=
    O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1
    ccccc1)c(ncn8)N)NC; CC(NC)C(=O)NC(C1CCCC
    C1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(
    =O)COCCN1CCN(CC1)C\C=C\C(=O)N1CCCC(C1)n1
    nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1; CN[
    C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C
    @H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(
    =O)COCCN5CCN(CC5)C\C=C\C(=O)N6CCC[C@H](C
    6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7
    %10    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
    38367
    TO1
    CHEMBL99668
    DB13916
    ZINC000004217594    		 6 C12 H13 N5 O4 InChI=1S/C12H13N5O4/c13-1
    -5-2-17(11-7(5)10(14)15-4
    -16-11)12-9(20)8(19)6(3-1
    8)21-12/h2,4,6,8-9,12,18-
    20H,3H2,(H2,14,15,16)/t6-
    ,8-,9-,12-/m1/s1;
    XOKJUSAYZUAMGJ-WOUKDFQISA-N    		 Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](
    O)[CH]3O; Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[
    C@H](CO)[C@@H](O)[C@H]3O; N#Cc2c1c(ncnc1
    n(c2)C3OC(C(O)C3O)CO)N; c1c(c2c(ncnc2n1C
    3C(C(C(O3)CO)O)O)N)C#N; c1c(c2c(ncnc2n1[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N    		 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    TOYOCAMYCIN
    38368
    TO2
    ZINC000000519737    		 2 C18 H22 O6 InChI=1S/C18H22O6/c1-21-1
    3-6-4-5-7-15(13)24-17(11-
    19)18(20)12-8-9-14(22-2)1
    6(10-12)23-3/h4-10,17-20H
    ,11H2,1-3H3/t17-,18+/m0/s
    1;
    IEWUCQVFAWBYOC-ZWKOTPCHSA-N    		 O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C; CO
    c1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)
    OC)O; COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC
    )c(OC)c2; COc1ccccc1OC(CO)C(c2ccc(c(c2)O
    C)OC)O; COc1ccccc1O[C@@H](CO)[C@H](O)c2c
    cc(OC)c(OC)c2    		 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
    38369
    TO3
    CHEMBL5075135    		 2 C20 H15 F4 N3 O4 S InChI=1S/C20H15F4N3O4S/c2
    1-15-8-16(18(23)19(24)17(
    15)22)32(30,31)27(11-13-2
    -1-7-25-9-13)10-12-3-5-14
    (6-4-12)20(28)26-29/h1-9,
    29H,10-11H2,(H,26,28);
    HBOMISXRZUHCSH-UHFFFAOYSA-N    		 ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3c
    c(F)c(F)c(F)c3F)cc1; c1cc(cnc1)CN(Cc2ccc
    (cc2)C(=O)NO)S(=O)(=O)c3cc(c(c(c3F)F)F)F
    ; C(=O)(NO)c3ccc(CN(Cc1cnccc1)S(c2cc(c(c
    (F)c2F)F)F)(=O)=O)cc3    		 N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
    38370
    TO4
    ZINC000097949369    		 4 C15 H30 F O2 P InChI=1S/C15H30FO2P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    19(16,17)18-15(2)3/h4,15H
    ,1,5-14H2,2-3H3/t19-/m1/s
    1;
    HAGAHLUSUUTRJV-LJQANCHMSA-N    		 CC(C)OP(=O)(CCCCCCCCCCC=C)F; CC(C)O[P@](
    =O)(CCCCCCCCCCC=C)F; CC(C)O[P](F)(=O)CCC
    CCCCCCCC=C; CC(C)O[P@](F)(=O)CCCCCCCCCCC
    =C; P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C    		 propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate;
    11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
    38371
    TO5
    CHEMBL5078692    		 1 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-1
    9(2)14-12-6-5-10(16)8-13(
    12)20(15(21)18-14)11-4-3-
    7-17-9-11/h3-9H,1-2H3;
    MOENMGQGTQAHPW-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13;
    CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3    		 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
    38372
    TO6    		 1 C14 H11 N5 O2 InChI=1S/C14H11N5O2/c1-21
    -12-5-8(2-3-11(12)20)4-9(
    6-15)13-10(7-16)14(17)19-
    18-13/h2-5,20H,1H3,(H3,17
    ,18,19)/b9-4+;
    WCAKSXQRFBVWDG-RUDMXATFSA-N    		 COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N;
    COc1cc(ccc1O)/C=C(\C#N)/c2c(c(n[nH]2)N)
    C#N; COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C
    #N; COc1cc(ccc1O)C=C(C#N)c2c(c(n[nH]2)N)
    C#N    		 5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
    38373
    TO7
    CHEMBL4764481    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m1/s1;
    JRNXAQINDCOHGS-SCVCMEIPSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]
    4CC[C@H]3C4)N)[N+](=O)[O-]; c4ccc(c(C(c1
    sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=
    O; Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c
    4ccccc4[N+]([O-])=O; c1ccc(c(c1)C(=O)c2c
    (nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]; Nc1n
    c(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4cc
    ccc4[N+]([O-])=O    		 (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone;
    MC180295
    38374
    TO8
    CHEMBL5090541    		 1 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c1-1
    4(2)9-7-4-3-6(11)5-8(7)12
    -10(15)13-9/h3-5H,1-2H3,(
    H,12,13,15);
    DSCYGQFCBQYCTA-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)Nc2c1ccc(c2)Cl; CN(C)C1=NC
    (=O)Nc2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
    38375
    TO9
    CHEMBL4218391
    ZINC000000895535    		 1 C9 H10 O5 InChI=1S/C9H10O5/c10-6-2-
    1-5(3-7(6)11)4-8(12)9(13)
    14/h1-3,8,10-12H,4H2,(H,1
    3,14)/t8-/m1/s1;
    PAFLSMZLRSPALU-MRVPVSSYSA-N    		 c1cc(c(cc1CC(C(=O)O)O)O)O; O[CH](Cc1ccc(
    O)c(O)c1)C(O)=O; c1cc(c(cc1C[C@H](C(=O)O
    )O)O)O; O[C@H](Cc1ccc(O)c(O)c1)C(O)=O    		 (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid;
    Danshensu
    38376
    TOA    		 0 C6 H14 N O5 InChI=1S/C6H13NO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1,7H2/p+1/t2-,3+
    ,4-,5-,6+/m1/s1;
    BQCCAEOLPYCBAE-RXRWUWDJSA-O    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 3-ammonio-3-deoxy-alpha-D-glucopyranose;
    3-DEOXY-3-AMINO GLUCOSE;
    3-ammonio-3-deoxy-alpha-D-glucose;
    3-ammonio-3-deoxy-D-glucose;
    3-ammonio-3-deoxy-glucose
    38377
    TOB    		 0 C6 H16 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h3-6,9-
    10H,1-2,7-8H2/p+2/t3-,4+,
    5-,6-/m0/s1;
    QOLDZWBHLDQIJR-FSIIMWSLSA-P    		 C1C(CC(C(C1[NH3+])O)O)[NH3+]; [NH3+][CH]
    1C[CH]([NH3+])[CH](O)[CH](O)C1; [NH3+][C
    @H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1;
    C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O
    )[NH3+]; OC1CC([NH3+])CC([NH3+])C1O    		 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
    38378
    TOC    		 0 C6 H16 N2 O3 InChI=1S/C6H14N2O3/c7-2-5
    -4(9)1-3(8)6(10)11-5/h3-6
    ,9-10H,1-2,7-8H2/p+2/t3-,
    4+,5-,6+/m1/s1;
    CEGXIUROHCNLCL-MOJAZDJTSA-P    		 C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)
    [NH3+]; C1C(C(OC(C1O)C[NH3+])O)[NH3+]; [
    NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O;
    [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@
    H]1O; OC1C(OC(O)C([NH3+])C1)C[NH3+]    		 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose;
    2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE;
    2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-glucose
    38379
    TOD
    ZINC000043202029    		 12 C16 H22 N2 O6 InChI=1S/C16H22N2O6/c1-9(
    2)8-11(13(19)15(21)18-24)
    14(20)17-12(16(22)23)10-6
    -4-3-5-7-10/h3-7,9,11-13,
    19,24H,8H2,1-2H3,(H,17,20
    )(H,18,21)(H,22,23)/t11-,
    12+,13+/m1/s1;
    FIVIXKOBUJPPEI-AGIUHOORSA-N    		 CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H
    ](c1ccccc1)C(=O)O; CC(C)C[C@H]([C@H](O)C
    (=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1; O=C(
    NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C;
    CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(
    O)=O)c1ccccc1; CC(C)CC(C(C(=O)NO)O)C(=O)
    NC(c1ccccc1)C(=O)O    		 (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid
    38380
    TOE
    CHEMBL1794613
    ZINC000001632619    		 0 C7 H16 O4 InChI=1S/C7H16O4/c1-9-4-5
    -11-7-6-10-3-2-8/h8H,2-7H
    2,1H3;
    JLGLQAWTXXGVEM-UHFFFAOYSA-N    		 COCCOCCOCCO; OCCOCCOCCOC 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
    38381
    TOF
    CHEMBL578512
    ZINC000000342245    		 6 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-11-6
    (13)4-5(10-7(11)14)12(2)9
    -3-8-4/h3H,1-2H3;
    SLGRAIAQIAUZAQ-UHFFFAOYSA-N    		 O=C2N=C1C(=NC=NN1C)C(=O)N2C; CN1N=CN=C2C
    (=O)N(C)C(=O)N=C12; CN1C2=NC(=O)N(C(=O)C
    2=NC=N1)C    		 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione;
    Toxoflavin
    38382
    TOG    		 8 C16 H24 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,21
    H,3-6,8H2,1-2H3,(H,22,23)
    (H,27,28)(H2,17,18,19)(H2
    ,24,25,26);
    VGWJMSNWDAXPBE-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C-](O)CCC(O)=O)c(N)n1; Cc1c(sc(
    [n+]1Cc2cnc(nc2N)C)[C-](CCC(=O)O)O)CCOP(
    =O)(O)OP(=O)(O)O    		 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid;
    ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form
    38383
    TOH    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-8-4-
    2-1-3-7(8)5-6-9(12)10(13)
    14/h1-6,11H,(H,13,14);
    HMXOGGUFCBUALL-UHFFFAOYSA-N    		 OC(=O)C(=O)C=Cc1ccccc1O; c1ccc(c(c1)C=CC
    (=O)C(=O)O)O; OC(=O)C(=O)\C=C/c1ccccc1O;
    O=C(O)C(=O)/C=C\c1ccccc1O    		 (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    38384
    TOI
    ZINC000584905760    		 8 C26 H35 N4 O16 P2 S InChI=1S/C26H34N4O16P2S/c
    1-12-18(7-9-44-48(42,43)4
    6-47(39,40)41)49-25(30(12
    )11-15-10-28-14(3)29-22(1
    5)27)26(38,8-6-19(31)32)1
    6-4-5-17(45-13(2)23(34)35
    )21(33)20(16)24(36)37/h4-
    5,10,16-17,20-21,33,38H,2
    ,6-9,11H2,1,3H3,(H7-,27,2
    8,29,31,32,34,35,36,37,39
    ,40,41,42,43)/p+1/t16-,17
    -,20+,21+,26-/m0/s1;
    AJVZCJMDQDMTBE-BLORIJLWSA-O    		 CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=
    O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C
    =C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O;
    Cc1c(sc([n+]1CC2=CNC(=NC2=N)C)C(CCC(=O)O
    )(C3C=CC(C(C3C(=O)O)O)OC(=C)C(=O)O)O)CCO
    P(=O)(O)OP(=O)(O)O; [H]/N=C/1\C(=CNC(=N1
    )C)C[n+]2c(c(sc2[C@](CCC(=O)O)([C@H]3C=C
    [C@@H]([C@H]([C@@H]3C(=O)O)O)OC(=C)C(=O)
    O)O)CCOP(=O)(O)OP(=O)(O)O)C; CC1=NC(=N)C
    (=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O
    )=O)sc2[C@](O)(CCC(O)=O)[C@H]3C=C[C@H](O
    C(=C)C(O)=O)[C@@H](O)[C@@H]3C(O)=O    		 (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid;
    ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II
    38385
    TOJ    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m0/s1;
    JRNXAQINDCOHGS-HOSYDEDBSA-N    		 Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O
    )c4ccccc4[N+]([O-])=O; c1cc(c(cc1)[N+](=
    O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N;
    c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]
    4CC[C@@H]3C4)N)[N+](=O)[O-]; Nc1nc(N[CH]
    2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O
    -])=O; c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4C
    CC3C4)N)[N+](=O)[O-]    		 (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
    38386
    TOK
    CHEMBL2105738
    DB12415
    ZINC000006718442    		 4 C26 H32 N2 O InChI=1S/C26H32N2O/c1-25-
    13-11-18(29)15-17(25)7-8-
    19-20-9-10-24(26(20,2)14-
    12-21(19)25)28-16-27-22-5
    -3-4-6-23(22)28/h3-7,10,1
    6,18-21,29H,8-9,11-15H2,1
    -2H3/t18-,19-,20-,21-,25-
    ,26-/m0/s1;
    PAFKTGFSEFKSQG-PAASFTFBSA-N    		 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C
    @]4([C@H]3CC=C4n5cnc6c5cccc6)C)O; CC12CC
    C(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)
    O; n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC
    3(C)C6CCC45C; C[C]12CC[CH](O)CC1=CC[CH]3
    [CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56; C
    [C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C
    @@]4(C)[C@H]3CC=C4n5cnc6ccccc56    		 (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
    38387
    TOL
    CHEMBL436
    DB02383
    ZINC000003780343    		 8 C16 H14 F3 N O3 S InChI=1S/C16H14F3NO3S/c1-
    20(8-13(21)22)15(24)11-5-
    3-4-10-9(11)6-7-12(23-2)1
    4(10)16(17,18)19/h3-7H,8H
    2,1-2H3,(H,21,22);
    LUBHDINQXIHVLS-UHFFFAOYSA-N    		 O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F
    )F)C; CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F
    )(F)F)OC; COc1ccc2c(cccc2c1C(F)(F)F)C(=S
    )N(C)CC(O)=O    		 TOLRESTAT
    38388
    TOM
    DB08637
    ZINC000053683259    		 1 C11 H10 O4 InChI=1S/C11H10O4/c1-15-1
    0-5-3-2-4-8(10)6-7-9(12)1
    1(13)14/h2-7H,1H3,(H,13,1
    4)/b7-6-;
    QGTBUESLYPYXRT-SREVYHEPSA-N    		 COc1ccccc1\C=C/C(=O)C(O)=O; COc1ccccc1C=
    CC(=O)C(=O)O; COc1ccccc1C=CC(=O)C(O)=O;
    O=C(O)C(=O)/C=C\c1ccccc1OC    		 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    38389
    TON
    CHEMBL1236356
    ZINC000002030966    		 10 C18 H30 O3 InChI=1S/C18H30O3/c1-17(2
    ,3)14-18(4,5)15-6-8-16(9-
    7-15)21-13-12-20-11-10-19
    /h6-9,19H,10-14H2,1-5H3;
    LBCZOTMMGHGTPH-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1; CC(C)
    (C)CC(C)(C)c1ccc(cc1)OCCOCCO; O(c1ccc(cc
    1)C(C)(C)CC(C)(C)C)CCOCCO    		 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
    38390
    TOO    		 2 C61 H81 N13 O7 InChI=1S/C61H81N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,14,19-
    21,24-27,40-41,43,45-46,5
    0-51,56,63H,3,5-6,11-13,1
    5-18,22-23,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/t41-,45-,
    46-,50-,51+,56+/m1/s1;
    MKXQZCQDUWOBHO-HQIJTTTJSA-N    		 CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O
    )NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCC
    C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(O
    c2ccccc2)cc1; CC(C(=O)NC(C1CCCCC1)C(=O)N
    2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5
    CCN(CC5)CCCC(=O)N6CCCC(C6)n7c8c(c(n7)c9c
    cc(cc9)Oc1ccccc1)c(ncn8)N)NC; C[C@@H](C(
    =O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]
    2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5C
    CN(CC5)CCCC(=O)N6CCC[C@H](C6)n7c8c(c(n7)
    c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC; CN[CH](
    C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]
    2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN
    (CCCC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9cccc
    c9)cc8)c%10c(N)ncnc7%10)CC5; CN[C@H](C)C
    (=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@
    H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN
    5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc
    9ccccc9)cc8)c%10c(N)ncnc7%10)CC5    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
    38391
    TOP
    CHEMBL22
    DB00440
    ZINC000006627681    		 58 C14 H18 N4 O3 InChI=1S/C14H18N4O3/c1-19
    -10-5-8(6-11(20-2)12(10)2
    1-3)4-9-7-17-14(16)18-13(
    9)15/h5-7H,4H2,1-3H3,(H4,
    15,16,17,18);
    IEDVJHCEMCRBQM-UHFFFAOYSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC; COc1cc(
    cc(c1OC)OC)Cc2cnc(nc2N)N; n1c(N)c(cnc1N)
    Cc2cc(OC)c(OC)c(OC)c2    		 TRIMETHOPRIM
    38392
    TOQ
    ZINC000098209457    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-7
    (11(16)17)3-5-4-13-9-6(5)
    1-2-8(14)10(9)15/h1-2,4,7
    ,13-15H,3,12H2,(H,16,17)/
    t7-/m0/s1;
    NKLKDDZIKAVXNO-ZETCQYMHSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)O; N[C
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; N[C@@
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; c1cc(
    c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)O; O=C
    (O)C(N)Cc2c1ccc(O)c(O)c1nc2    		 6,7-dihydroxy-L-tryptophan
    38393
    TOR
    CHEMBL220492
    DB00273
    ZINC000095616603    		 8 C12 H21 N O8 S InChI=1S/C12H21NO8S/c1-10
    (2)18-7-5-16-12(6-17-22(1
    3,14)15)9(8(7)19-10)20-11
    (3,4)21-12/h7-9H,5-6H2,1-
    4H3,(H2,13,14,15)/t7-,8-,
    9+,12+/m1/s1;
    KJADKKWYZYXHBB-XBWDGYHZSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O
    )N)C; O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)
    C)(C)C)N; CC1(C)O[C@@H]2CO[C@@]3(CO[S](N
    )(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1; CC1(O[
    C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)
    C)COS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CO[
    S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1    		 [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate;
    topiramate
    38394
    TOS    		 0 C7 H8 O2 S InChI=1S/C7H8O2S/c1-6-2-4
    -7(5-3-6)10(8)9/h2-5H,1H3
    ,(H,8,9);
    FXJVNINSOKCNJP-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](O)=O; Cc1ccc(cc1)S(=O)O;
    Cc1ccc(cc1)[S@@](=O)O; O=S(O)c1ccc(cc1)C    		 P-SULFINOTOLUENE
    38395
    TOT
    ZINC000087520179    		 0 C49 H58 N6 S2 InChI=1S/C49H58N6S2/c1-50
    -44-22-11-13-24-46(44)56-
    48(50)36-38-26-30-52(42-2
    0-9-7-18-40(38)42)28-15-3
    2-54(3,4)34-17-35-55(5,6)
    33-16-29-53-31-27-39(41-1
    9-8-10-21-43(41)53)37-49-
    51(2)45-23-12-14-25-47(45
    )57-49/h7-14,18-27,30-31,
    36-37H,15-17,28-29,32-35H
    2,1-6H3/q+4;
    RUIOCPBCVXVVMB-UHFFFAOYSA-N    		 S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)
    CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cc
    cc4)c(cc5)\C=C7/Sc6ccccc6N7C)C; CN1\C(Sc
    2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+
    ](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c
    7ccccc47)c8ccccc38; CN1C(Sc2ccccc12)=Cc3
    cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]
    4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc3
    8; CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CC
    C[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5
    cccc6)C=C7N(c8ccccc8S7)C; CN1/C(=C/c2c3c
    ([n+](cc2)CCC[N+](CCC[N+](CCC[n+]4c5c(c(
    cc4)/C=C/6\Sc7c(cccc7)N6C)cccc5)(C)C)(C)
    C)cccc3)/Sc8c1cccc8    		 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
    38396
    TOU
    CHEMBL260876
    ZINC000008437745    		 7 C H4 N2 S InChI=1S/CH4N2S/c2-1(3)4/
    h(H4,2,3,4);
    UMGDCJDMYOKAJW-UHFFFAOYSA-N    		 C(=S)(N)N; NC(N)=S; S=C(N)N THIOUREA
    38397
    TOV
    CHEMBL5188250    		 4 C24 H20 F N5 O3 S InChI=1S/C24H20FN5O3S/c1-
    13(31)27-20-11-15(8-9-26-
    20)22-21(29-24(30-22)34-2
    )14-4-3-5-16(10-14)28-23(
    33)18-12-17(32)6-7-19(18)
    25/h3-12,32H,1-2H3,(H,28,
    33)(H,29,30)(H,26,27,31);
    UEOPDLSNUIJOSR-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(
    c3)NC(=O)c4cc(ccc4F)O; O=C(c1cc(ccc1F)O)
    Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c
    4; CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cc
    cc(NC(=O)c4cc(O)ccc4F)c3    		 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
    38398
    TOW
    CHEMBL5086019    		 1 C12 H14 Cl N3 O2 InChI=1S/C12H14ClN3O2/c1-
    15(2)11-9-4-3-8(13)7-10(9
    )16(5-6-17)12(18)14-11/h3
    -4,7,17H,5-6H2,1-2H3;
    FJRUQGUWEHZXSI-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO; CN(C)
    C1=NC(=O)N(CCO)c2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
    38399
    TOX
    DB08638
    ZINC000098209458    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-9
    (11(14)15)5-7-6-13(17-16)
    10-4-2-1-3-8(7)10/h1-4,6,
    9,16H,5,12H2,(H,14,15)/t9
    -/m0/s1;
    STOHYHPMXPRWTJ-VIFPVBQESA-N    		 c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N; N[C@@H](
    Cc1cn(OO)c2ccccc12)C(O)=O; O=C(O)C(N)Cc2
    c1ccccc1n(OO)c2; c1ccc2c(c1)c(cn2OO)C[C@
    @H](C(=O)O)N; N[CH](Cc1cn(OO)c2ccccc12)C
    (O)=O    		 1-hydroperoxy-L-tryptophan
    38400
    TOY
    CHEMBL1747
    DB00684
    ZINC000008214692    		 24 C18 H37 N5 O9 InChI=1S/C18H37N5O9/c19-3
    -9-8(25)2-7(22)17(29-9)31
    -15-5(20)1-6(21)16(14(15)
    28)32-18-13(27)11(23)12(2
    6)10(4-24)30-18/h5-18,24-
    28H,1-4,19-23H2/t5-,6+,7+
    ,8-,9+,10+,11-,12+,13+,14
    -,15+,16-,17+,18+/m0/s1;
    NLVFBUXFDBBNBW-PBSUHMDJSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2
    O)[CH](N)C[CH]1O; O(C2C(O)C(OC1OC(CN)C(O
    )CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O
    )O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)
    O)OC3C(CC(C(O3)CN)O)N)N; NC[C@H]1O[C@H](
    O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3
    O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]
    2O)[C@H](N)C[C@@H]1O    		 TOBRAMYCIN;
    4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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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