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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41801
    T71
    ZINC000005120545    		 1 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c1-1
    1-4-5-12(2)14(10-11)20(18
    ,19)16-8-6-15(7-9-16)13(3
    )17/h4-5,10H,6-9H2,1-3H3;
    ISTPGRLEOGSGGV-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C;
    Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C
    ; N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C
    )=O    		 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    41802
    T72
    CHEMBL4855847    		 1 C20 H13 F6 N O3 InChI=1S/C20H13F6NO3/c21-
    19(22,23)13-8-12(9-14(10-
    13)20(24,25)26)18-17(11-4
    -2-1-3-5-11)27-15(30-18)6
    -7-16(28)29/h1-5,8-10H,6-
    7H2,(H,28,29);
    KMMWBOHSOIDNLP-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)
    C(F)(F)F)C(F)(F)F; OC(=O)CCc1oc(c2cc(cc(
    c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3    		 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid;
    3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
    41803
    T73
    ZINC000002146360    		 3 C17 H22 O3 InChI=1S/C17H22O3/c1-16(2
    )12-8-9-17(16,3)14(10-12)
    20-15(19)11-4-6-13(18)7-5
    -11/h4-7,12,14,18H,8-10H2
    ,1-3H3/t12-,14+,17+/m0/s1;
    WZBMPPVYPMMRNT-DXCKQFNASA-N    		 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc
    (cc3)O; CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)
    OC(=O)c3ccc(O)cc3; O=C(OC1C2(C(C(C1)CC2)
    (C)C)C)c3ccc(cc3)O; CC1(C)[CH]2CC[C]1(C)
    [CH](C2)OC(=O)c3ccc(O)cc3; CC1(C2CCC1(C(
    C2)OC(=O)c3ccc(cc3)O)C)C    		 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
    41804
    T74
    CHEMBL472392
    ZINC000053281978    		 2 C29 H38 N8 O InChI=1S/C29H38N8O/c1-20-
    7-6-8-21(2)25(20)33-26-24
    -19-31-28(34-27(24)37(35-
    26)16-13-29(3,4)38-5)32-2
    2-9-11-23(12-10-22)36-17-
    14-30-15-18-36/h6-12,19,3
    0H,13-18H2,1-5H3,(H,33,35
    )(H,31,32,34);
    RDCUCMDUDZPOOV-UHFFFAOYSA-N    		 O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(n
    c2)Nc3ccc(cc3)N4CCNCC4; COC(C)(C)CCn1nc(
    Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)
    nc13; Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(
    C)OC)Nc4ccc(cc4)N5CCNCC5)C    		 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
    41805
    T75
    CHEMBL363648
    DB16108
    ZINC000006717791    		 2 C24 H21 N3 O S InChI=1S/C24H21N3OS/c1-3-
    21-27-22(18-11-7-8-16(2)1
    4-18)23(29-21)19-12-13-25
    -20(15-19)26-24(28)17-9-5
    -4-6-10-17/h4-15H,3H2,1-2
    H3,(H,25,26,28);
    HEKAIDKUDLCBRU-UHFFFAOYSA-N    		 O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C
    )CC)c4; CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)
    c(n1)c4cccc(C)c4; CCc1nc(c(s1)c2ccnc(c2)
    NC(=O)c3ccccc3)c4cccc(c4)C    		 TAK-715;
    N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRIDIN-2-YL}BENZAMIDE
    41806
    T76
    CHEMBL1236167
    ZINC000013537324    		 1 C25 H33 Cl N4 O5 InChI=1S/C25H33ClN4O5/c26
    -18-8-9-20-17(13-18)14-28
    -24(33)19-7-4-12-30(19)25
    (34)23(16-5-2-1-3-6-16)29
    -21(31)10-11-27-22(32)15-
    35-20/h8-9,13,16,19,23H,1
    -7,10-12,14-15H2,(H,27,32
    )(H,28,33)(H,29,31)/t19-,
    23+/m0/s1;
    CNGULIMOMYJRBP-WMZHIEFXSA-N    		 c1cc2c(cc1Cl)CNC(=O)C3CCCN3C(=O)C(NC(=O)
    CCNC(=O)CO2)C4CCCCC4; Clc1ccc2OCC(=O)NCC
    C(=O)N[CH](C3CCCCC3)C(=O)N4CCC[CH]4C(=O)
    NCc2c1; Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3
    CCCCC3)C(=O)N4CCC[C@H]4C(=O)NCc2c1; c1cc
    2c(cc1Cl)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](N
    C(=O)CCNC(=O)CO2)C4CCCCC4; Clc4cc1c(OCC(
    =O)NCCC(=O)NC(C(=O)N2C(C(=O)NC1)CCC2)C3C
    CCCC3)cc4    		 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
    41807
    T77
    CHEMBL2087873
    ZINC000035850835    		 2 C26 H29 N5 O S2 InChI=1S/C26H29N5OS2/c1-3
    1(2)12-13-32-20-10-8-19(9
    -11-20)24-22(18-6-4-3-5-7
    -18)23-25(28-17-29-26(23)
    30-24)27-16-21-33-14-15-3
    4-21/h3-11,17,21H,12-16H2
    ,1-2H3,(H2,27,28,29,30);
    RHDMCDPPAAUUMD-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4
    )c3c2c5ccccc5; CN(C)CCOc1ccc(cc1)c2c(c3c
    ([nH]2)ncnc3NCC4SCCS4)c5ccccc5; n4c(NCC1
    SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)
    nc5nc4    		 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    41808
    T78
    CHEMBL5193591    		 1 C20 H19 Cl F4 N6 O4 InChI=1S/C20H19ClF4N6O4/c
    1-4-30-13(8-32)29-31(19(3
    0)34)16-12(22)7-11(18(28-
    16)35-10(3)20(23,24)25)17
    (33)27-14-9(2)5-6-26-15(1
    4)21/h5-7,10,32H,4,8H2,1-
    3H3,(H,27,33)/t10-/m0/s1;
    XEDJGCIOZDHXOR-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F
    )C(=O)Nc3c(ccnc3Cl)C)F)CO; CCN1C(=NN(C1=
    O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc
    3c(ccnc3Cl)C)F)CO; CCN1C(=NN(C1=O)c2nc(O
    [C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccn
    c3Cl)CO; CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F
    )(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO; Cc1
    ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)
    F)N1N=C(CO)N(CC)C1=O    		 (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    41809
    T79
    ZINC000001721174    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-2-3-4
    -5(7)6(8)9/h5H,4,7H2,1H3,
    (H,8,9)/t5-/m0/s1;
    VDWGCMRALYSYJV-YFKPBYRVSA-N    		 CC#CC[C@@H](C(=O)O)N; CC#CC[CH](N)C(O)=O
    ; CC#CC[C@H](N)C(O)=O; CC#CCC(C(=O)O)N    		 (2S)-2-azanylhex-4-ynoic acid;
    (S)-2-Aminohex-4-ynoic acid;
    peptide staple
    41810
    T7A
    CHEMBL4759082
    ZINC000000181061    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-6
    (13)11-10-12-9-7(14-2)4-3
    -5-8(9)15-10/h3-5H,1-2H3,
    (H,11,12,13);
    AQDZPXNDPBKKSZ-UHFFFAOYSA-N    		 CC(=O)Nc1nc2c(cccc2s1)OC; COc1cccc2sc(NC
    (C)=O)nc12; n2c1c(cccc1OC)sc2NC(C)=O    		 N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
    41811
    T7B
    ZINC000003258337    		 2 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-9
    -11(13-10(15)12-9)6-5-7-3
    -1-2-4-8(7)11/h1-4H,5-6H2
    ,(H2,12,13,14,15)/t11-/m0
    /s1;
    CDALGRHRPPTQPM-NSHDSACASA-N    		 O=C1NC(=O)[C]2(CCc3ccccc23)N1; O=C1NC(=O
    )NC21CCc1ccccc12; c1ccc2c(c1)CCC23C(=O)N
    C(=O)N3; c1ccc2c(c1)CC[C@@]23C(=O)NC(=O)
    N3; O=C1NC(=O)[C@@]2(CCc3ccccc23)N1    		 (1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
    41812
    T7C    		 0 C7 H14 N2 O3 S InChI=1S/C7H14N2O3S/c8-6(
    10)5-9-2-4-13-3-1-7(11)12
    /h9H,1-5H2,(H2,8,10)(H,11
    ,12);
    MUBXWBWLTBTNGS-UHFFFAOYSA-N    		 NC(=O)CNCCSCCC(O)=O; C(CSCCNCC(=O)N)C(=O
    )O; O=C(N)CNCCSCCC(=O)O    		 3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid
    41813
    T7D
    CHEMBL433117
    ZINC000026388353    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-11
    (17)16-9-7-13(8-10-16)15-
    14(18)12-5-3-2-4-6-12/h2-
    6,13H,7-10H2,1H3,(H,15,18
    );
    KFVWQRVNMHXHKB-UHFFFAOYSA-N    		 N(C1CCN(CC1)C(C)=O)C(c2ccccc2)=O; CC(=O)
    N1CCC(CC1)NC(=O)c2ccccc2    		 N-(1-acetylpiperidin-4-yl)benzamide
    41814
    T7F
    CHEMBL71752
    DB12131
    ZINC000019796031    		 1 C22 H26 N2 O2 InChI=1S/C22H26N2O2/c1-3-
    22-11-7-12-23-13-10-16-15
    -8-5-6-9-17(15)24(19(16)2
    0(22)23)18(14-22)21(25)26
    -4-2/h5-6,8-9,14,20H,3-4,
    7,10-13H2,1-2H3/t20-,22+/
    m1/s1;
    DDNCQMVWWZOMLN-IRLDBZIGSA-N    		 CC[C@@]12CCCN3[C@@H]1c4c(c5ccccc5n4C(=C2
    )C(=O)OCC)CC3; CCOC(=O)C1=C[C]2(CC)CCCN3
    CCc4c5ccccc5n1c4[CH]23; CCC12CCCN3C1c4c(
    c5ccccc5n4C(=C2)C(=O)OCC)CC3; CCOC(=O)C1
    =C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23    		 Vinpocetine;
    Ethyl apovincaminate
    41815
    T7G    		 1 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c1-10
    (17)16-8-6-11(7-9-16)14(1
    9)15-12-4-2-3-5-13(12)18/
    h2-5,11,18H,6-9H2,1H3,(H,
    15,19);
    YKBMCZDLJSTFOC-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O; N2(CCC(
    C(Nc1ccccc1O)=O)CC2)C(C)=O    		 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
    41816
    T7H    		 0 C7 H13 N O4 S InChI=1S/C7H13NO4S/c9-6(1
    0)1-3-13-4-2-8-5-7(11)12/
    h8H,1-5H2,(H,9,10)(H,11,1
    2);
    CKNRVCNEJKWKTH-UHFFFAOYSA-N    		 OC(=O)CCSCCNCC(O)=O; C(CSCCNCC(=O)O)C(=O
    )O; OC(=O)CNCCSCCC(=O)O    		 3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
    41817
    T7I
    CHEMBL5438956    		 4 C19 H12 F3 N3 O InChI=1S/C19H12F3N3O/c20-
    19(21,22)17-16(13-9-5-2-6
    -10-13)18-23-14(11-15(26)
    25(18)24-17)12-7-3-1-4-8-
    12/h1-11,24H;
    OOAHQJLYDSAULT-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(
    F)F)c4ccccc4; FC(F)(F)C1=C(c2ccccc2)C3=N
    C(=CC(=O)N3N1)c4ccccc4    		 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
    41818
    T7J
    ZINC000002697128    		 1 C13 H15 N O3 S InChI=1S/C13H15NO3S/c1-10
    -3-5-12(6-4-10)14(11(2)15
    )13-7-8-18(16,17)9-13/h3-
    8,13H,9H2,1-2H3/t13-/m1/s
    1;
    PPKLPLWDJXRWSL-CYBMUJFWSA-N    		 Cc1ccc(cc1)N([C@H]2CS(=O)(=O)C=C2)C(=O)C
    ; C=1S(CC(C=1)N(c2ccc(C)cc2)C(=O)C)(=O)=
    O; CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(
    C)cc2; Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=
    O)C; CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc
    (C)cc2    		 N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide
    41819
    T7K    		 1 C21 H29 N4 O7 Yb InChI=1S/C21H32N4O7.Yb/c2
    6-18-3-1-17(2-4-18)13-22-
    5-7-23(14-19(27)28)9-11-2
    5(16-21(31)32)12-10-24(8-
    6-22)15-20(29)30;/h1-4,26
    H,5-16H2,(H,27,28)(H,29,3
    0)(H,31,32);/q;+7/p-3;
    CKUMJXQWUQKKED-UHFFFAOYSA-K    		 c1cc(ccc1C[N+]23CC[N+]45[Yb]2678([N+](CC
    4)(CC[N+]6(CC3)CC(=O)O7)CC(=O)O8)OC(=O)C
    5)O; Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Y
    b](OC(=O)C4)OC(=O)C3)cc1    		 neutral Yb(III)-caged complex;
    8-[(4-hydroxyphenyl)methyl]-2,17,18-trioxa-5,8,11,14-tetraza-1(gamma)-ytterbatricyclo[9.6.3.25,14]docosane-3,16,19-trione;
    Yb(III) clathrochelate
    41820
    T7L
    CHEMBL4572726
    ZINC000006116819    		 3 C10 H7 N O2 S InChI=1S/C10H7NO2S/c12-10
    (13)8-6-11-9(14-8)7-4-2-1
    -3-5-7/h1-6H,(H,12,13);
    LCALUFNLWHYTKX-UHFFFAOYSA-N    		 O=C(O)c1cnc(s1)c1ccccc1; OC(=O)c1sc(nc1)
    c2ccccc2; c1ccc(cc1)c2ncc(s2)C(=O)O    		 2-phenyl-1,3-thiazole-5-carboxylic acid
    41821
    T7M
    ZINC000263621189    		 19 C46 H82 O16 P2 InChI=1S/C46H82O16P2/c1-3
    -5-7-9-11-13-15-17-19-20-
    21-23-25-27-29-31-33-35-4
    0(48)60-38(36-58-39(47)34
    -32-30-28-26-24-22-18-16-
    14-12-10-8-6-4-2)37-59-64
    (56,57)62-46-43(51)41(49)
    45(42(50)44(46)52)61-63(5
    3,54)55/h11,13,17,19,21,2
    3,27,29,38,41-46,49-52H,3
    -10,12,14-16,18,20,22,24-
    26,28,30-37H2,1-2H3,(H,56
    ,57)(H2,53,54,55)/b13-11-
    ,19-17-,23-21-,29-27-/t38
    -,41-,42+,43-,44-,45+,46+
    /m1/s1;
    WSLBJQQQZZTFBA-NPJVAJNNSA-N    		 CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O
    )O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O
    )=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C
    \C\C=C/C/C=C\CCCCC; CCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O
    )O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; O=
    C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC
    CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(
    O)C1O)CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@
    H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=
    O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC; CCCCC
    CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]
    1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)
    [CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC    		 (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
    Phosphatidylinositol-4-phosphate
    41822
    T7O
    CHEMBL4166143    		 4 C16 H14 O4 InChI=1S/C16H14O4/c1-11(1
    7)20-10-12-4-2-5-13(8-12)
    14-6-3-7-15(9-14)16(18)19
    /h2-9H,10H2,1H3,(H,18,19);
    BHNLEDGKZQUQLL-UHFFFAOYSA-N    		 CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O; CC(=
    O)OCc1cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(acetyloxymethyl)phenyl]benzoic acid
    41823
    T7P
    ZINC000005071275    		 1 C12 H12 F N O3 S InChI=1S/C12H12FNO3S/c1-9
    (15)14(11-4-2-10(13)3-5-1
    1)12-6-7-18(16,17)8-12/h2
    -7,12H,8H2,1H3/t12-/m1/s1;
    ZNQRDHIQBZKZBG-GFCCVEGCSA-N    		 CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2; CC
    (=O)N(c1ccc(cc1)F)[C@H]2CS(=O)(=O)C=C2;
    CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)c
    c2; C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)c
    c2; CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(
    F)cc2    		 N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide
    41824
    T7Q    		 4 C16 H15 N2 O3 InChI=1S/C16H14N2O3/c17-1
    2(16(20)21)8-9-5-6-14-11(
    7-9)15(19)10-3-1-2-4-13(1
    0)18-14/h1-7,12H,8,17H2,(
    H,18,19)(H,20,21)/p+1/t12
    -/m0/s1;
    NPALYBYZIAGBTE-LBPRGKRZSA-O    		 [NH3+][CH](Cc1ccc2Nc3ccccc3C(=O)c2c1)C(O
    )=O; c1ccc2c(c1)C(=O)c3cc(ccc3N2)CC(C(=O
    )O)[NH3+]; [NH3+][C@@H](Cc1ccc2Nc3ccccc3
    C(=O)c2c1)C(O)=O; O=C(O)C([NH3+])Cc1cc2C
    (=O)c3ccccc3Nc2cc1; c1ccc2c(c1)C(=O)c3cc
    (ccc3N2)C[C@@H](C(=O)O)[NH3+]    		 (2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid;
    acridone amino acid (RS1)
    41825
    T7R    		 2 C20 H24 N10 O14 P2 S4 W InChI=1S/2C10H14N5O6PS2.2
    O.W/c2*11-10-14-7-4(8(16)
    15-10)12-3-6(24)5(23)2(21
    -9(3)13-7)1-20-22(17,18)1
    9;;;/h2*2-3,9,12,23-24H,1
    H2,(H2,17,18,19)(H4,11,13
    ,14,15,16);;;/q;;;;+4/p-4
    /t2*2-,3+,9-;;;/m11.../s1;
    KOSOUPJZBKQLDF-RRYOYCSRSA-J    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O
    )=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[CH]7
    NC8=C(N[CH]7O[CH]6CO[P](O)(O)=O)N=C(N)NC
    8=O)C(=O)N1; C(C1C2=C(C3C(O1)NC4=C(N3)C(
    =O)NC(=N4)N)S[W]5(=O)(=O)(S2)SC6=C(S5)C7
    C(NC8=C(N7)C(=O)NC(=N8)N)OC6COP(=O)(O)O)
    OP(=O)(O)O; C([C@@H]1C2=C([C@H]3[C@@H](O
    1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(=O)(=O)(S
    2)SC6=C(S5)[C@H]7[C@H](NC8=C(N7)C(=O)NC(
    =N8)N)O[C@@H]6COP(=O)(O)O)OP(=O)(O)O; NC
    1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)
    (O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[C@
    @H]7NC8=C(N[C@@H]7O[C@@H]6CO[P](O)(O)=O)
    N=C(N)NC8=O)C(=O)N1    		 tungsten cofactor;
    [(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-6-sulfanyl-3,4~{a},5,5~{a},8,9~{a}-hexahydropyrano[3,2-g]pteridin-7-yl]sulfanyl-[[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-7-sulfanyl-3,5,5~{a},6,7,8,9~{a},10-octahydropyrano[3,2-g]pteridin-6-yl]sulfanyl]-bis($l^{1}-oxidanyl)tungsten
    41826
    T7S    		 1 C13 H22 N2 O2 InChI=1S/C13H22N2O2/c1-11
    (16)14-9-5-12(6-10-14)13(
    17)15-7-3-2-4-8-15/h12H,2
    -10H2,1H3;
    VFXWKIZCOQQJGS-UHFFFAOYSA-N    		 N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O; CC(=O)N
    1CCC(CC1)C(=O)N2CCCCC2    		 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
    41827
    T7U
    ZINC000000340344    		 2 C10 H11 N O2 InChI=1S/C10H11NO2/c12-9-
    4-2-1-3-8(9)10(13)11-7-5-
    6-7/h1-4,7,12H,5-6H2,(H,1
    1,13);
    UWYBOEZQGCFECQ-UHFFFAOYSA-N    		 Oc1ccccc1C(=O)NC2CC2; c1ccc(c(c1)C(=O)NC
    2CC2)O; O=C(NC1CC1)c1ccccc1O    		 N-cyclopropyl-2-hydroxybenzamide
    41828
    T7V    		 1 C10 H12 Cl N O InChI=1S/C10H12ClNO/c1-7(
    12-8(2)13)9-4-3-5-10(11)6
    -9/h3-7H,1-2H3,(H,12,13)/
    t7-/m0/s1;
    XDFGWKFEFHPPQO-ZETCQYMHSA-N    		 C[C@H](c1cccc(c1)Cl)NC(=O)C; c1cc(Cl)cc(
    C(C)NC(=O)C)c1; CC(c1cccc(c1)Cl)NC(=O)C;
    C[C@H](NC(C)=O)c1cccc(Cl)c1; C[CH](NC(C
    )=O)c1cccc(Cl)c1    		 N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
    41829
    T7W    		 1 C20 H22 N6 O4 InChI=1S/C20H22N6O4/c1-20
    (2,9-17(28)29)8-16(27)26-
    10-14-13(22-11-23-14)7-15
    (26)19-24-18(25-30-19)12-
    3-5-21-6-4-12/h3-6,11,15H
    ,7-10H2,1-2H3,(H,22,23)(H
    ,28,29)/t15-/m1/s1;
    BOQIHBGLAJGBMU-OAHLLOKOSA-N    		 CC(C)(CC(=O)N1Cc2c([nH]cn2)CC1c3nc(no3)c
    4ccncc4)CC(=O)O; CC(C)(CC(O)=O)CC(=O)N1C
    c2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4; CC(C)
    (CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c
    4ccncc4)CC(=O)O; CC(C)(CC(O)=O)CC(=O)N1C
    c2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4    		 (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid;
    3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
    41830
    T7X
    ZINC000584905691    		 95 C47 H83 O13 P InChI=1S/C47H83O13P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-24-26-28-30-32-34-36-41
    (49)59-39(38-58-61(55,56)
    60-47-45(53)43(51)42(50)4
    4(52)46(47)54)37-57-40(48
    )35-33-31-29-27-25-23-21-
    18-16-14-12-10-8-6-4-2/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-54H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,55,56)/b1
    3-11+,19-17+,24-22-,30-28
    -/t39-,42-,43-,44+,45-,46
    -,47-/m1/s1;
    KRTOMQDUKGRFDJ-TWUHCGEESA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=
    O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]
    (O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C/C=C/C/C
    =C/CCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COP(
    =O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=
    CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC
    =CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@
    H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@
    H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C/C
    /C=C/CCCCC; C1(C(C(C(C(C1O)O)O)O)O)OP(OC
    C(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CC\C=C\CCC
    CC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O    		 Phosphatidylinositol
    41831
    T7Y
    CHEMBL1565601
    ZINC000000290981    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-9(
    15)13-10-4-2-5-11(8-10)14
    -7-3-6-12(14)16/h2,4-5,8H
    ,3,6-7H2,1H3,(H,13,15);
    CNXMKORZVSCVGQ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)N2CCCC2=O; N2(c1cccc(c1
    )NC(C)=O)CCCC2=O    		 N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
    41832
    T7Z
    CHEMBL2312189
    ZINC000043207877    		 3 C21 H23 N7 O3 S2 InChI=1S/C21H23N7O3S2/c1-
    13-4-5-16(10-17(13)33(29,
    30)28-6-8-31-9-7-28)26-20
    -24-12-15(11-22)18(27-20)
    19-14(2)25-21(23-3)32-19/
    h4-5,10,12H,6-9H2,1-3H3,(
    H,23,25)(H,24,26,27);
    SSEDQERECATUBR-UHFFFAOYSA-N    		 O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c
    (n3)C=4S/C(=N/C)NC=4C)C; CN=C1NC(=C(S1)c
    2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)nc
    c2C#N)C; Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3
    ncc(c(n3)C4=C(NC(=NC)S4)C)C#N    		 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
    41833
    T80
    ZINC000015657542    		 2 C29 H58 O7 InChI=1S/C29H58O7/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-29(30)36-28-2
    7-35-26-25-34-24-23-33-22
    -21-32-20-19-31-2/h3-28H2
    ,1-2H3;
    AKUODCGCIHXMIY-UHFFFAOYSA-N    		 O=C(OCCOCCOCCOCCOCCOC)CCCCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC    		 METHYLPENTA(OXYETHYL) HEPTADECANOATE
    41834
    T81
    CHEMBL1493596
    ZINC000019633911    		 1 C11 H15 Br N2 O S InChI=1S/C11H15BrN2OS/c1-
    9(15)14-6-4-13(5-7-14)8-1
    0-2-3-11(12)16-10/h2-3H,4
    -8H2,1H3;
    DJIREERJIYHRHW-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Br; CC(=O)N1
    CCN(CC1)Cc2ccc(s2)Br; CC(=O)N1CCN(CC1)Cc
    2sc(Br)cc2    		 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    41835
    T82    		 2 C16 H15 Br Cl N3 O2 InChI=1S/C16H15BrClN3O2/c
    17-14-6-10(4-5-15(14)22)9
    -20-21-16(23)13(8-19)11-2
    -1-3-12(18)7-11/h1-7,9,13
    ,22H,8,19H2,(H,21,23)/b20
    -9+/t13-/m1/s1;
    NCMIGNFSEKGWIC-PCQWDSEFSA-N    		 NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(C
    l)c2; c1cc(cc(c1)Cl)C(CN)C(=O)NN=Cc2ccc(
    c(c2)Br)O; c1cc(cc(c1)Cl)[C@@H](CN)C(=O)
    N/N=C/c2ccc(c(c2)Br)O; NC[C@@H](C(=O)N\N
    =C\c1ccc(O)c(Br)c1)c2cccc(Cl)c2    		 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium;
    (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
    41836
    T83
    CHEMBL71851
    ZINC000000057733    		 20 C10 H8 O4 InChI=1S/C10H8O4/c1-13-9-
    4-6-2-3-10(12)14-8(6)5-7(
    9)11/h2-5,11H,1H3;
    RODXRVNMMDRFIK-UHFFFAOYSA-N    		 COc1cc2C=CC(=O)Oc2cc1O; COc1cc2c(cc1O)OC
    (=O)C=C2    		 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
    41837
    T84    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-10
    (14)13-5-3-12(4-6-13)8-11
    -2-7-15-9-11/h2,7,9H,3-6,
    8H2,1H3;
    GHWOPOKXTBUQPP-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cscc2; CC(=O)N1CCN(CC
    1)Cc2ccsc2; N1(CCN(CC1)C(C)=O)Cc2ccsc2    		 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one
    41838
    T85    		 1 C16 H11 I N2 O InChI=1S/C16H11IN2O/c17-1
    5-10-14(7-6-13(15)11-20)1
    9-9-8-18-16(19)12-4-2-1-3
    -5-12/h1-11H;
    YTYJHXITLKRCCU-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)I)C=O; Ic1cc
    (ccc1C=O)n2ccnc2c3ccccc3    		 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
    41839
    T86
    CHEMBL3797442
    ZINC000653841632    		 4 C15 H12 Cl2 N2 O4 InChI=1S/C15H12Cl2N2O4/c1
    -23-13-5-2-8(14(20)19-22)
    6-12(13)18-15(21)10-4-3-9
    (16)7-11(10)17/h2-7,22H,1
    H3,(H,18,21)(H,19,20);
    DSWXYOCCSDFQSQ-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO;
    COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO    		 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
    41840
    T87
    DB04107
    ZINC000006409740    		 3 C29 H31 N7 O3 InChI=1S/C29H31N7O3/c1-3-
    38-26(37)18-39-35-27(22-6
    -4-5-15-32-22)29(13-14-29
    )20-9-12-24-23(16-20)34-2
    5(36(24)2)17-33-21-10-7-1
    9(8-11-21)28(30)31/h4-12,
    15-16,33H,3,13-14,17-18H2
    ,1-2H3,(H3,30,31)/b35-27-;
    RNOYCNIZOAIUSV-LSWMGQQCSA-N    		 [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(
    CC4)/C(=N\OCC(=O)OCC)/c5ccccn5)\N; O=C(O
    CC)CO\N=C(\c1ncccc1)C5(c4ccc2c(nc(n2C)CN
    c3ccc(C(=[N@H])N)cc3)c4)CC5; CCOC(=O)CO\
    N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc
    (cc5)C(N)=N)nc4c3; CCOC(=O)CON=C(c1ccccn
    1)C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)
    nc4c3; [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2
    C)C4(CC4)C(=NOCC(=O)OCC)c5ccccn5)N    		 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
    41841
    T88
    CHEMBL521808
    ZINC000038383143    		 4 C22 H30 Cl2 N2 O4 S InChI=1S/C22H30Cl2N2O4S/c
    1-3-4-12-26(13-11-17-5-10
    -21(23)22(24)14-17)15-19(
    27)16-30-20-8-6-18(7-9-20
    )25-31(2,28)29/h5-10,14,1
    9,25,27H,3-4,11-13,15-16H
    2,1-2H3/t19-/m1/s1;
    NHYMWKHINJIWJL-LJQANCHMSA-N    		 CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@H](COc2ccc(
    cc2)NS(=O)(=O)C)O; c1(c(Cl)ccc(c1)CCN(CC
    (COc2ccc(cc2)NS(=O)(C)=O)O)CCCC)Cl; CCCC
    N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=
    O)(=O)C)O; CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@
    @H](O)COc2ccc(N[S](C)(=O)=O)cc2; CCCCN(C
    Cc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C
    )(=O)=O)cc2    		 N-{4-[(2R)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    41842
    T89
    ZINC000019780845    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c15-10
    -11-6-8-14(9-7-11)13(16)1
    2-4-2-1-3-5-12/h1-5,11,15
    H,6-10H2;
    RLTIVBMLQJFUOB-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCC(CC2)CO; O=C(c1ccccc
    1)N1CCC(CO)CC1; OCC1CCN(CC1)C(=O)c2ccccc
    2    		 [4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
    41843
    T8A    		 1 C17 H17 N O InChI=1S/C17H17NO/c1-13(1
    9)18-11-15-9-5-6-10-16(15
    )17(12-18)14-7-3-2-4-8-14
    /h2-10,17H,11-12H2,1H3/t1
    7-/m0/s1;
    SORYMMAUHZPBJM-KRWDZBQOSA-N    		 CC(=O)N1Cc2ccccc2C(C1)c3ccccc3; CC(=O)N1
    Cc2ccccc2[C@@H](C1)c3ccccc3; CC(=O)N1C[C
    @@H](c2ccccc2)c3ccccc3C1; c2cc3C(c1ccccc
    1)CN(C(C)=O)Cc3cc2; CC(=O)N1C[CH](c2cccc
    c2)c3ccccc3C1    		 1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
    41844
    T8B
    CHEMBL2261578
    ZINC000100078574    		 0 C32 H24 O12 InChI=1S/C32H24O12/c1-41-
    29-24(21(35)13-20(34)18-6
    -4-5-7-19(18)33)17(12-23(
    36)37)10-15-8-14-9-16-11-
    22(31(39)43-3)44-32(40)26
    (16)28(38)25(14)30(42-2)2
    7(15)29/h4-11,13,33-34,38
    H,12H2,1-3H3,(H,36,37)/b2
    0-13-;
    GGEDVBUCHDZLTH-MOSHPQCFSA-N    		 COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(
    /c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(
    =O)OC; O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(
    OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C
    =5)CC(=O)O; COc1c2c(cc3c1c(c(c(c3)CC(=O)
    O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)
    OC(=C5)C(=O)OC; COC(=O)C1=Cc2cc3cc4cc(CC
    (O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC
    )c3c(O)c2C(=O)O1; COC(=O)C1=Cc2cc3cc4cc(
    CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4
    c(OC)c3c(O)c2C(=O)O1    		 Thermorubin;
    {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
    41845
    T8D    		 1 C10 H13 Cl N2 O3 S2 InChI=1S/C10H13ClN2O3S2/c
    1-8(14)12-4-6-13(7-5-12)1
    8(15,16)10-3-2-9(11)17-10
    /h2-3H,4-7H2,1H3;
    LFGOPTUHDODAIB-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2; N1
    (CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O    		 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    41846
    T8E    		 1 C11 H13 N O2 S InChI=1S/C11H13NO2S/c1-7(
    13)9-3-5-10(6-4-9)12-11(1
    4)8(2)15/h3-6,8,15H,1-2H3
    ,(H,12,14)/t8-/m0/s1;
    VSYUBCKJJRAVTH-QMMMGPOBSA-N    		 CC(C(=O)Nc1ccc(cc1)C(=O)C)S; C[C@H](S)C(
    =O)Nc1ccc(cc1)C(C)=O; C[CH](S)C(=O)Nc1cc
    c(cc1)C(C)=O    		 ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
    41847
    T8G
    ZINC000584905695    		 1 C18 H27 N O6 S InChI=1S/C18H27NO6S/c1-10
    -15(13(8-20)11(2)21)19-16
    (18(23)24)17(10)26-9-14(2
    2)25-12-6-4-3-5-7-12/h8,1
    0-13,15,17,21H,3-7,9H2,1-
    2H3,(H,23,24)/t10-,11-,13
    -,15-,17-/m1/s1;
    QMGXAXLXTHMRPO-IUSQFIQGSA-N    		 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](
    C)O)C(=O)O)SCC(=O)OC2CCCCC2; C[C@@H](O)[
    C@@H](C=O)[C@@H]1N=C([C@H](SCC(=O)OC2CCC
    CC2)[C@@H]1C)C(O)=O; CC1C(C(=NC1C(C=O)C(
    C)O)C(=O)O)SCC(=O)OC2CCCCC2; C[CH](O)[CH
    ](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH
    ]1C)C(O)=O    		 (2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    41848
    T8H    		 1 C22 H24 N2 O5 InChI=1S/C22H24N2O5/c1-12
    -14(20(27)19-16(25)8-5-9-
    17(19)26)10-11-15-18(12)2
    1(28)24(22(29)23(15)2)13-
    6-3-4-7-13/h10-11,13,25H,
    3-9H2,1-2H3;
    YVNREFSMXACTDF-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)C3CCCC3)C(=O)
    C4=C(CCCC4=O)O; CN1C(=O)N(C2CCCC2)C(=O)c
    3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    41849
    T8I    		 1 C20 H17 F3 N4 O4 InChI=1S/C20H17F3N4O4/c1-
    31-14-10-11(6-8-24-14)7-9
    -25-18(29)15-16(28)19(30)
    27-17(26-15)12-2-4-13(5-3
    -12)20(21,22)23/h2-6,8,10
    ,28H,7,9H2,1H3,(H,25,29)(
    H,26,27,30);
    YIRAQEAGUHKGLT-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccc(
    cc3)C(F)(F)F)ccn1; COc1cc(ccn1)CCNC(=O)C
    2=C(C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)O; CO
    c1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1cc
    c(cc1)C(F)(F)F    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
    41850
    T8J
    ZINC000041245459    		 1 C11 H14 N2 O2 S InChI=1S/C11H14N2O2S/c1-9
    (14)12-4-6-13(7-5-12)11(1
    5)10-3-2-8-16-10/h2-3,8H,
    4-7H2,1H3;
    VSORHSQQVYIMDG-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(=O)c2cccs2; CC(=O)N1CC
    N(CC1)C(=O)c2sccc2; N1(CCN(CC1)C(C)=O)C(
    c2cccs2)=O    		 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
    41851
    T8K    		 0 C10 H19 N3 O11 Ru InChI=1S/C10H16N2O5.NO3.3
    H2O.Ru/c1-11-2-3-12(5-11)
    10-9(16)8(15)7(14)6(4-13)
    17-10;2-1(3)4;;;;/h2-3,6-
    10,13-16H,4H2,1H3;;3*1H2;
    /q+1;-1;;;;+4/p-3/t6-,7+,
    8+,9-,10-;;;;;/m1...../s1;
    YHWXYWLAKQRSBE-BYNJHPACSA-K    		 Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C
    2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O; C
    n1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2
    C(C(C(C(O2)CO)O)O)O; Cn1cc[n+]([CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O
    )O[N+]([O-])=O; Cn1cc[n+]([C@@H]2O[C@H](
    CO)[C@H](O)[C@H](O)[C@H]2O)c1[Ru](O)(O)(
    O)O[N+]([O-])=O    		 [1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium;
    (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
    41852
    T8L    		 0 C4 H10 N O5 P S InChI=1S/C4H10NO5PS/c1-2(
    3(5)4(6)7)10-11(8,9)12/h2
    -3H,5H2,1H3,(H,6,7)(H2,8,
    9,12)/t2-,3+/m1/s1;
    LFCYSCKHAHWWSG-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)S; C[C@@
    H](O[P](O)(S)=O)[C@H](N)C(O)=O; CC(C(C(=
    O)O)N)OP(=O)(O)S; C[CH](O[P](O)(S)=O)[CH
    ](N)C(O)=O    		 Thio-phosohothreonine
    41853
    T8M    		 2 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-10
    (14)13-6-4-12(5-7-13)9-11
    -3-2-8-15-11/h2-3,8H,4-7,
    9H2,1H3;
    PEHVQKQLQOREKN-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cccs2; CC(=O)N1CCN(CC
    1)Cc2sccc2; N1(CCN(CC1)C(C)=O)Cc2cccs2    		 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    41854
    T8N    		 1 C7 H8 O6 InChI=1S/C7H8O6/c1-13-6(1
    0)3-4(7(11)12)2-5(8)9/h2H
    ,3H2,1H3,(H,8,9)(H,11,12)
    /b4-2+;
    MRNZYUAGJLJQAM-DUXPYHPUSA-N    		 COC(=O)CC(=CC(O)=O)C(O)=O; COC(=O)CC(=CC
    (=O)O)C(=O)O; COC(=O)C/C(=C\C(=O)O)/C(=O
    )O; COC(=O)C\C(=C/C(O)=O)C(O)=O; O=C(O)/
    C(=C/C(=O)O)CC(=O)OC    		 (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
    41855
    T8O
    ZINC000002572376    		 2 C7 H7 F2 N S InChI=1S/C7H7F2NS/c8-7(9)
    11-6-3-1-5(10)2-4-6/h1-4,
    7H,10H2;
    ODJCIHKBMUREOC-UHFFFAOYSA-N    		 c1cc(ccc1N)SC(F)F; Nc1ccc(SC(F)F)cc1; FC
    (F)Sc1ccc(N)cc1    		 4-[(difluoromethyl)sulfanyl]aniline
    41856
    T8P
    CHEMBL201837
    ZINC000000355741    		 1 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-11
    (16)14-7-9-15(10-8-14)12-
    3-5-13(17-2)6-4-12/h3-6H,
    7-10H2,1-2H3;
    AVCQLYXAEKNILW-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)OC; COc1ccc(cc
    1)N2CCN(CC2)C(C)=O; N2(CCN(c1ccc(cc1)OC)
    CC2)C(=O)C    		 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
    41857
    T8Q
    CHEMBL5411006    		 3 C23 H36 N6 O6 InChI=1S/C23H36N6O6/c1-23
    (2,3)35-22(33)28-9-6-14(7
    -10-28)5-4-8-24-19-16-20(
    26-12-25-19)29(13-27-16)2
    1-18(32)17(31)15(11-30)34
    -21/h12-15,17-18,21,30-32
    H,4-11H2,1-3H3,(H,24,25,2
    6)/t15-,17-,18-,21-/m1/s1;
    NYCVBKCHESHFLR-QTQZEZTPSA-N    		 CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    ; CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23
    )[CH]4O[CH](CO)[CH](O)[CH]4O)CC1; CC(C)(
    C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4
    O[C@H](CO)[C@@H](O)[C@H]4O)CC1; CC(C)(C)
    OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)C4C
    (C(C(O4)CO)O)O; CC(C)(C)OC(=O)N1CCC(CC1)
    CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O    		 N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
    41858
    T8R
    CHEMBL5573885    		 3 C22 H21 N O4 InChI=1S/C22H21NO4/c1-2-3
    -6-9-23-13-16(15-7-4-5-8-
    17(15)23)20-12-19(26)22-1
    8(25)10-14(24)11-21(22)27
    -20/h4-5,7-8,10-13,24-25H
    ,2-3,6,9H2,1H3;
    RZGZFONKKPMOLH-UHFFFAOYSA-N    		 CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4cc
    ccc14; CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(
    cc(cc4O3)O)O    		 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
    41859
    T8S    		 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c1-9(
    2)13(4)12(16)11-5-7-14(8-
    6-11)10(3)15/h9,11H,5-8H2
    ,1-4H3;
    CELKOAKJTFSHIV-UHFFFAOYSA-N    		 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O; N1(CCC(C
    (N(C(C)C)C)=O)CC1)C(=O)C; CC(C)N(C)C(=O)
    C1CCN(CC1)C(=O)C    		 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
    41860
    T8T    		 102 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-10-13-8-7(9(17)14-10)1
    2-3-15(8)6-1-4(16)5(25-6)
    2-24-30(23,31)27-29(21,22
    )26-28(18,19)20/h3-6,16H,
    1-2H2,(H,21,22)(H,23,31)(
    H2,18,19,20)(H3,11,13,14,
    17)/t4-,5+,6+,30+/m0/s1;
    IOCRYHATDKHWPM-KUFCIHQDSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=
    O)(O)O)S)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn(
    [C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3)c2N1; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)
    OP(=O)(O)O)S)O)NC(=NC2=O)N; O=P(O)(O)OP(
    =O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)
    N)CC3O; NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH
    ](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
    )c2N1    		 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
    41861
    T8U    		 1 C24 H21 F N2 O5 InChI=1S/C24H21FN2O5/c1-1
    3-16(22(30)21-18(28)4-3-5
    -19(21)29)10-11-17-20(13)
    23(31)27(24(32)26(17)2)12
    -14-6-8-15(25)9-7-14/h6-1
    1,28H,3-5,12H2,1-2H3;
    HPPMSADUKMIHGS-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc(cc3)F)
    C(=O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccc(F)
    cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4
    =O    		 3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    41862
    T8V
    ZINC000003130108    		 1 C7 H7 Cl N2 O InChI=1S/C7H7ClN2O/c1-5(1
    1)10-6-3-2-4-9-7(6)8/h2-4
    H,1H3,(H,10,11);
    KWZIDENWDCKKPW-UHFFFAOYSA-N    		 n1cccc(c1Cl)NC(C)=O; CC(=O)Nc1cccnc1Cl N-(2-chloropyridin-3-yl)acetamide
    41863
    T8W    		 6 C112 H88 O32 S8 InChI=1S/C112H96O32S8/c11
    3-105-81-41-73(33-65-1-17
    -97(18-2-65)145(121,122)1
    23)42-82(105)58-84-44-75(
    35-67-5-21-99(22-6-67)147
    (127,128)129)46-86(107(84
    )115)60-88-48-77(37-69-9-
    25-101(26-10-69)149(133,1
    34)135)50-90(109(88)117)6
    2-92-52-79(39-71-13-29-10
    3(30-14-71)151(139,140)14
    1)54-94(111(92)119)64-96-
    56-80(40-72-15-31-104(32-
    16-72)152(142,143)144)55-
    95(112(96)120)63-93-53-78
    (38-70-11-27-102(28-12-70
    )150(136,137)138)51-91(11
    0(93)118)61-89-49-76(36-6
    8-7-23-100(24-8-68)148(13
    0,131)132)47-87(108(89)11
    6)59-85-45-74(43-83(57-81
    )106(85)114)34-66-3-19-98
    (20-4-66)146(124,125)126/
    h1-32,41-56,113-120H,33-4
    0,57-64H2,(H,121,122,123)
    (H,124,125,126)(H,127,128
    ,129)(H,130,131,132)(H,13
    3,134,135)(H,136,137,138)
    (H,139,140,141)(H,142,143
    ,144)/p-8;
    MTYKCVHEIUYKCZ-UHFFFAOYSA-F    		 c1cc(ccc1Cc2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc
    (cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8cc(
    cc(c8O)Cc9cc(cc(c9O)Cc1cc(cc(c1O)C3)Cc1c
    cc(cc1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O
    )[O-])Cc1ccc(cc1)S(=O)(=O)[O-])Cc1ccc(cc
    1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O)[O-]
    )Cc1ccc(cc1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=
    O)(=O)[O-])O)S(=O)(=O)[O-]; Oc1c2Cc3cc(C
    c4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6cc
    c(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc
    8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%1
    0)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc
    %12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(
    cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16cc
    c(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17cc
    c(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c
    %11O)c9O)c7O)c5O)c3O    		 4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate;
    p-benzyl-sulfonato-calix[8]arene-PEG pseudorotaxane
    41864
    T8X    		 2 C56 H104 O16 S InChI=1S/C56H104O16S/c1-7
    -9-11-13-15-17-19-21-23-2
    4-26-28-30-32-34-41(3)36-
    42(4)37-43(5)38-44(6)54(6
    3)70-51-49(61)46(40-58)68
    -56(71-55-52(72-73(64,65)
    66)50(62)48(60)45(39-57)6
    7-55)53(51)69-47(59)35-33
    -31-29-27-25-22-20-18-16-
    14-12-10-8-2/h38,41-43,45
    -46,48-53,55-58,60-62H,7-
    37,39-40H2,1-6H3,(H,64,65
    ,66)/b44-38+/t41-,42-,43-
    ,45+,46+,48+,49+,50-,51-,
    52+,53+,55+,56+/m0/s1;
    NEVRXHPVRYSQOZ-ZZLYBKFXSA-N    		 CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C=C(C)C(=O
    )OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(
    C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O; O=S(=O
    )(O)OC2C(O)C(O)C(OC2OC1OC(CO)C(O)C(OC(=O
    )/C(=C/C(C)CC(C)CC(C)CCCCCCCCCCCCCCCC)C)
    C1OC(=O)CCCCCCCCCCCCCCC)CO; CCCCCCCCCCCC
    CCCC[CH](C)C[CH](C)C[CH](C)C=C(C)C(=O)O[
    CH]1[CH](O)[CH](CO)O[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O[S](O)(=O)=O)[CH]1OC
    (=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC[C@
    H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@
    H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=
    O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\
    C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@
    H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O
    )CO)O    		 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside;
    2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracosenoyl]-2'-sulfate-alpha-alpha'-D-trehalose
    41865
    T8Y
    ZINC000001671491    		 1 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c1-7(1
    1)9-3-5-10(6-4-9)8(2)12/h
    3-6H2,1-2H3;
    NBQBICYRKOTWRR-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(=O)C; N1(CCN(CC1)C(C)=
    O)C(=O)C; CC(=O)N1CCN(CC1)C(C)=O    		 1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
    41866
    T8Z    		 1 C20 H21 N7 InChI=1S/C20H21N7/c1-26-1
    9(12-22-25-26)20-23-16-5-
    4-14(11-17(16)24-20)13-27
    -10-2-3-18(27)15-6-8-21-9
    -7-15/h4-9,11-12,18H,2-3,
    10,13H2,1H3,(H,23,24)/t18
    -/m0/s1;
    IEEIOQSIZMWGTQ-SFHVURJKSA-N    		 Cn1c(cnn1)c2[nH]c3cc(ccc3n2)CN4CCCC4c5cc
    ncc5; Cn1nncc1c2[nH]c3cc(CN4CCC[CH]4c5cc
    ncc5)ccc3n2; Cn1nncc1c2[nH]c3cc(CN4CCC[C
    @H]4c5ccncc5)ccc3n2; Cn1c(cnn1)c2[nH]c3c
    c(ccc3n2)CN4CCC[C@H]4c5ccncc5    		 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole;
    2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole
    41867
    T90
    ZINC000001140936    		 1 C20 H21 N3 O2 S InChI=1S/C20H21N3O2S/c1-1
    4(24)17-9-10-19(25-3)18(1
    1-17)13-26-20-22-21-15(2)
    23(20)12-16-7-5-4-6-8-16/
    h4-11H,12-13H2,1-3H3;
    GBQPKTFARABQAW-UHFFFAOYSA-N    		 Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C;
    COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O    		 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
    41868
    T91
    ZINC000000201092    		 1 C14 H19 N3 O InChI=1S/C14H19N3O/c1-14(
    2,3)13(18)15-9-8-12-16-10
    -6-4-5-7-11(10)17-12/h4-7
    H,8-9H2,1-3H3,(H,15,18)(H
    ,16,17);
    UNNWFVAPBAIWDQ-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1; n1c(CC
    NC(C(C)(C)C)=O)nc2c1cccc2    		 N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
    41869
    T92
    CHEMBL3884569
    ZINC000584905699    		 1 C24 H25 Cl N6 O2 InChI=1S/C24H25ClN6O2/c1-
    3-22(32)33-21-7-5-4-6-20(
    21)28-23-19(25)16-26-24(2
    9-23)27-17-8-10-18(11-9-1
    7)31-14-12-30(2)13-15-31/
    h3-11,16H,1,12-15H2,2H3,(
    H2,26,27,28,29);
    YEUSGXFRXSLYPA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC
    (=O)C=C)n3)cc2; CN1CCN(CC1)c2ccc(cc2)Nc3
    ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl; CN1CCN(C
    C1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@
    H]=C)=O)n4    		 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
    41870
    T93    		 1 C12 H22 N2 O7 P2 InChI=1S/C12H22N2O7P2/c1-
    2-3-4-5-8-21-10-6-7-13-11
    (9-10)14-12(22(15,16)17)2
    3(18,19)20/h6-7,9,12H,2-5
    ,8H2,1H3,(H,13,14)(H2,15,
    16,17)(H2,18,19,20);
    NXVHNJBPVOSZAP-UHFFFAOYSA-N    		 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O;
    CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=
    O)c1    		 [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
    41871
    T94
    CHEMBL464853
    ZINC000044404423    		 1 C15 H22 O4 InChI=1S/C15H22O4/c1-2-3-
    4-5-6-7-8-12(16)11-9-13(1
    7)15(19)14(18)10-11/h9-10
    ,17-19H,2-8H2,1H3;
    NVFRHTFJDGAFQS-UHFFFAOYSA-N    		 CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O; O=C(c1cc
    (O)c(O)c(O)c1)CCCCCCCC; CCCCCCCCC(=O)c1c
    c(O)c(O)c(O)c1    		 1-(3,4,5-trihydroxyphenyl)nonan-1-one
    41872
    T95
    ZINC000058632335    		 2 C33 H38 N6 O4 InChI=1S/C33H38N6O4/c1-4-
    42-28-10-5-6-11-29(28)43-
    32-27(31(41)36-30-23(2)8-
    7-9-24(30)3)22-34-33(37-3
    2)35-25-12-14-26(15-13-25
    )39-18-16-38(17-19-39)20-
    21-40/h5-15,22,40H,4,16-2
    1H2,1-3H3,(H,36,41)(H,34,
    35,37);
    QFKVGNGFBPPYQL-UHFFFAOYSA-N    		 CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(
    CC4)CCO)C(=O)Nc5c(cccc5C)C; O=C(Nc1c(ccc
    c1C)C)c3c(Oc2ccccc2OCC)nc(nc3)Nc5ccc(N4C
    CN(CCO)CC4)cc5; CCOc1ccccc1Oc2nc(Nc3ccc(
    cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C    		 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
    41873
    T96
    CHEMBL259188
    ZINC000005161863    		 3 C17 H20 N6 O4 InChI=1S/C17H20N6O4/c18-1
    0-3-1-9(2-4-10)5-19-15-12
    -16(21-7-20-15)23(8-22-12
    )17-14(26)13(25)11(6-24)2
    7-17/h1-4,7-8,11,13-14,17
    ,24-26H,5-6,18H2,(H,19,20
    ,21)/t11-,13-,14-,17-/m1/
    s1;
    PMUVNAUPWLXPSA-LSCFUAHRSA-N    		 c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]
    ([C@@H]([C@H](O4)CO)O)O)N; Nc1ccc(CNc2nc
    nc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@
    H]4O)cc1; Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC
    (CO)C(O)C1O; Nc1ccc(CNc2ncnc3n(cnc23)[CH
    ]4O[CH](CO)[CH](O)[CH]4O)cc1; c1cc(ccc1C
    Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N    		 N-[(4-aminophenyl)methyl]adenosine
    41874
    T97
    CHEMBL494105
    ZINC000040431361    		 4 C22 H30 Cl2 N2 O4 S InChI=1S/C22H30Cl2N2O4S/c
    1-16(2)13-26(11-10-17-4-9
    -21(23)22(24)12-17)14-19(
    27)15-30-20-7-5-18(6-8-20
    )25-31(3,28)29/h4-9,12,16
    ,19,25,27H,10-11,13-15H2,
    1-3H3/t19-/m0/s1;
    ZAAZVMJLSXMDHB-IBGZPJMESA-N    		 CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc
    2)NS(=O)(=O)C)O; c1(Cl)c(Cl)ccc(c1)CCN(C
    C(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C; CC(C
    )CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(
    N[S](C)(=O)=O)cc2; CC(C)CN(CCc1ccc(Cl)c(
    Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2;
    CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2
    ccc(cc2)NS(=O)(=O)C)O    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    41875
    T98
    CHEMBL539163
    DB04787
    ZINC000006245719    		 2 C16 H15 N3 O S InChI=1S/C16H15N3OS/c1-16
    (2)12-8-10(4-6-13(12)18-1
    5(21)20-16)14-7-5-11(9-17
    )19(14)3/h4-8H,1-3H3,(H,1
    8,21);
    PYVFWTPEBMRKSR-UHFFFAOYSA-N    		 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N; C
    C1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C; N#
    Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C    		 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE;
    TANAPROGET
    41876
    T99    		 32 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-30(23,31)27-29(21,22
    )26-28(18,19)20/h2-4,6-7,
    10,16-17H,1H2,(H,21,22)(H
    ,23,31)(H2,11,12,13)(H2,1
    8,19,20)/t4-,6-,7-,10-,30
    +/m1/s1;
    ROYJKVPBJVNHCQ-CENJAJHPSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S
    )O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP
    (=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P@@](S)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE
    41877
    T9A
    CHEMBL5070897    		 1 C23 H21 Br N2 O2 S InChI=1S/C23H21BrN2O2S/c1
    -13-4-5-18-17(11-13)22(16
    -9-14(2)8-15(3)10-16)26(1
    2-21(27)25-18)23(28)19-6-
    7-20(24)29-19/h4-11,22H,1
    2H2,1-3H3,(H,25,27)/t22-/
    m1/s1;
    NIPTUMFVYBXSMZ-JOCHJYFZSA-N    		 Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1
    )C(=O)c4sc(Br)cc4; Cc1ccc2NC(=O)CN([C@H]
    (c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4; c
    1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2c
    cc(s2)Br)=O; Cc1ccc2c(c1)[C@H](N(CC(=O)N
    2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C; Cc1cc
    c2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4c
    c(cc(c4)C)C    		 (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
    41878
    T9B
    ZINC000000476532    		 1 C13 H17 N O3 InChI=1S/C13H17NO3/c1-16-
    11-6-4-10(5-7-11)9-14-13(
    15)12-3-2-8-17-12/h4-7,12
    H,2-3,8-9H2,1H3,(H,14,15)
    /t12-/m0/s1;
    VUHXHMGNBINEHD-LBPRGKRZSA-N    		 COc1ccc(CNC(=O)[CH]2CCCO2)cc1; COc1ccc(c
    c1)CNC(=O)C2CCCO2; COc1ccc(cc1)CNC(=O)[C
    @@H]2CCCO2; COc1ccc(CNC(=O)[C@@H]2CCCO2)
    cc1    		 (2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide;
    (2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
    41879
    T9C
    CHEMBL5542441    		 3 C26 H19 N3 O6 InChI=1S/C26H19N3O6/c1-13
    -2-6-19-21(8-13)29-25(35)
    26(19,16-11-27-28-12-16)2
    0-10-14(4-7-22(20)30)17-5
    -3-15(23(31)32)9-18(17)24
    (33)34/h2-12,30H,1H3,(H,2
    7,28)(H,29,35)(H,31,32)(H
    ,33,34)/t26-/m1/s1;
    QNQTUANCNUSMBX-AREMUKBSSA-N    		 Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc
    4C(=O)O)C(=O)O)c5c[nH]nc5; Cc1ccc2c(NC(=
    O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(
    O)=O)C(O)=O)c1; Cc1ccc2c(c1)NC(=O)[C@]2(
    c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH
    ]nc5; Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c
    4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1    		 (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid;
    4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
    41880
    T9D    		 3 C18 H17 F3 N4 O2 InChI=1S/C18H17F3N4O2/c19
    -18(20,21)16-15(8-23-24-1
    7(16)26)25-9-11-1-2-14(7-
    12(11)10-25)27-13-3-5-22-
    6-4-13/h1-2,7-10,13,22H,3
    -6H2,(H,24,26);
    DPAMCOKMVSYBNR-UHFFFAOYSA-N    		 c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)
    C(F)(F)F; C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c
    3)OC4CCNCC4)C(F)(F)F; FC(F)(F)C1=C(C=NNC
    1=O)n2cc3ccc(OC4CCNCC4)cc3c2    		 5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
    41881
    T9E    		 0 C4 H9 N O2 Se InChI=1S/C4H9NO2Se/c1-2(8
    )3(5)4(6)7/h2-3,8H,5H2,1H
    3,(H,6,7)/t2-,3+/m1/s1;
    JNJFWLDLBXCFFB-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)[SeH]; C[CH]([SeH
    ])[CH](N)C(O)=O; CC(C(C(=O)O)N)[SeH]; C[
    C@@H]([SeH])[C@H](N)C(O)=O    		 Selenothreonine
    41882
    T9F
    ZINC000019280545    		 3 C12 H15 N O InChI=1S/C12H15NO/c1-14-1
    2-4-2-10(3-5-12)11-6-8-13
    -9-7-11/h2-6,13H,7-9H2,1H
    3;
    XWENGDIACIBQQL-UHFFFAOYSA-N    		 COc1ccc(cc1)C1=CCNCC1; COc1ccc(cc1)C2=CC
    NCC2    		 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
    41883
    T9G
    ZINC000022142786    		 3 C9 H13 N O InChI=1S/C9H13NO/c1-2-8(1
    0)7-5-3-4-6-9(7)11/h3-6,8
    ,11H,2,10H2,1H3/t8-/m1/s1;
    SJYRIEHMQRIBEN-MRVPVSSYSA-N    		 CC[C@H](c1ccccc1O)N; CC[C@@H](N)c1ccccc1
    O; c1cccc(O)c1C(N)CC; CCC(c1ccccc1O)N; C
    C[CH](N)c1ccccc1O    		 2-[(1R)-1-aminopropyl]phenol
    41884
    T9H
    ZINC000098209438    		 2 C31 H29 F N6 O4 S2 InChI=1S/C31H29FN6O4S2/c3
    2-26-19-23(37-13-15-38(16
    -14-37)44(41,42)29-6-3-17
    -43-29)7-8-25(26)30(39)36
    -28(31(40)35-22-9-11-33-1
    2-10-22)18-21-20-34-27-5-
    2-1-4-24(21)27/h1-12,17,1
    9-20,28,34H,13-16,18H2,(H
    ,36,39)(H,33,35,40)/t28-/
    m1/s1;
    NWMLUXULVUDWBD-MUUNZHRXSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc
    3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6
    cccs6; Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3c
    cccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(
    =O)c6sccc6; c1ccc2c(c1)c(c[nH]2)CC(C(=O)
    Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=
    O)(=O)c6cccs6; Fc1cc(ccc1C(=O)N[CH](Cc2c
    [nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[
    S](=O)(=O)c6sccc6; O=S(=O)(N5CCN(c4ccc(C
    (=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F
    )c4)CC5)c6sccc6    		 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
    41885
    T9I
    CHEMBL2235600
    ZINC000003780890    		 3 C19 H21 N5 O4 InChI=1S/C19H21N5O4/c25-7
    -13-15(26)16(27)19(28-13)
    24-9-22-14-17(20-8-21-18(
    14)24)23-12-6-5-10-3-1-2-
    4-11(10)12/h1-4,8-9,12-13
    ,15-16,19,25-27H,5-7H2,(H
    ,20,21,23)/t12-,13-,15-,1
    6-,19-/m1/s1;
    FSKMJUWPFLDDRS-BYMDKACISA-N    		 OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O
    )C1O; c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(c
    n4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O;
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]
    4CCc5ccccc45)ncnc23; c1ccc2c(c1)CCC2Nc3c
    4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O; OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]
    4CCc5ccccc45)ncnc23    		 N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
    41886
    T9J    		 2 C14 H15 Br N2 O3 InChI=1S/C14H15BrN2O3/c1-
    10(18)17-13(14(20)16-8-2-
    7-15)9-11-3-5-12(19)6-4-1
    1/h3-6,13,19H,8-9H2,1H3,(
    H,16,20)(H,17,18)/t13-/m0
    /s1;
    NITJFOXRSHCWBE-ZDUSSCGKSA-N    		 N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O; CC
    (=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr; CC(
    =O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr; CC
    (=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr; C
    C(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr    		 Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
    41887
    T9K
    ZINC000001425998    		 2 C10 H9 N O3 InChI=1S/C10H9NO3/c1-13-1
    0(12)7-14-9-4-2-8(6-11)3-
    5-9/h2-5H,7H2,1H3;
    MAVSETCJUQQWBN-UHFFFAOYSA-N    		 COC(=O)COc1ccc(cc1)C#N methyl 2-(4-cyanophenoxy)ethanoate;
    methyl 2-(4-cyanophenoxy)acetate
    41888
    T9L    		 1 C5 H12 N2 O4 Ru InChI=1S/C5H8N2.4H2O.Ru/c
    1-6-3-4-7(2)5-6;;;;;/h3-4
    H,1-2H3;4*1H2;/q+1;;;;;+4
    /p-4;
    GBFAIMOOTSOZCZ-UHFFFAOYSA-J    		 Cn1cc[n+](C)c1[Ru](O)(O)(O)O; Cn1cc[n+](
    c1[Ru](O)(O)(O)O)C    		 (1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
    41889
    T9M    		 1 C9 H16 N2 O3 InChI=1S/C9H16N2O3/c1-4-5
    -10-9(14)8(6(2)12)11-7(3)
    13/h4,6,8,12H,1,5H2,2-3H3
    ,(H,10,14)(H,11,13)/t6-,8
    +/m0/s1;
    STYVOOMPCLDYII-POYBYMJQSA-N    		 C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C; C[C
    H](O)[CH](NC(C)=O)C(=O)NCC=C; CC(C(C(=O)
    NCC=C)NC(=O)C)O; N(C(C)=O)C(C(=O)NC\C=C)
    C(C)O; C[C@H]([C@H](C(=O)NCC=C)NC(=O)C)O    		 N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
    41890
    T9N
    CHEMBL2312188
    ZINC000095596931    		 3 C16 H14 N6 O S InChI=1S/C16H14N6OS/c1-9-
    14(24-16(18-2)20-9)13-10(
    7-17)8-19-15(22-13)21-11-
    4-3-5-12(23)6-11/h3-6,8,2
    3H,1-2H3,(H,18,20)(H,19,2
    1,22);
    NYRVLHGVDPPWJS-UHFFFAOYSA-N    		 N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC;
    Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C
    #N; CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2
    C#N    		 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    41891
    T9O    		 1 C15 H25 N O2 S InChI=1S/C15H25NO2S/c1-4-
    6-12(16)15-13(17)8-11(9-1
    4(15)18)7-10(3)19-5-2/h10
    -11,16-17H,4-9H2,1-3H3/b1
    6-12+/t10-,11-/m1/s1;
    HITMLPXCKXYULH-XLMABRIASA-N    		 CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O; CCCC(=
    N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O; [H]/N=
    C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)
    O; CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)
    CC1=O    		 (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one
    41892
    T9P    		 1 C9 H15 N3 O3 InChI=1S/C9H15N3O3/c1-3-4
    -11-9(15)7(5-8(10)14)12-6
    (2)13/h3,7H,1,4-5H2,2H3,(
    H2,10,14)(H,11,15)(H,12,1
    3)/t7-/m0/s1;
    SLTSADPWEPQRIY-ZETCQYMHSA-N    		 CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C; N(C(CC
    (N)=O)C(NC\C=C)=O)C(C)=O; CC(=O)N[C@@H](
    CC(=O)N)C(=O)NCC=C; CC(=O)N[CH](CC(N)=O)
    C(=O)NCC=C; CC(=O)NC(CC(=O)N)C(=O)NCC=C    		 N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
    41893
    T9Q
    ZINC000000362817    		 11 C10 H13 N O2 InChI=1S/C10H13NO2/c1-13-
    8-10(12)11-7-9-5-3-2-4-6-
    9/h2-6H,7-8H2,1H3,(H,11,1
    2);
    VLAPGEODGZEQPC-UHFFFAOYSA-N    		 COCC(=O)NCc1ccccc1 N-Benzyl-2-methoxyacetamide;
    2-methoxy-~{N}-(phenylmethyl)ethanamide
    41894
    T9R
    CHEMBL224024
    ZINC000028638129    		 3 C17 H19 N5 O5 InChI=1S/C17H19N5O5/c23-6
    -11-13(25)14(26)17(27-11)
    22-8-21-12-15(19-7-20-16(
    12)22)18-5-9-1-3-10(24)4-
    2-9/h1-4,7-8,11,13-14,17,
    23-26H,5-6H2,(H,18,19,20)
    /t11-,13-,14-,17-/m1/s1;
    UGVIXKXYLBAZND-LSCFUAHRSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4c
    cc(O)cc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23; c
    1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO
    )O)O)O; c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H
    ]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O; Oc1cc
    c(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O    		 N-[(4-hydroxyphenyl)methyl]adenosine
    41895
    T9S
    ZINC000071791758    		 8 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-2-
    14-10(13)12-6-8-3-4-11-5-
    9(8)7-12/h3-5H,2,6-7H2,1H
    3;
    NXDYQBHSITTWJS-UHFFFAOYSA-N    		 CCOC(=O)N1Cc2ccncc2C1; c21CN(Cc1cncc2)C(
    =O)OCC    		 ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
    41896
    T9T
    ZINC000169746616    		 3 C18 H15 Sn InChI=1S/3C6H5.Sn.H/c3*1-
    2-4-6-5-3-1;;/h3*1-5H;;;
    NFHRNKANAAGQOH-UHFFFAOYSA-N    		 c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3 triphenylstannanyl
    41897
    T9U    		 1 C5 H10 N2 O2 Ru InChI=1S/C5H9N2.H2O.O.Ru/
    c1-6-3-4-7(2)5-6;;;/h3-5H
    ,1-2H3;1H2;;/q;;;+1/p-1;
    DEXKHQIKGXONQU-UHFFFAOYSA-M    		 CN1C=CN(C1[Ru](=O)O)C; CN1C=CN(C)C1[Ru](
    O)=O    		 (1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
    41898
    T9V
    CHEMBL3183230
    ZINC000000142828    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-7(11
    )10-8-3-5-9(12-2)6-4-8/h3
    -6H,1-2H3,(H,10,11);
    XVAIDCNLVLTVFM-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)OC; COc1ccc(NC(C)=O)cc1
    ; c1cc(ccc1OC)NC(=O)C    		 N-(4-methoxyphenyl)acetamide
    41899
    T9W    		 1 C12 H10 N O5 InChI=1S/C12H11NO5/c14-10
    -5-6-11(15)13(10)8-1-3-9(
    4-2-8)18-7-12(16)17/h1-4H
    ,5-7H2,(H,16,17)/p-1;
    DVXARNQLROBEQU-UHFFFAOYSA-M    		 [O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O; c1cc
    (ccc1N2C(=O)CCC2=O)OCC(=O)[O-]    		 2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate;
    2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid
    41900
    T9X
    ZINC000070158428    		 2 C9 H15 N3 O InChI=1S/C9H15N3O/c1-6(2)
    9-11-8(12-13-9)7-4-3-5-10
    -7/h6-7,10H,3-5H2,1-2H3/t
    7-/m0/s1;
    WKTDGUSTKNDUEI-ZETCQYMHSA-N    		 CC(C)c1onc(n1)[CH]2CCCN2; CC(C)c1nc(no1)
    [C@@H]2CCCN2; CC(C)c1nc(no1)C1NCCC1; CC(
    C)c1nc(no1)C2CCCN2; CC(C)c1onc(n1)[C@@H]
    2CCCN2    		 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
    41901
    T9Y
    CHEMBL1607482
    ZINC000008729928    		 10 C7 H7 F3 N2 O2 InChI=1S/C7H7F3N2O2/c1-2-
    14-6(13)4-3-11-12-5(4)7(8
    ,9)10/h3H,2H2,1H3,(H,11,1
    2);
    VYXIHSAEOXPAEY-UHFFFAOYSA-N    		 CCOC(=O)c1cn[nH]c1C(F)(F)F; c1c(c(C(F)(F
    )F)nn1)C(OCC)=O    		 ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
    41902
    T9Z    		 1 C15 H18 N O2 InChI=1S/C15H17NO2/c17-15
    -13(11-16-7-9-18-10-8-16)
    6-5-12-3-1-2-4-14(12)15/h
    1-6,17H,7-11H2/p+1;
    XJKMEOFFCYJCGT-UHFFFAOYSA-O    		 c1ccc2c(c1)ccc(c2O)C[NH+]3CCOCC3; Oc1c(C
    [NH+]2CCOCC2)ccc3ccccc13    		 2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
    41903
    TA0
    DB12859    		 0 Ta InChI=1S/Ta;
    GUVRBAGPIYLISA-UHFFFAOYSA-N    		 [Ta] Tantalum
    41904
    TA1
    CHEMBL428647
    DB01229
    ZINC000096006020    		 278 C47 H51 N O14 InChI=1S/C47H51NO14/c1-25
    -31(60-43(56)36(52)35(28-
    16-10-7-11-17-28)48-41(54
    )29-18-12-8-13-19-29)23-4
    7(57)40(61-42(55)30-20-14
    -9-15-21-30)38-45(6,32(51
    )22-33-46(38,24-58-33)62-
    27(3)50)39(53)37(59-26(2)
    49)34(25)44(47,4)5/h7-21,
    31-33,35-38,40,51-52,57H,
    22-24H2,1-6H3,(H,48,54)/t
    31-,32-,33+,35-,36+,37+,3
    8-,40-,45+,46-,47+/m0/s1;
    RCINICONZNJXQF-MZXODVADSA-N    		 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1
    OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC
    (=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C; C
    C(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C
    ]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5
    (O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc
    6)c7ccccc7)C(=C1C5(C)C)C; CC1=C2[C@H](C(
    =O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H
    ]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@
    H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7c
    cccc7)(CO4)OC(=O)C)O)C)OC(=O)C; CC(=O)O[
    C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@
    ]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C
    @]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)
    c6ccccc6)c7ccccc7)C(=C1C5(C)C)C; O=C(c1c
    cccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(
    =O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(
    C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C    		 TAXOL
    41905
    TA2
    ZINC000002567339    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(8
    (11)9(12)13)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8+/m0/s1;
    RZARFIRJROUVLM-JGVFFNPUSA-N    		 c1ccc(cc1)[C@@H]([C@H](C(=O)O)O)N; N[C@H
    ]([C@@H](O)C(O)=O)c1ccccc1; c1ccc(cc1)C(
    C(C(=O)O)O)N; N[CH]([CH](O)C(O)=O)c1cccc
    c1; OCC(O)C(N)c1ccccc1    		 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
    41906
    TA3
    ZINC000098209439    		 0 C10 H17 N2 O7 P InChI=1S/C10H17N2O7P/c1-5
    -3-11-9(5)12(10(11)14)8-2
    -6(13)7(19-8)4-18-20(15,1
    6)17/h5-9,13H,2-4H2,1H3,(
    H2,15,16,17)/t5-,6+,7-,8-
    ,9+/m1/s1;
    TXQJFYDCAIBOMW-WUNNTHRKSA-N    		 C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C
    @H](O3)COP(=O)(O)O)O; CC1CN2C1N(C2=O)C3C
    C(C(O3)COP(=O)(O)O)O; C[CH]1CN2[CH]1N([C
    H]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O; C
    [C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](
    CO[P](O)(O)=O)O3)C2=O; O=C2N1CC(C1N2C3OC
    (C(O)C3)COP(=O)(O)O)C    		 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE
    41907
    TA4
    DB03244
    ZINC000012503325    		 0 C9 H16 N4 O2 InChI=1S/C9H16N4O2/c1-6(2
    )3-8(9(14)15)13-5-7(4-10)
    11-12-13/h5-6,8H,3-4,10H2
    ,1-2H3,(H,14,15)/t8-/m0/s
    1;
    IAMZCZOWEDXWHW-QMMMGPOBSA-N    		 CC(C)C[C@H](n1cc(CN)nn1)C(O)=O; O=C(O)C(
    n1nnc(c1)CN)CC(C)C; CC(C)CC(C(=O)O)n1cc(
    nn1)CN; CC(C)C[CH](n1cc(CN)nn1)C(O)=O; C
    C(C)C[C@@H](C(=O)O)n1cc(nn1)CN    		 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID
    41908
    TA5
    ZINC000004343262    		 0 C3 H5 N3 O InChI=1S/C3H5N3O/c7-2-3-1
    -4-6-5-3/h1,7H,2H2,(H,4,5
    ,6);
    OADYBXHYXPEGHX-UHFFFAOYSA-N    		 c1c(n[nH]n1)CO; OCc1cn[nH]n1; OCc1nnnc1 2H-1,2,3-TRIAZOL-4-YLMETHANOL
    41909
    TA6
    ZINC000001530388    		 3 C6 H13 O9 P InChI=1S/C6H13O9P/c7-2-6(
    10)5(9)4(8)3(15-6)1-14-16
    (11,12)13/h3-5,7-10H,1-2H
    2,(H2,11,12,13)/t3-,4+,5+
    ,6-/m1/s1;
    BGWGXPAPYGQALX-DPYQTVNSSA-N    		 OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@H](O)
    [C@@H]1O; O=P(O)(O)OCC1OC(O)(CO)C(O)C1O;
    C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O; C([C
    @@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)OP(
    =O)(O)O; OC[C]1(O)O[CH](CO[P](O)(O)=O)[C
    H](O)[CH]1O    		 6-O-phosphono-beta-D-tagatofuranose;
    6-O-phosphono-beta-D-tagatose;
    6-O-phosphono-D-tagatose;
    6-O-phosphono-tagatose
    41910
    TA7
    ZINC000100034341    		 4 C11 H9 F3 O3 InChI=1S/C11H9F3O3/c1-17-
    8-4-2-7(3-5-8)9(15)6-10(1
    6)11(12,13)14/h2-5H,6H2,1
    H3;
    NNEIYSHJFCLFES-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F; FC(F)(F
    )C(=O)CC(=O)c1ccc(OC)cc1    		 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
    41911
    TA8
    ZINC000095920536    		 6 C12 H18 O8 InChI=1S/C12H18O8/c1-6(10
    (15)16)4-8(12(19)20)5-7(1
    1(17)18)2-3-9(13)14/h6-8H
    ,2-5H2,1H3,(H,13,14)(H,15
    ,16)(H,17,18)(H,19,20)/t6
    -,7-,8-/m0/s1;
    UEYGDIASMOPQFG-FXQIFTODSA-N    		 CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O;
    C[C@@H](C[C@@H](C[C@H](CCC(=O)O)C(=O)O)C
    (=O)O)C(=O)O; C[C@@H](C[C@@H](C[C@H](CCC
    (O)=O)C(O)=O)C(O)=O)C(O)=O; O=C(O)C(CC(C
    (=O)O)CCC(=O)O)CC(C(=O)O)C; C[CH](C[CH](
    C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O    		 POLYACRYLIC ACID;
    OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
    41912
    TA9
    ZINC000058651056    		 2 C21 H22 N2 O5 InChI=1S/C21H22N2O5/c1-10
    -17(24)20(27)19(26)15(23-
    10)9-22-21(28)14-8-4-7-12
    -11-5-2-3-6-13(11)18(25)1
    6(12)14/h2-8,10,15,17,19-
    20,23-24,26-27H,9H2,1H3,(
    H,22,28)/t10-,15+,17+,19+
    ,20+/m0/s1;
    NQPIYVRYYGVNCF-KOOFZGQNSA-N    		 C[CH]1N[CH](CNC(=O)c2cccc3c4ccccc4C(=O)c
    23)[CH](O)[CH](O)[CH]1O; C[C@@H]1N[C@H](
    CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)
    [C@H](O)[C@@H]1O; O=C3c4ccccc4c2cccc(C(=
    O)NCC1NC(C(O)C(O)C1O)C)c23; CC1C(C(C(C(N
    1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O;
    C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(
    =O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O    		 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide
    41913
    TAA
    ZINC000058638626    		 6 C20 H21 Cl2 F3 N3 O8 P InChI=1S/C20H21Cl2F3N3O8P
    /c21-17(22)18(30)27-15(9-
    29)16(12-3-7-14(8-4-12)28
    (32)33)36-37(34,35)10-11-
    1-5-13(6-2-11)26-19(31)20
    (23,24)25/h1-8,15-18,27,2
    9-30H,9-10H2,(H,26,31)(H,
    34,35)/t15-,16-,18+/m1/s1;
    PXDSVFRUDNCBRZ-NUJGCVRESA-N    		 c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N
    +](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)
    C(F)(F)F; c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2
    )[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(
    F)(F)F; FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(O
    C(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)
    CO)O; OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O
    [P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2c
    cc(cc2)[N+]([O-])=O; OC[CH](N[CH](O)C(Cl
    )Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)
    F)cc1)c2ccc(cc2)[N+]([O-])=O    		 [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER
    41914
    TAB
    CHEMBL55764
    ZINC000018068911    		 1 C23 H26 Cl N7 O2 InChI=1S/C23H26ClN7O2/c1-
    3-19-21(22(25)28-23(26)27
    -19)17-9-10-18(24)20(13-1
    7)29-30-31(11-12-33-15(2)
    32)14-16-7-5-4-6-8-16/h4-
    10,13H,3,11-12,14H2,1-2H3
    ,(H4,25,26,27,28)/b30-29+;
    QKBISNUGIKKCIM-QVIHXGFCSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=
    O)C)Cc3ccccc3)Cl; CCc1nc(N)nc(N)c1c2ccc(
    Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3; Clc3cc
    c(c1c(nc(nc1CC)N)N)cc3/N=N/N(Cc2ccccc2)C
    COC(=O)C    		 ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
    41915
    TAC
    CHEMBL1970834
    ZINC000084441937    		 16 C22 H24 N2 O8 InChI=1S/C22H24N2O8/c1-21
    (31)8-5-4-6-11(25)12(8)16
    (26)13-9(21)7-10-15(24(2)
    3)17(27)14(20(23)30)19(29
    )22(10,32)18(13)28/h4-6,9
    -10,15,25,27-28,31-32H,7H
    2,1-3H3,(H2,23,30)/t9-,10
    -,15-,21+,22-/m0/s1;
    OFVLGDICTFRJMM-WESIUVDSSA-N    		 CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(
    C4=O)C(=O)N)O)N(C)C)O)O)O)O; O=C3C2=C(O)
    C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4ccc
    c(O)c34)C)C(=O)N; CN(C)[C@H]1[C@@H]2C[C@
    H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=
    O)c4c(O)cccc4[C@@]3(C)O; C[C@]1(c2cccc(c
    2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C
    (C4=O)C(=O)N)O)N(C)C)O)O)O)O; CN(C)[CH]1
    [CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N
    )=O)C(=O)c4c(O)cccc4[C]3(C)O    		 TETRACYCLINE
    41916
    TAD
    ZINC000024536476    		 17 C20 H27 N7 O13 P2 S InChI=1S/C20H27N7O13P2S/c
    21-16-10-18(24-4-23-16)27
    (5-25-10)20-14(31)12(29)9
    (40-20)2-38-42(35,36)6-41
    (33,34)37-1-8-11(28)13(30
    )15(39-8)19-26-7(3-43-19)
    17(22)32/h3-5,8-9,11-15,2
    0,28-31H,1-2,6H2,(H2,22,3
    2)(H,33,34)(H,35,36)(H2,2
    1,23,24)/t8-,9-,11-,12-,1
    3-,14-,15-,20-/m1/s1;
    CRWWKLKZKYLFQV-HVIRUEHBSA-N    		 c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O
    )N; NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=
    O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)[CH](O)[CH]2O; O=P(O)(O
    CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)
    OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O; c1c(nc(s
    1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O
    )(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@
    H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N; N
    C(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O
    )C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@
    H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O    		 BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
    41917
    TAE
    ZINC000098209441    		 1 C9 H14 N2 O8 P2 InChI=1S/C9H14N2O8P2/c1-7
    -6-11(9(13)10-8(7)12)4-2-
    3-5-20(14,15)19-21(16,17)
    18/h2-3,6H,4-5H2,1H3,(H,1
    4,15)(H,10,12,13)(H2,16,1
    7,18)/b3-2+;
    XCVLZXXLVNRCHX-NSCUHMNNSA-N    		 CC1=CN(C/C=C/C[P](O)(=O)O[P](O)(O)=O)C(=
    O)NC1=O; CC1=CN(C(=O)NC1=O)CC=CCP(=O)(O)
    OP(=O)(O)O; CC1=CN(C(=O)NC1=O)C\C=C\C[P@
    ](=O)(O)OP(=O)(O)O; CC1=CN(CC=CC[P](O)(=
    O)O[P](O)(O)=O)C(=O)NC1=O    		 N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE
    41918
    TAF
    CHEMBL1236182    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4-2-13(10(16)12-8(4)15)9-
    6(11)7(14)5(21-9)3-20-22(
    17,18)19/h2,5-7,9,14H,3H2
    ,1H3,(H,12,15,16)(H2,17,1
    8,19)/t5-,6+,7-,9-/m1/s1;
    XJQFIHYTCPKUTK-JVZYCSMKSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O
    )O; CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)F; CC1=CN([CH]2O
    [CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC
    1=O; CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)
    [C@@H](O)[C@@H]2F)C(=O)NC1=O; CC1=CN(C(=
    O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F    		 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHATE
    41919
    TAG
    CHEMBL1236183
    DB04936
    ZINC000002516866    		 10 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3,5-
    9,11-12H,1-2H2/t3-,5+,6-/
    m1/s1;
    BJHIKXHVCXFQLS-PQLUHFTBSA-N    		 C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O; O
    C[C@@H](O)[C@H](O)[C@H](O)C(=O)CO; O=C(C
    (O)C(O)C(O)CO)CO; C(C(C(C(C(=O)CO)O)O)O)
    O; OC[CH](O)[CH](O)[CH](O)C(=O)CO    		 D-tagatose
    41920
    TAH
    CHEMBL1587693
    ZINC000000529455    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c15-1
    6-14(17)12-8-4-5-9-13(12)
    18-10-11-6-2-1-3-7-11/h1-
    9H,10,15H2,(H,16,17);
    WPIKJQNXQSBHPU-UHFFFAOYSA-N    		 NNC(=O)c1ccccc1OCc2ccccc2; c1ccc(cc1)COc
    2ccccc2C(=O)NN    		 2-(benzyloxy)benzohydrazide;
    2-phenylmethoxybenzohydrazide;
    935766
    41921
    TAI
    CHEMBL5408147    		 3 C19 H24 N6 O4 InChI=1S/C19H24N6O4/c20-1
    2-5-3-11(4-6-12)2-1-7-21-
    17-14-18(23-9-22-17)25(10
    -24-14)19-16(28)15(27)13(
    8-26)29-19/h3-6,9-10,13,1
    5-16,19,26-28H,1-2,7-8,20
    H2,(H,21,22,23)/t13-,15-,
    16-,19-/m1/s1;
    ZGGQXDUSBXMHFX-NVQRDWNXSA-N    		 c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4
    )CO)O)O)N; Nc1ccc(CCCNc2ncnc3n(cnc23)[C@
    @H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1; Nc1c
    cc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O;
    c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@
    @H]([C@@H]([C@H](O4)CO)O)O)N; Nc1ccc(CCC
    Nc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH
    ]4O)cc1    		 N-[3-(4-aminophenyl)propyl]adenosine
    41922
    TAJ
    ZINC000584905692    		 7 C34 H46 O14 InChI=1S/C34H46O14/c1-11-
    10-34(43)32(7,33(8,42)29(
    41)48-34)21-18(11)31(6)19
    (24(21)40)17-20(26(44-12(
    2)35)28(31)46-14(4)37)30(
    5)15(22(38)23(17)39)9-16-
    25(47-16)27(30)45-13(3)36
    /h11,15-21,23-28,39-40,42
    -43H,9-10H2,1-8H3/t11-,15
    -,16+,17+,18+,19-,20-,21+
    ,23-,24-,25+,26+,27+,28+,
    30+,31-,32+,33-,34+/m1/s1;
    LCGALHWJYVLUHN-KNRACXJJSA-N    		 C[C@@H]1C[C@]2([C@@]([C@H]3[C@H]1[C@@]4(
    [C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]
    4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@
    @H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)
    ([C@](C(=O)O2)(C)O)C)O; C[CH]1C[C]2(O)OC
    (=O)[C](C)(O)[C]2(C)[CH]3[CH](O)[CH]4[CH
    ]5[CH](O)C(=O)[CH]6C[CH]7O[CH]7[CH](OC(C
    )=O)[C]6(C)[CH]5[CH](OC(C)=O)[CH](OC(C)=
    O)[C]4(C)[CH]13; CC1CC2(C(C3C1C4(C(C3O)C
    5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O
    )C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C)O;
    C[C@@H]1C[C@]2(O)OC(=O)[C@@](C)(O)[C@]2(
    C)[C@@H]3[C@H](O)[C@H]4[C@@H]5[C@@H](O)C
    (=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(C)=O)
    [C@]6(C)[C@H]5[C@H](OC(C)=O)[C@H](OC(C)=
    O)[C@]4(C)[C@@H]13    		 taccalonolide AJ
    41923
    TAK
    CHEMBL478629
    DB08597
    ZINC000013829435    		 9 C24 H25 N5 O InChI=1S/C24H25N5O/c1-2-1
    2-28(13-3-1)14-15-30-22-6
    -4-19(5-7-22)21-16-26-24-
    23(17-27-29(24)18-21)20-8
    -10-25-11-9-20/h4-11,16-1
    8H,1-3,12-15H2;
    XHBVYDAKJHETMP-UHFFFAOYSA-N    		 c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CC
    CCC5; C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)
    ncc4c5ccncc5; O(c4ccc(c2cn3ncc(c1ccncc1)
    c3nc2)cc4)CCN5CCCCC5    		 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;
    Dorsomorphin
    41924
    TAL
    CHEMBL1236184
    DB02934
    ZINC000006521063    		 3 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c1-5-
    7-11(14-3-13-5)16(4-15-7)
    12-9(19)8(18)10(20-12)6(2
    )17/h3-4,6,8-10,12,17-19H
    ,1-2H3/t6-,8-,9+,10+,12+/
    m0/s1;
    XJZDIUOABWMPLZ-DSBXBFMBSA-N    		 C[C@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(C)ncnc23; C[CH](O)[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(C)ncnc23; Cc1c2c(ncn1)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@H]
    (C)O)O)O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C
    (O)C)C; Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C(C
    )O)O)O    		 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE
    41925
    TAM
    DB04237    		 0 C7 H17 N O3 InChI=1S/C7H17NO3/c8-7(1-
    4-9,2-5-10)3-6-11/h9-11H,
    1-6,8H2;
    GKODZWOPPOTFGA-UHFFFAOYSA-N    		 OCCC(N)(CCO)CCO; NC(CCO)(CCO)CCO; C(CO)C
    (CCO)(CCO)N    		 TRIS(HYDROXYETHYL)AMINOMETHANE
    41926
    TAN
    ZINC000001587676    		 7 C5 H9 N InChI=1S/C5H9N/c1-5(2,3)4
    -6/h1-3H3;
    JAMNHZBIQDNHMM-UHFFFAOYSA-N    		 CC(C)(C)C#N 2,2-dimethylpropanenitrile;
    Trimethylacetonitrile
    41927
    TAO
    ZINC000263620715    		 0 C41 H67 N O15 InChI=1S/C41H67NO15/c1-19
    -17-41(18-49-41)38(46)23(
    5)34(53-27(9)43)21(3)25(7
    )52-39(47)24(6)35(56-32-1
    6-31(48-14)36(26(8)51-32)
    54-28(10)44)22(4)33(19)57
    -40-37(55-29(11)45)30(42(
    12)13)15-20(2)50-40/h19-2
    6,30-37,40H,15-18H2,1-14H
    3/t19-,20-,21+,22-,23-,24
    -,25-,26+,30+,31+,32+,33+
    ,34-,35+,36+,37-,40+,41-/
    m1/s1;
    LQCLVBQBTUVCEQ-CLPGKMRCSA-N    		 CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O
    )O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)
    C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@
    @]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H
    ](C)[C@@H](C)OC(=O)[C@@H]2C; CC1CC(C(C(O
    1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2
    C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)
    C)C)C)OC(=O)C)N(C)C; CO[CH]1C[CH](O[CH](
    C)[CH]1OC(C)=O)O[CH]2[CH](C)[CH](O[CH]3O
    [CH](C)C[CH]([CH]3OC(C)=O)N(C)C)[CH](C)C
    [C]4(CO4)C(=O)[CH](C)[CH](OC(C)=O)[CH](C
    )[CH](C)OC(=O)[CH]2C; O=C(OC4C(N(C)C)CC(
    OC4OC3C(C(OC1OC(C(OC(=O)C)C(OC)C1)C)C(C(
    =O)OC(C)C(C)C(OC(=O)C)C(C(=O)C2(OC2)CC3C
    )C)C)C)C)C; C[C@@H]1C[C@@H]([C@H]([C@@H]
    (O1)O[C@H]2[C@@H](C[C@@]3(CO3)C(=O)[C@@H
    ]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H](
    [C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)
    C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N
    (C)C    		 TROLEANDOMYCIN;
    (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
    41928
    TAP
    CHEMBL1236188
    DB01763    		 10 C21 H28 N7 O16 P3 S InChI=1S/C21H28N7O16P3S/c
    22-17-12-19(25-7-24-17)28
    (8-26-12)21-16(43-45(32,3
    3)34)14(30)11(42-21)6-40-
    47(37,38)44-46(35,36)39-5
    -10-13(29)15(31)20(41-10)
    27-3-1-2-9(4-27)18(23)48/
    h1-4,7-8,10-11,13-16,20-2
    1,29-31H,5-6H2,(H7-,22,23
    ,24,25,32,33,34,35,36,37,
    38,48)/t10-,11-,13-,14-,1
    5-,16-,20-,21-/m1/s1;
    OJNFDOAQUXJWED-NNYOXOHSSA-N    		 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]
    3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP
    (=O)(O)O)O)O)O)C(=S)N; c1cc(c[n+](c1)C2C
    (C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(
    O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=S)
    N; NC(=S)c1ccc[n+](c1)[CH]2O[CH](CO[P]([
    O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P
    ](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O
    )[CH]2O; NC(=S)c1ccc[n+](c1)[C@@H]2O[C@H
    ](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[
    C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c
    (N)ncnc45)[C@@H](O)[C@H]2O    		 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
    TATP
    41929
    TAQ
    CHEMBL6885
    DB02532
    ZINC000012343994    		 8 C8 H9 N5 InChI=1S/C8H9N5/c9-4-1-2-
    6-5(3-4)7(10)13-8(11)12-6
    /h1-3H,9H2,(H4,10,11,12,1
    3);
    LJBWEZVYRBKOCI-UHFFFAOYSA-N    		 Nc1ccc2nc(N)nc(N)c2c1; c1cc2c(cc1N)c(nc(
    n2)N)N; n2c1c(cc(cc1)N)c(nc2N)N    		 2,4,6-TRIAMINOQUINAZOLINE
    41930
    TAR
    CHEMBL1200861
    DB01694
    ZINC000000895296    		 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-/m0/s
    1;
    FEWJPZIEWOKRBE-LWMBPPNESA-N    		 O[C@@H]([C@H](O)C(O)=O)C(O)=O; O=C(O)C(O
    )C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O[C
    H]([CH](O)C(O)=O)C(O)=O; [C@H]([C@@H](C(
    =O)O)O)(C(=O)O)O    		 D(-)-TARTARIC ACID
    41931
    TAS
    CHEMBL1236189
    DB04456    		 13 As H3 O3 InChI=1S/AsH3O3/c2-1(3)4/
    h2-4H;
    GCPXMJHSNVMWNM-UHFFFAOYSA-N    		 O[As](O)O TRIHYDROXYARSENITE(III)
    41932
    TAT
    DB02355    		 21 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-30(23,31)27-29(21,22
    )26-28(18,19)20/h2-4,6-7,
    10,16-17H,1H2,(H,21,22)(H
    ,23,31)(H2,11,12,13)(H2,1
    8,19,20)/t4-,6-,7-,10-,30
    -/m1/s1;
    ROYJKVPBJVNHCQ-AJBXOXQOSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O
    )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(
    O)O)S)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)
    [C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O    		 ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
    41933
    TAU
    CHEMBL239243
    DB01956
    ZINC000003809490    		 2 C2 H7 N O3 S InChI=1S/C2H7NO3S/c3-1-2-
    7(4,5)6/h1-3H2,(H,4,5,6);
    XOAAWQZATWQOTB-UHFFFAOYSA-N    		 C(CS(=O)(=O)O)N; O=S(=O)(O)CCN; NCC[S](O
    )(=O)=O    		 2-AMINOETHANESULFONIC ACID
    41934
    TAV
    DB01879
    ZINC000058661194    		 4 C32 H26 N2 O10 S2 InChI=1S/C32H26N2O10S2/c1
    -34(29(32(38)39)19-30(35)
    36)31(37)27-18-24(44-46(4
    2,43)26-14-11-21-7-3-5-9-
    23(21)17-26)12-15-28(27)3
    3-45(40,41)25-13-10-20-6-
    2-4-8-22(20)16-25/h2-18,2
    9,33H,19H2,1H3,(H,35,36)(
    H,38,39)/t29-/m0/s1;
    JOAALZBSMWLOPQ-LJAQVGFWSA-N    		 CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](
    =O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4
    ccc5ccccc5c4; O=S(=O)(Oc1cc(c(cc1)NS(=O)
    (=O)c3cc2ccccc2cc3)C(=O)N(C(C(=O)O)CC(=O
    )O)C)c5cc4ccccc4cc5; CN([CH](CC(O)=O)C(O
    )=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2
    )ccc1N[S](=O)(=O)c4ccc5ccccc5c4; CN(C(CC
    (=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2c
    cc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4; CN
    ([C@@H](CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(
    =O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5cc
    ccc5c4    		 N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID;
    (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID
    41935
    TAW
    CHEMBL5287545    		 0 C22 H22 N6 O3 InChI=1S/C22H22N6O3/c1-4-
    19(29)27-8-7-15(12-27)28-
    22-20(21(23)24-13-25-22)1
    8(26-28)6-5-14-9-16(30-2)
    11-17(10-14)31-3/h4,9-11,
    13,15H,1,7-8,12H2,2-3H3,(
    H2,23,24,25)/t15-/m1/s1;
    KEIPNCCJPRMIAX-OAHLLOKOSA-N    		 COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O
    )C=C)c4ncnc(N)c24; COc1cc(OC)cc(c1)C#Cc2
    nn([C@@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24;
    COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN
    (C4)C(=O)C=C)N; COc1cc(cc(c1)OC)C#Cc2c3c
    (ncnc3n(n2)[C@@H]4CCN(C4)C(=O)C=C)N    		 Futibatinib;
    TAS-120
    41936
    TAX    		 0 C26 H30 N O InChI=1S/C26H29NO/c1-4-25
    (21-11-7-5-8-12-21)26(22-
    13-9-6-10-14-22)23-15-17-
    24(18-16-23)28-20-19-27(2
    )3/h5-18H,4,19-20H2,1-3H3
    /p+1/b26-25+;
    NKANXQFJJICGDU-OCEACIFDSA-O    		 CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCC[NH+](
    C)C)cc3; CC/C(=C(/c1ccccc1)\c2ccc(cc2)OC
    C[NH+](C)C)/c3ccccc3; CC\C(c1ccccc1)=C(c
    2ccccc2)/c3ccc(OCC[NH+](C)C)cc3; O(c1ccc
    (cc1)\C(c2ccccc2)=C(\c3ccccc3)CC)CC[NH+]
    (C)C; CCC(=C(c1ccccc1)c2ccc(cc2)OCC[NH+]
    (C)C)c3ccccc3    		 (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM;
    CIS FORM OF TAMOXIFEN
    41937
    TAY
    CHEMBL345235
    ZINC000000167037    		 2 C5 H11 N O InChI=1S/C5H11NO/c1-5(2,3
    )4(6)7/h1-3H3,(H2,6,7);
    XIPFMBOWZXULIA-UHFFFAOYSA-N    		 CC(C)(C)C(=O)N; CC(C)(C)C(N)=O 2,2-dimethylpropanamide;
    Trimethylacetamide
    41938
    TAZ
    CHEMBL404
    DB01606
    ZINC000003787060    		 1 C10 H12 N4 O5 S InChI=1S/C10H12N4O5S/c1-1
    0(5-13-3-2-11-12-13)8(9(1
    6)17)14-6(15)4-7(14)20(10
    ,18)19/h2-3,7-8H,4-5H2,1H
    3,(H,16,17)/t7-,8+,10+/m1
    /s1;
    LPQZKKCYTLCDGQ-WEDXCCLWSA-N    		 C[C]1(Cn2ccnn2)[CH](N3[CH](CC3=O)[S]1(=O
    )=O)C(O)=O; CC1(C(N2C(S1(=O)=O)CC2=O)C(=
    O)O)Cn3ccnn3; C[C@@]1([C@@H](N2[C@H](S1(
    =O)=O)CC2=O)C(=O)O)Cn3ccnn3; O=S1(=O)C2C
    C(=O)N2C(C(=O)O)C1(C)Cn1ccnn1; C[C@]1(Cn
    2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)
    C(O)=O    		 TAZOBACTAM
    41939
    TB    		 35 Tb InChI=1S/Tb/q+3;
    HKCRVXUAKWXBLE-UHFFFAOYSA-N    		 [Tb+3] TERBIUM(III) ION
    41940
    TB0
    ZINC000058638507    		 3 C5 H9 N InChI=1S/C5H9N/c1-5(2,3)6
    -4/h1-3H3;
    FAGLEPBREOXSAC-UHFFFAOYSA-N    		 2-isocyano-2-methylpropane; CC(C)(C)[N+]
    #[C-]    		 tert-butyl isocyanide
    41941
    TB1
    CHEMBL79140
    ZINC000002506775    		 10 C11 H13 N O5 InChI=1S/C11H13NO5/c12-8(
    10(13)14)9(11(15)16)17-6-
    7-4-2-1-3-5-7/h1-5,8-9H,6
    ,12H2,(H,13,14)(H,15,16)/
    t8-,9-/m0/s1;
    BYOBCYXURWDEDS-IUCAKERBSA-N    		 c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O; N[CH]([
    CH](OCc1ccccc1)C(O)=O)C(O)=O; c1ccc(cc1)
    CO[C@@H]([C@@H](C(=O)O)N)C(=O)O; O=C(O)C
    (N)C(OCc1ccccc1)C(=O)O; N[C@@H]([C@H](OC
    c1ccccc1)C(O)=O)C(O)=O    		 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID;
    D,L-THREO-BENZYLOXYASPARTATE
    41942
    TB2
    ZINC000019729371    		 12 C12 H16 O InChI=1S/C12H16O/c1-12(2,
    3)11-6-4-10(5-7-11)8-9-13
    /h4-7,9H,8H2,1-3H3;
    VMLYBYNXKMHLIJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(CC=O)cc1; O=CCc1ccc(cc1)C(
    C)(C)C; CC(C)(C)c1ccc(cc1)CC=O    		 (4-tert-butylphenyl)acetaldehyde
    41943
    TB3
    ZINC000031719620    		 1 C10 H7 Br Cl N O3 InChI=1S/C10H7BrClNO3/c11
    -6-1-2-8(7(12)5-6)13-9(14
    )3-4-10(15)16/h1-5H,(H,13
    ,14)(H,15,16)/b4-3-;
    ARCZKZYKNUNGNI-ARJAWSKDSA-N    		 Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1; c1cc(
    c(cc1Br)Cl)NC(=O)C=CC(=O)O; OC(=O)C=CC(=
    O)Nc1ccc(Br)cc1Cl; OC(=O)\C=C/C(=O)Nc1cc
    c(Br)cc1Cl; c1cc(c(cc1Br)Cl)NC(=O)/C=C\C
    (=O)O    		 (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
    41944
    TB4
    CHEMBL3544913
    DB11706
    ZINC000034892269    		 1 C18 H19 F N2 O2 InChI=1S/C18H19FN2O2/c19-
    15-4-2-1-3-13(15)11-23-14
    -7-5-12(6-8-14)16-9-10-17
    (21-16)18(20)22/h1-8,16-1
    7,21H,9-11H2,(H2,20,22)/t
    16-,17+/m1/s1;
    JESCETIFNOFKEU-SJORKVTESA-N    		 NC(=O)[CH]1CC[CH](N1)c2ccc(OCc3ccccc3F)c
    c2; c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H]
    (N3)C(=O)N)F; NC(=O)[C@@H]1CC[C@@H](N1)c
    2ccc(OCc3ccccc3F)cc2; c1ccc(c(c1)COc2ccc
    (cc2)C3CCC(N3)C(=O)N)F    		 Vixotrigine;
    (2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
    41945
    TB5
    CHEMBL1496177
    ZINC000000452948    		 1 C14 H16 N2 O InChI=1S/C14H16N2O/c1-2-8
    -15(7-1)13-3-5-14(6-4-13)
    16-9-11-17-12-10-16/h1-8H
    ,9-12H2;
    VJGOAQUQJGASLY-UHFFFAOYSA-N    		 c1ccn(c1)c2ccc(cc2)N3CCOCC3; C1CN(CCO1)c
    2ccc(cc2)n3cccc3    		 4-(4-pyrrol-1-ylphenyl)morpholine;
    4-[4-(1H-pyrrol-1-yl)phenyl]morpholine
    41946
    TB6    		 10 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(4)2
    -8(5,6)7/h3-4H,2H2,1H3,(H
    2,5,6,7)/t3-/m1/s1;
    ZFVCONUOLQASEW-GSVOUGTGSA-N    		 C[C@H](CP(=O)(O)O)O; C[CH](O)C[P](O)(O)=
    O; CC(CP(=O)(O)O)O; C[C@@H](O)C[P](O)(O)
    =O; O=P(O)(O)CC(O)C    		 [(2R)-2-hydroxypropyl]phosphonic acid
    41947
    TB7
    ZINC000095920985    		 3 C15 H19 N5 O3 InChI=1S/C15H19N5O3/c1-15
    (2,3)23-14(22)20-7-9(8-20
    )17-13-18-11-10(12(21)19-
    13)5-4-6-16-11/h4-6,9H,7-
    8H2,1-3H3,(H2,16,17,18,19
    ,21);
    CKUDSTVQYFRZJW-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=
    O)N2; CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc
    3C(=O)N2; O=C2c3cccnc3N=C(NC1CN(C(=O)OC(
    C)(C)C)C1)N2    		 TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE
    41948
    TB8
    CHEMBL2032251    		 4 C9 H8 Cl N O2 InChI=1S/C9H8ClNO2/c10-8-
    4-2-1-3-7(8)5-6-9(12)11-1
    3/h1-6,13H,(H,11,12)/b6-5
    +;
    HMGPSDPNANTYKH-AATRIKPKSA-N    		 ONC(=O)C=Cc1ccccc1Cl; ONC(=O)\C=C\c1cccc
    c1Cl; c1ccc(c(c1)C=CC(=O)NO)Cl; c1ccc(c(
    c1)/C=C/C(=O)NO)Cl    		 (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide
    41949
    TB9
    CHEMBL293498
    DB08598    		 2 C16 H20 Cl N3 S InChI=1S/C16H20ClN3S/c1-1
    0(2)4-5-19-9-12-6-13(17)7
    -14-15(12)20(8-11(19)3)16
    (21)18-14/h4,6-7,11H,5,8-
    9H2,1-3H3,(H,18,21)/t11-/
    m0/s1;
    RCSLUNOLLUVOOG-NSHDSACASA-N    		 C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
    ; S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(
    /C)C; C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(
    C)C)c23; CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=
    C(C)C; C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=
    C(C)C)c23    		 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
    41950
    TBA
    CHEMBL1236196
    DB01851
    ZINC000001706222    		 11 C16 H36 N InChI=1S/C16H36N/c1-5-9-1
    3-17(14-10-6-2,15-11-7-3)
    16-12-8-4/h5-16H2,1-4H3/q
    +1;
    DZLFLBLQUQXARW-UHFFFAOYSA-N    		 CCCC[N+](CCCC)(CCCC)CCCC TETRABUTYLAMMONIUM ION
    41951
    TBB
    ZINC000059077770    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-5(2,
    3)6-4(7)8/h6H,1-3H3,(H,7,
    8);
    XBXCNNQPRYLIDE-UHFFFAOYSA-N    		 O=C(O)NC(C)(C)C; CC(C)(C)NC(=O)O; CC(C)(
    C)NC(O)=O    		 tert-butylcarbamic acid
    41952
    TBC    		 0 C20 H16 O InChI=1S/C20H16O/c21-16-8
    -6-14-10-15-5-4-12-2-1-3-
    13-7-9-17(18(14)11-16)20(
    15)19(12)13/h1-5,7,9-10,1
    6,21H,6,8,11H2;
    WJDNKJGWMKTBJQ-UHFFFAOYSA-N    		 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H](CC4)
    O; OC5Cc2c(cc1ccc4c3c1c2ccc3ccc4)CC5; OC
    1CCc2cc3ccc4cccc5ccc(c2C1)c3c45; c1cc2cc
    c3cc4c(c5c3c2c(c1)cc5)CC(CC4)O    		 (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
    41953
    TBD
    ZINC000263620930    		 3 C10 H19 B N2 O10 P2 InChI=1S/C10H19BN2O10P2/c
    1-5-3-13(10(16)12-9(5)15)
    8-2-6(14)7(22-8)4-21-24(1
    1,17)23-25(18,19)20/h3,6-
    8,14,17H,2,4H2,1,11H3,(H,
    12,15,16)(H2,18,19,20)/t6
    -,7+,8+,24+/m0/s1;
    QDZZFSSDQOLCBV-TYNZIUOXSA-N    		 O=P(O)(O)O[P+](O)(OCC2OC(N1C(=O)NC(=O)C(
    =C1)C)CC2O)[BH3-]; [BH3-][P+](O)(OCC1C(C
    C(O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O; [B
    H3-][P@@+](O)(OC[C@H]1O[C@H](C[C@@H]1O)N
    2C=C(C)C(=O)NC2=O)O[P](O)(O)=O; [BH3-][P
    @@+](O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(
    C(=O)NC2=O)C)O)OP(=O)(O)O; [BH3-][P+](O)
    (OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
    )O[P](O)(O)=O    		 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER RP)
    41954
    TBE
    ZINC000103557701    		 22 C10 H14 N4 O5 S InChI=1S/C10H14N4O5S/c1-1
    0(20(18)19,7-14-5-4-12-13
    -14)8(9(16)17)11-3-2-6-15
    /h2-6,8,11,20H,7H2,1H3,(H
    ,16,17)/b3-2-/t8-,10-/m0/
    s1;
    ANZZKUOZZHRUQC-AARLMMRRSA-N    		 C[C](Cn1ccnn1)([CH](NC=CC=O)C(O)=O)[SH](
    =O)=O; CC(Cn1ccnn1)(C(C(=O)O)NC=CC=O)S(=
    O)=O; C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C
    /C=O)S(=O)=O; C[C@](Cn1ccnn1)([C@@H](N\C
    =C/C=O)C(O)=O)[SH](=O)=O; O=S(=O)C(Cn1nn
    cc1)(C)C(C(=O)O)N/C=C\C=O    		 TAZOBACTAM INTERMEDIATE
    41955
    TBF
    CHEMBL1236200
    DB02768
    ZINC000004521135    		 2 C5 H10 O2 InChI=1S/C5H10O2/c1-5(2,3
    )7-4-6/h4H,1-3H3;
    RUPAXCPQAAOIPB-UHFFFAOYSA-N    		 O=COC(C)(C)C; CC(C)(C)OC=O TERT-BUTYL FORMATE;
    TERTIARY BUTOXY CARBONYL
    41956
    TBG
    ZINC000000164935    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-6(2,
    3)4(7)5(8)9/h4H,7H2,1-3H3
    ,(H,8,9)/t4-/m1/s1;
    NPDBDJFLKKQMCM-SCSAIBSYSA-N    		 CC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C)(
    C)C; CC(C)(C)[CH](N)C(O)=O; CC(C)(C)C(C(
    =O)O)N; CC(C)(C)[C@H](N)C(O)=O    		 3-methyl-L-valine
    41957
    TBH
    DB02977
    ZINC000038372366    		 1 C31 H47 N3 O9 InChI=1S/C31H47N3O9/c1-5-
    6-10-15-32-27(37)23(18-21
    -13-14-25(42-19-26(35)36)
    22(16-21)29(39)40)33-28(3
    8)24(17-20-11-8-7-9-12-20
    )34-30(41)43-31(2,3)4/h7-
    9,11-14,16,23-24,27-28,30
    ,32-34,37-38,41H,5-6,10,1
    5,17-19H2,1-4H3,(H,35,36)
    (H,39,40)/t23-,24-,27+,28
    -,30-/m0/s1;
    WVFJFYADATXBBE-JIFQQKSFSA-N    		 CCCCCN[CH](O)[CH](Cc1ccc(OCC(O)=O)c(c1)C
    (O)=O)N[CH](O)[CH](Cc2ccccc2)N[CH](O)OC(
    C)(C)C; CCCCCNC(C(Cc1ccc(c(c1)C(=O)O)OCC
    (=O)O)NC(C(Cc2ccccc2)NC(O)OC(C)(C)C)O)O;
    CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)O
    CC(=O)O)N[C@H]([C@H](Cc2ccccc2)N[C@@H](O
    )OC(C)(C)C)O)O; CCCCCN[C@H](O)[C@H](Cc1c
    cc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](
    Cc2ccccc2)N[C@@H](O)OC(C)(C)C; O=C(O)c1c
    c(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)
    Cc2ccccc2)C(O)NCCCCC    		 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID;
    PNU177836
    41958
    TBI
    ZINC000096006090    		 1 C10 H14 N4 O5 S InChI=1S/C10H14N4O5S/c1-1
    0(20(18)19,7-14-5-4-12-13
    -14)8(9(16)17)11-3-2-6-15
    /h2-6,8,11,20H,7H2,1H3,(H
    ,16,17)/b3-2+/t8-,10-/m0/
    s1;
    ANZZKUOZZHRUQC-QZWDGIGVSA-N    		 C[C](Cn1ccnn1)([CH](NC=CC=O)C(O)=O)[SH](
    =O)=O; CC(Cn1ccnn1)(C(C(=O)O)NC=CC=O)S(=
    O)=O; C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C
    \C=O)S(=O)=O; C[C@](Cn1ccnn1)([C@@H](N\C
    =C\C=O)C(O)=O)[SH](=O)=O; O=S(=O)C(Cn1nn
    cc1)(C)C(C(=O)O)N\C=C\C=O    		 TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
    41959
    TBJ
    ZINC000030984716    		 3 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c14-1
    1(13-9-4-1-2-5-9)12-8-10-
    6-3-7-15-10/h9-10H,1-8H2,
    (H2,12,13,14)/t10-/m1/s1;
    GZCFMEFTVSKHDE-SNVBAGLBSA-N    		 O=C(NC[C@H]1CCCO1)NC2CCCC2; C1CCC(C1)NC(
    =O)NCC2CCCO2; C1CCC(C1)NC(=O)NC[C@H]2CCC
    O2; O=C(NC[CH]1CCCO1)NC2CCCC2; C2C(NC(NC
    C1CCCO1)=O)CCC2    		 N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea
    41960
    TBK    		 3 C32 H42 N6 O5 S InChI=1S/C32H42N6O5S/c1-4
    4(42,43)37-18-7-10-26(22-
    37)35-31(40)27(17-14-23-8
    -3-2-4-9-23)36-30(39)25-1
    5-12-24(13-16-25)20-34-32
    (41)28-21-33-29-11-5-6-19
    -38(28)29/h5-6,11-13,15-1
    6,19,21,23,26-27H,2-4,7-1
    0,14,17-18,20,22H2,1H3,(H
    ,34,41)(H,35,40)(H,36,39)
    /t26-,27-/m0/s1;
    WGMNFJAFXXXRLZ-SVBPBHIXSA-N    		 C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](C
    CC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn
    45)cc3; C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[
    CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5
    ccccn45)cc3; CS(=O)(=O)N1CCC[C@@H](C1)NC
    (=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC
    (=O)c4cnc5n4cccc5; CS(=O)(=O)N1CCCC(C1)N
    C(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O
    )c4cnc5n4cccc5    		 ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
    41961
    TBL
    DB08599
    ZINC000000091137    		 1 C10 H13 N O5 S InChI=1S/C10H13NO5S/c1-7(
    10(12)13)11-17(14,15)9-5-
    3-8(16-2)4-6-9/h3-7,11H,1
    -2H3,(H,12,13)/t7-/m1/s1;
    XTCIPBHRVYICGT-SSDOTTSWSA-N    		 C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OC; CO
    c1ccc(cc1)[S](=O)(=O)N[CH](C)C(O)=O; COc
    1ccc(cc1)[S](=O)(=O)N[C@H](C)C(O)=O; O=C
    (O)C(NS(=O)(=O)c1ccc(OC)cc1)C; CC(C(=O)O
    )NS(=O)(=O)c1ccc(cc1)OC    		 N-[(4-methoxyphenyl)sulfonyl]-D-alanine;
    (R)-2-(4-methoxyphenylsulfonamido)propanoic acid
    41962
    TBM    		 0 C11 H21 N O3 InChI=1S/C11H21NO3/c1-5-6
    -7-8(2)10(13)9(11(14)15)1
    2(3)4/h5-6,8-10,13H,7H2,1
    -4H3,(H,14,15)/b6-5+/t8-,
    9+,10-/m1/s1;
    COYQGLCTWTYPNM-RNWMEYJFSA-N    		 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    		 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
    41963
    TBN
    CHEMBL267099
    DB03172
    ZINC000003832269    		 21 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c12-9
    -5-1-2-15(10(5)14-4-13-9)
    11-8(18)7(17)6(3-16)19-11
    /h1-2,4,6-8,11,16-18H,3H2
    ,(H2,12,13,14)/t6-,7-,8-,
    11-/m1/s1;
    HDZZVAMISRMYHH-KCGFPETGSA-N    		 c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O; Nc1
    ncnc2n(ccc12)[CH]3O[CH](CO)[CH](O)[CH]3O
    ; c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O)O; Nc1ncnc2n(ccc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O; OCC3OC(n2ccc
    1c(ncnc12)N)C(O)C3O    		 '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    7-DEAZAADENOSINE
    41964
    TBO
    CHEMBL58711
    DB08600    		 2 C16 H20 Cl N3 S InChI=1S/C16H20ClN3S/c1-1
    0(2)6-7-19-9-12-13(17)4-5
    -14-15(12)20(8-11(19)3)16
    (21)18-14/h4-6,11H,7-9H2,
    1-3H3,(H,18,21)/t11-/m0/s
    1;
    ZNFFMCYSMBXZQU-NSHDSACASA-N    		 S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)C\C=C(/C)C)C
    ; C[C@H]1CN2c3c(ccc(c3C[N@]1CC=C(C)C)Cl)
    NC2=S; CC1CN2c3c(ccc(c3CN1CC=C(C)C)Cl)NC
    2=S; C[CH]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C
    )C)c23; C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC
    =C(C)C)c23    		 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE;
    TBO 8;
    TIBO R86183
    41965
    TBP
    CHEMBL220087
    DB02417
    ZINC000000388234    		 8 C6 H3 Br3 O InChI=1S/C6H3Br3O/c7-3-1-
    4(8)6(10)5(9)2-3/h1-2,10H;
    BSWWXRFVMJHFBN-UHFFFAOYSA-N    		 Oc1c(Br)cc(Br)cc1Br; c1c(cc(c(c1Br)O)Br)
    Br; Brc1cc(Br)cc(Br)c1O    		 2,4,6-TRIBROMOPHENOL
    41966
    TBQ
    ZINC000000388873    		 1 C16 H22 Cl N3 O InChI=1S/C16H22ClN3O/c1-1
    5(2,3)16(21,10-20-12-18-1
    1-19-20)9-8-13-4-6-14(17)
    7-5-13/h4-7,11-12,21H,8-1
    0H2,1-3H3/t16-/m0/s1;
    PXMNMQRDXWABCY-INIZCTEOSA-N    		 CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O; CC
    (C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2; C
    C(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O;
    CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2    		 (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;
    (R)-tebuconazole
    41967
    TBR    		 85 Br12 Ta6 InChI=1S/12BrH.6Ta/h12*1H
    ;;;;;;/q;;;;;;;;;;;;;;;;;
    +1/p-1;
    YWYIQTPPCOBSGN-UHFFFAOYSA-M    		 Br[Ta]123456Br[Ta]17891%10[Ta]22%11(Br7)
    [Ta]337%12%13([Ta]484([Ta]923(Br%11)(Br1
    )(Br4)(Br7)Br%12)(Br5)(Br%10)Br%13)Br6;
    Br|1[Ta]|2|3|4|5|Br[Ta]|6|7|89%10|2|Br[T
    a]|%11|%12|%13|%14|1|3|6Br|[Ta]|%15|%16|
    %17|7|%11(Br|[Ta]|%18|4|%12|%15(Br|%13)(
    Br|%14)|Br[Ta]|5|8|%16|%18(|Br9)(Br)Br|%
    17)|Br%10    		 HEXATANTALUM DODECABROMIDE;
    DODECABROMOHEXATANTALUM
    41968
    TBS
    CHEMBL177820
    DB04462
    ZINC000003870968    		 8 C6 H Br4 N3 InChI=1S/C6HBr4N3/c7-1-2(
    8)4(10)6-5(3(1)9)11-13-12
    -6/h(H,11,12,13);
    OMZYUVOATZSGJY-UHFFFAOYSA-N    		 c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2; Brc2c1
    c(nnn1)c(Br)c(Br)c2Br; Brc1c(Br)c(Br)c2n
    n[nH]c2c1Br    		 4,5,6,7-TETRABROMOBENZOTRIAZOLE;
    TETRABROMO-2-BENZOTRIAZOLE
    41969
    TBT
    ZINC000033821527    		 0 C18 H16 O3 InChI=1S/C18H16O3/c19-16-
    9-12-8-14-11(7-15(12)17(2
    0)18(16)21)6-5-10-3-1-2-4
    -13(10)14/h1-8,16-21H,9H2
    /t16-,17-,18-/m0/s1;
    PJLYABOZZKPPFO-BZSNNMDCSA-N    		 c1ccc2c(c1)ccc3c2cc4c(c3)C(C(C(C4)O)O)O;
    O[CH]1Cc2cc3c(ccc4ccccc34)cc2[CH](O)[CH
    ]1O; O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H]
    (O)[C@H]1O; OC4c3c(cc1c(ccc2ccccc12)c3)C
    C(O)C4O; c1ccc2c(c1)ccc3c2cc4c(c3)[C@@H]
    ([C@H]([C@H](C4)O)O)O    		 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
    41970
    TBU
    CHEMBL16502
    DB03900
    ZINC000001680021    		 0 C4 H10 O InChI=1S/C4H10O/c1-4(2,3)
    5/h5H,1-3H3;
    DKGAVHZHDRPRBM-UHFFFAOYSA-N    		 CC(C)(C)O; OC(C)(C)C TERTIARY-BUTYL ALCOHOL;
    2-METHYL-2-PROPANOL
    41971
    TBV
    ZINC000058632780    		 1 C37 H46 N4 O6 InChI=1S/C37H46N4O6/c1-10
    -23-22(6)36(47-37(7,8)9)4
    1-30(23)17-28-21(5)26(13-
    15-34(44)45)32(39-28)18-3
    1-25(12-14-33(42)43)20(4)
    27(38-31)16-29-19(3)24(11
    -2)35(46)40-29/h10-11,16,
    38-39,41H,1-2,12-15,17-18
    H2,3-9H3,(H,40,46)(H,42,4
    3)(H,44,45)/b29-16-;
    JDQNAGCTUKHXGS-MWLSYYOVSA-N    		 Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)
    C=C)Cc3c(c(c([nH]3)\C=C/4\C(=C(C(=O)N4)C
    =C)C)C)CCC(=O)O)CCC(=O)O; Cc1c(Cc2[nH]c(
    OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(C=C4N
    C(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=
    O; Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C
    )C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C
    =C)C)C)CCC(=O)O)CCC(=O)O; Cc1c(Cc2[nH]c(
    OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4
    /NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O
    )=O    		 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2-METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL -2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO-PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPANOIC ACID;
    BILIVERDIN
    41972
    TBW
    CHEMBL4741159    		 4 C11 H12 N4 O3 S2 InChI=1S/C11H12N4O3S2/c12
    -20(17,18)11-15-14-10(19-
    11)13-9(16)7-6-8-4-2-1-3-
    5-8/h1-5H,6-7H2,(H2,12,17
    ,18)(H,13,14,16);
    WHDSEJCOQPMZNM-UHFFFAOYSA-N    		 c1ccc(cc1)CCC(=O)Nc2nnc(s2)S(=O)(=O)N; N
    [S](=O)(=O)c1sc(NC(=O)CCc2ccccc2)nn1; O=
    S(N)(=O)c1nnc(NC(=O)CCc2ccccc2)s1    		 3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
    41973
    TBX
    ZINC000000388872    		 1 C16 H22 Cl N3 O InChI=1S/C16H22ClN3O/c1-1
    5(2,3)16(21,10-20-12-18-1
    1-19-20)9-8-13-4-6-14(17)
    7-5-13/h4-7,11-12,21H,8-1
    0H2,1-3H3/t16-/m1/s1;
    PXMNMQRDXWABCY-MRXNPFEDSA-N    		 CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O; CC
    (C)(C)[C@@](CCc1ccc(cc1)Cl)(Cn2cncn2)O;
    CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2;
    CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn2cncn2    		 (3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;
    (S)-tebuconazole
    41974
    TBY
    DB08601
    ZINC000169743102    		 5 C12 H27 Sn InChI=1S/3C4H9.Sn.H/c3*1-
    3-4-2;;/h3*1,3-4H2,2H3;;;
    DBGVGMSCBYYSLD-UHFFFAOYSA-N    		 CCCC[Sn](CCCC)CCCC; [Sn](CCCC)(CCCC)CCCC tributylstannanyl;
    tributyltin
    41975
    TBZ    		 0 C32 H29 N8 O InChI=1S/C32H28N8O/c1-41-
    23-7-2-18(3-8-23)30-34-24
    -9-4-19(14-27(24)37-30)31
    -35-25-10-5-20(15-28(25)3
    8-31)32-36-26-11-6-22(16-
    29(26)39-32)40-13-12-21(3
    3)17-40/h2-11,14-16,21H,1
    2-13,17,33H2,1H3,(H,34,37
    )(H,35,38)(H,36,39)/p+1/t
    21-/m0/s1;
    MEDNUDGNJOXVKL-NRFANRHFSA-O    		 COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc
    (ccc5n4)c6[nH]c7cc(ccc7n6)N8CCC(C8)[NH3+
    ]; COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c
    5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[CH]([N
    H3+])C8; COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c
    4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[
    C@H]([NH3+])C8; O(c1ccc(cc1)c3nc2ccc(cc2
    n3)c5nc4ccc(cc4n5)c6nc7c(n6)cc(cc7)N8CCC
    (C8)[NH3+])C; COc1ccc(cc1)c2[nH]c3cc(ccc
    3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)
    [N@]8CC[C@@H](C8)[NH3+]    		 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE;
    TRIBIZ;
    TRIS(BENZIMIDAZOLE) DERIVATIVE
    41976
    TC    		 0 C8 H11 N3 O7 P InChI=1S/C8H11N3O7P/c9-5-
    1-2-11(8(13)10-5)7-6(12)4
    (3-17-7)18-19(14,15)16/h1
    -2,4,6-7,12H,3H2,(H2,9,10
    ,13)(H,14,15,16)/t4-,6+,7
    +/m0/s1;
    QZXAIPJUSZWLSS-UBKIQSJTSA-N    		 NC1=NC(=O)N(C=C1)[CH]2OC[CH](O[P](O)(=O)
    =O)[CH]2O; C1C(C(C(O1)N2C=CC(=NC2=O)N)O)
    OP(=O)(=O)O; NC1=NC(=O)N(C=C1)[C@@H]2OC[
    C@H](O[P](O)(=O)=O)[C@H]2O; C1[C@@H]([C@
    H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OP(=O)(=O
    )O    		 4-azanyl-1-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]pyrimidin-2-one
    41977
    TC0
    CHEMBL241232
    ZINC000006718826    		 2 C25 H24 N4 O2 InChI=1S/C25H24N4O2/c30-2
    1-11-12-22(24(31)13-21)17
    -3-5-18(6-4-17)23-14-25(2
    9-28-23)27-20-7-1-16(2-8-
    20)15-26-19-9-10-19/h1-8,
    11-14,19,26,30-31H,9-10,1
    5H2,(H2,27,28,29);
    GRGYFHNWICGOLR-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c5ccc(c2cc(nn2)Nc3ccc(cc3)
    CNC4CC4)cc5; Oc1ccc(c(O)c1)c2ccc(cc2)c3[
    nH]nc(Nc4ccc(CNC5CC5)cc4)c3; c1cc(ccc1CN
    C2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)
    O    		 4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL
    41978
    TC1
    ZINC000058632546    		 0 C15 H16 N3 O7 P S InChI=1S/C15H16N3O7PS/c19
    -9-5-13(25-10(9)7-24-26(2
    1,22)23)18-6-12-14(17-15(
    18)20)16-8-3-1-2-4-11(8)2
    7-12/h1-4,6,9-10,13,19H,5
    ,7H2,(H,16,17,20)(H2,21,2
    2,23)/t9-,10+,13+/m0/s1;
    JXJOUUOATWCAOY-OPQQBVKSSA-N    		 c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)[C@H]4C[C@
    @H]([C@H](O4)COP(=O)(O)O)O; O[CH]1C[CH](
    O[CH]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=N
    C2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)
    =O)N2C=C3Sc4ccccc4NC3=NC2=O; O=P(O)(O)OC
    C4OC(N2C(=O)N=C1Nc3c(SC1=C2)cccc3)CC4O;
    c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)C4CC(C(O4)
    COP(=O)(O)O)O    		 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE
    41979
    TC2
    ZINC000058661243    		 6 C26 H29 N5 O9 InChI=1S/C26H29N5O9/c32-1
    9-7-1-4-16(22(19)35)24(37
    )27-10-13-30(14-11-28-25(
    38)17-5-2-8-20(33)23(17)3
    6)15-12-29-26(39)18-6-3-9
    -21(34)31(18)40/h1-9,32-3
    3,35-36,40H,10-15H2,(H,27
    ,37)(H,28,38)(H,29,39);
    SHTLBAYLLAIJDF-UHFFFAOYSA-N    		 ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(
    O)c2O)CCNC(=O)c3cccc(O)c3O; c1cc(c(c(c1)
    O)O)C(=O)NCCN(CCNC(=O)c2cccc(c2O)O)CCNC(
    =O)C3=CC=CC(=O)N3O; O=C3C=CC=C(C(=O)NCCN
    (CCNC(=O)c1cccc(O)c1O)CCNC(=O)c2cccc(O)c
    2O)N3O    		 N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide;
    Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one-6-amide
    41980
    TC3
    ZINC000058638679    		 1 C3 H10 N O3 P InChI=1S/C3H10NO3P/c1-3-7
    -8(5,6)4-2/h3H2,1-2H3,(H2
    ,4,5,6);
    NQEUCALVQNPXMK-UHFFFAOYSA-N    		 CCO[P](O)(=O)NC; CCOP(=O)(NC)O; O=P(O)(O
    CC)NC; CCO[P@@](=O)(NC)O    		 ETHYL HYDROGEN METHYLAMIDOPHOSPHATE
    41981
    TC4
    ZINC000003871812    		 3 C17 H35 N2 O6 P InChI=1S/C17H35N2O6P/c1-4
    -7-10-18-16(20)23-13-15(1
    4-24-26(22)12-9-6-3)25-17
    (21)19-11-8-5-2/h15,26H,4
    -14H2,1-3H3,(H,18,20)(H,1
    9,21)/t15-/m1/s1;
    QWIXWBNJNKHHHW-OAHLLOKOSA-N    		 CCCCNC(=O)OC[CH](CO[PH](=O)CCCC)OC(=O)NC
    CCC; CCCCNC(=O)OC[C@H](CO[P@H](=O)CCCC)O
    C(=O)NCCCC; O=P(OCC(OC(=O)NCCCC)COC(=O)N
    CCCC)CCCC; CCCCNC(=O)OCC(COP(=O)CCCC)OC(
    =O)NCCCC    		 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP
    41982
    TC5
    ZINC000058638682    		 1 C5 H14 N O3 P InChI=1S/C5H14NO3P/c1-3-5
    -6-10(7,8)9-4-2/h3-5H2,1-
    2H3,(H2,6,7,8);
    KZWTXXKNHNYEFB-UHFFFAOYSA-N    		 CCCN[P](O)(=O)OCC; O=P(O)(OCC)NCCC; CCCN
    P(=O)(O)OCC; CCCN[P@](=O)(O)OCC    		 ETHYL HYDROGEN PROPYLAMIDOPHOSPHATE
    41983
    TC6    		 2 C27 H40 N7 O17 P3 S InChI=1S/C27H44N7O17P3S/c
    1-4-5-6-7-18(36)55-11-10-
    29-17(35)8-9-30-25(39)22(
    38)27(2,3)13-48-54(45,46)
    51-53(43,44)47-12-16-21(5
    0-52(40,41)42)20(37)26(49
    -16)34-15-33-19-23(28)31-
    14-32-24(19)34/h6-7,14-16
    ,20-22,26,37-38H,4-5,8-13
    H2,1-3H3,(H,29,35)(H,30,3
    9)(H,43,44)(H,45,46)(H2,2
    8,31,32)(H2,40,41,42)/p-4
    /b7-6+/t16-,20-,21-,22+,2
    6-/m1/s1;
    OINXHIBNZUUIMR-IXUYQXAASA-J    		 CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)([O-])[O-])O; CCCC=CC(=O)SCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-]
    )[O-])O; CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH
    ](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)
    OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-]
    )=O)n2cnc3c(N)ncnc23; CCC/C=C/C(=O)SCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=
    O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc2
    3    		 (2E)-Hexenoyl-CoA
    41984
    TC7
    CHEMBL109095
    ZINC000000002215    		 3 C6 H3 Cl3 O InChI=1S/C6H3Cl3O/c7-3-1-
    5(9)6(10)2-4(3)8/h1-2,10H;
    LHJGJYXLEPZJPM-UHFFFAOYSA-N    		 Clc1cc(O)c(Cl)cc1Cl; c1c(c(cc(c1Cl)Cl)Cl
    )O; Oc1cc(Cl)c(Cl)cc1Cl    		 2,4,5-trichlorophenol
    41985
    TC8
    CHEMBL1236215
    DB08602
    ZINC000039259369    		 1 C15 H10 F2 N2 O S InChI=1S/C15H10F2N2OS/c1-
    21-15-18-12-8-3-2-5-9(12)
    14(20)19(15)13-10(16)6-4-
    7-11(13)17/h2-8H,1H3;
    BFNBJSXMXXQLAW-UHFFFAOYSA-N    		 CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F; Fc3cc
    cc(F)c3N1C(=O)c2c(N=C1SC)cccc2; CSC1=Nc2
    ccccc2C(=O)N1c3c(cccc3F)F    		 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one;
    3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
    41986
    TC9    		 19 C37 H42 N2 O6 InChI=1S/C37H40N2O6/c1-38
    -14-12-24-19-32(42-4)33-2
    1-27(24)28(38)16-22-6-9-2
    6(10-7-22)44-37-35-25(20-
    34(43-5)36(37)41)13-15-39
    (2,3)29(35)17-23-8-11-30(
    40)31(18-23)45-33/h6-11,1
    8-21,28-29H,12-17H2,1-5H3
    ,(H-,40,41)/p+2/t28-,29+/
    m0/s1;
    JFJZZMVDLULRGK-URLMMPGGSA-P    		 COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc
    6[CH](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6
    cc5OC)c4; C[N@H+]1CCc2cc(c3cc2[C@@H]1Cc4
    ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6C
    c7ccc(c(c7)O3)O)(C)C)OC; C[NH+]1CCc2cc(c
    3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]
    (C6Cc7ccc(c(c7)O3)O)(C)C)OC; COc1cc2CC[N
    +](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc
    7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4    		 D-TUBOCURARINE
    41987
    TCA
    CHEMBL27246
    DB18313
    ZINC000016051516    		 0 C9 H8 O2 InChI=1S/C9H8O2/c10-9(11)
    7-6-8-4-2-1-3-5-8/h1-7H,(
    H,10,11)/b7-6+;
    WBYWAXJHAXSJNI-VOTSOKGWSA-N    		 O=C(O)\C=C\c1ccccc1; OC(=O)\C=C\c1ccccc1
    ; c1ccc(cc1)C=CC(=O)O; c1ccc(cc1)\C=C\C(
    =O)O; OC(=O)C=Cc1ccccc1    		 PHENYLETHYLENECARBOXYLIC ACID
    41988
    TCB
    DB03263    		 0 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(15)6(16)9(19)12(22-3
    )23-10-4(2-14)21-11(20)8(
    18)7(10)17/h3-20H,1-2H2/t
    3-,4-,5-,6+,7-,8-,9-,10-,
    11-,12+/m1/s1;
    VDQIIPZYLPYPNM-QRZGKKJRSA-N    		 OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C
    (C(O1)SC2C(OC(C(C2O)O)O)CO)O)O)O)O; OC[C
    @H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)
    [C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1
    O; 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
    )CO)O)O)O)O; S(C1C(OC(O)C(O)C1O)CO)C2OC(
    C(O)C(O)C2O)CO    		 THIOCELLOBIOSE
    41989
    TCC
    ZINC000002047635    		 2 C12 H9 Cl2 N O InChI=1S/C12H9Cl2NO/c13-8
    -5-6-10(9(14)7-8)15-11-3-
    1-2-4-12(11)16/h1-7,15-16
    H;
    PPZLXGFYVBKTGK-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2ccc(cc2Cl)Cl)O; Oc1ccccc1N
    c2ccc(Cl)cc2Cl; Clc2cc(Cl)ccc2Nc1ccccc1O    		 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL
    41990
    TCD
    CHEMBL488803
    ZINC000001751810    		 4 C16 H8 Cl4 N2 O2 InChI=1S/C16H8Cl4N2O2/c17
    -9-5-13(19)15(21-7-9)23-1
    1-1-2-12(4-3-11)24-16-14(
    20)6-10(18)8-22-16/h1-8H;
    BAFKRPOFIYPKBQ-UHFFFAOYSA-N    		 c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)C
    l)Cl; Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2
    )c(Cl)c1; Clc3cc(Cl)cnc3Oc2ccc(Oc1ncc(Cl
    )cc1Cl)cc2    		 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE
    41991
    TCE
    CHEMBL171512
    ZINC000002517013    		 30 C9 H15 O6 P InChI=1S/C9H15O6P/c10-7(1
    1)1-4-16(5-2-8(12)13)6-3-
    9(14)15/h1-6H2,(H,10,11)(
    H,12,13)(H,14,15);
    PZBFGYYEXUXCOF-UHFFFAOYSA-N    		 OC(=O)CCP(CCC(O)=O)CCC(O)=O; C(CP(CCC(=O
    )O)CCC(=O)O)C(=O)O; O=C(O)CCP(CCC(=O)O)C
    CC(=O)O    		 3,3',3''-phosphanetriyltripropanoic acid;
    3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
    41992
    TCF    		 2 C9 H10 Br N O InChI=1S/C9H10BrNO/c10-8-
    4-1-7(2-5-8)3-6-9(11)12/h
    1-2,4-5H,3,6H2,(H2,11,12);
    MSYVIHNLCVUBFM-UHFFFAOYSA-N    		 Brc1ccc(cc1)CCC(=O)N; c1cc(ccc1CCC(=O)N)
    Br; NC(=O)CCc1ccc(Br)cc1    		 3-(4-BROMOPHENYL)PROPANAMIDE;
    PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE
    41993
    TCG    		 0 C33 H59 N4 O20 InChI=1S/C33H58N4O20/c1-1
    1(42)34-18-23(46)27(15(8-
    39)51-30(18)50)55-31-19(3
    5-12(2)43)24(47)28(16(9-4
    0)53-31)56-32-20(36-13(3)
    44)25(48)29(17(10-41)54-3
    2)57-33-21(37(4,5)6)26(49
    )22(45)14(7-38)52-33/h14-
    33,38-41,45-50H,7-10H2,1-
    6H3,(H2-,34,35,36,42,43,4
    4)/p+1/t14-,15-,16-,17-,1
    8-,19-,20-,21-,22-,23-,24
    -,25-,26-,27-,28-,29-,30-
    ,31+,32+,33+/m1/s1;
    WQUCMKJYZLSZGP-NDKNBMRYSA-O    		 O=C(NC4C(O)C(OC3OC(CO)C(OC2OC(C(OC1OC(C(
    O)C(O)C1[N+](C)(C)C)CO)C(O)C2NC(=O)C)CO)
    C(O)C3NC(=O)C)C(OC4O)CO)C; CC(=O)NC1C(C(
    C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3
    )CO)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)O)N
    C(=O)C)O)NC(=O)C)O; CC(=O)N[C@H]1[C@H](O
    )O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@
    H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]4[N+](C)(C)C
    )[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(
    C)=O)[C@@H]1O; CC(=O)N[CH]1[CH](O)O[CH](
    CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](
    CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH
    ]4[N+](C)(C)C)[CH](O)[CH]3NC(C)=O)[CH](O
    )[CH]2NC(C)=O)[CH]1O; CC(=O)N[C@@H]1[C@H
    ]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]
    ([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H](
    [C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)CO)O)O)[N+](C)(C)C)
    O)NC(=O)C)O)NC(=O)C)O    		 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acety lamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose;
    TMG-chitotriomycin
    41994
    TCH
    CHEMBL224867
    DB04348
    ZINC000008214684    		 66 C26 H45 N O7 S InChI=1S/C26H45NO7S/c1-15
    (4-7-23(31)27-10-11-35(32
    ,33)34)18-5-6-19-24-20(14
    -22(30)26(18,19)3)25(2)9-
    8-17(28)12-16(25)13-21(24
    )29/h15-22,24,28-30H,4-14
    H2,1-3H3,(H,27,31)(H,32,3
    3,34)/t15-,16+,17-,18-,19
    +,20+,21-,22+,24+,25+,26-
    /m1/s1;
    WBWWGRHZICKQGZ-HZAMXZRMSA-N    		 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2
    C(CC4C3(CCC(C4)O)C)O)O)C; O=S(=O)(O)CCNC
    (=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(
    O)C23C)C; C[C@H](CCC(=O)NCC[S](O)(=O)=O)
    [C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C
    @H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C;
    C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]
    2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]
    3C[CH](O)[C]12C; C[C@H](CCC(=O)NCCS(=O)(
    =O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3
    [C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)
    C)O)O)C    		 TAUROCHOLIC ACID
    41995
    TCI
    CHEMBL465
    DB00470
    ZINC000001530625    		 17 C21 H30 O2 InChI=1S/C21H30O2/c1-5-6-
    7-8-15-12-18(22)20-16-11-
    14(2)9-10-17(16)21(3,4)23
    -19(20)13-15/h11-13,16-17
    ,22H,5-10H2,1-4H3/t16-,17
    -/m1/s1;
    CYQFCXCEBYINGO-IAGOWNOFSA-N    		 CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)O
    c2c1; CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]
    3C(C)(C)Oc2c1; CCCCCc1cc(c2c(c1)OC([C@H]
    3[C@H]2C=C(CC3)C)(C)C)O; CCCCCc1cc(c2c(c
    1)OC(C3C2C=C(CC3)C)(C)C)O    		 (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol;
    Tetrahydrocannabinol
    41996
    TCJ    		 0 C13 H18 N3 O7 P InChI=1S/C13H18N3O7P/c1-6
    -5-16(11(17)15-9(6)14)8-4
    -12(18)2-7-3-13(7,10(12)2
    2-8)23-24(19,20)21/h5,7-8
    ,10,18H,2-4H2,1H3,(H2,14,
    15,17)(H2,19,20,21)/t7-,8
    -,10+,12+,13-/m1/s1;
    QNNOIYJQVYUYLR-ZIDZYHNGSA-N    		 CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(
    O)=O)[CH]3O2)C(=O)N=C1N; CC1=CN(C(=O)N=C
    1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2
    )OP(=O)(O)O)O; CC1=CN([C@H]2C[C@@]3(O)C[
    C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)
    N=C1N; CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3
    O2)OP(=O)(O)O)O    		 [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
    41997
    TCK
    CHEMBL466465
    DB08603
    ZINC000001532775    		 9 C14 H21 Cl N2 O3 S InChI=1S/C14H21ClN2O3S/c1
    -11-5-7-12(8-6-11)21(19,2
    0)17-13(14(18)10-15)4-2-3
    -9-16/h5-8,13,17H,2-4,9-1
    0,16H2,1H3/t13-/m0/s1;
    RDFCSSHDJSZMTQ-ZDUSSCGKSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O
    )CCl; Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)
    CCl; O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1
    )C; Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(
    =O)CCl; Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCC
    N)C(=O)CCl    		 N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide;
    Tos-Lys-CH2Cl
    41998
    TCL
    CHEMBL849
    DB08604
    ZINC000000002216    		 125 C12 H7 Cl3 O2 InChI=1S/C12H7Cl3O2/c13-7
    -1-3-11(9(15)5-7)17-12-4-
    2-8(14)6-10(12)16/h1-6,16
    H;
    XEFQLINVKFYRCS-UHFFFAOYSA-N    		 Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O; c1cc(c(cc1
    Cl)O)Oc2ccc(cc2Cl)Cl; Oc1cc(Cl)ccc1Oc2cc
    c(Cl)cc2Cl    		 TRICLOSAN
    41999
    TCM
    DB02851
    ZINC000002028342    		 1 C10 H16 S InChI=1S/C10H16S/c1-9(2)7
    -4-5-10(9,3)8(11)6-7/h7H,
    4-6H2,1-3H3/t7-,10+/m1/s1;
    AAADKYXUTOBAGS-XCBNKYQSSA-N    		 CC1([C@@H]2CC[C@]1(C(=S)C2)C)C; CC1(C)[C
    H]2CC[C]1(C)C(=S)C2; CC1(C2CCC1(C(=S)C2)
    C)C; CC1(C)[C@@H]2CC[C@@]1(C)C(=S)C2; S=
    C1CC2CCC1(C)C2(C)C    		 THIOCAMPHOR
    42000
    TCN    		 0 C4 N4 Ni InChI=1S/4CN.Ni/c4*1-2;/q
    ;;;;-2;
    FUWOSUXMFKRUSS-UHFFFAOYSA-N    		 N#C[Ni-2](C#N)(C#N)C#N; C(#N)[Ni-2](C#N)
    (C#N)C#N; N#C[Ni--](C#N)(C#N)C#N    		 TETRACYANONICKELATE ION
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).