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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    37801
    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
    37802
    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
    37803
    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
    37804
    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
    37805
    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
    37806
    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
    37807
    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
    37808
    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
    37809
    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
    37810
    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
    37811
    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
    37812
    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
    37813
    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
    37814
    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
    37815
    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
    37816
    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
    37817
    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
    37818
    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
    37819
    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
    37820
    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
    37821
    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
    37822
    T8Q    		 3 C23 H36 N6 O6 InChI=1S/C23H36N6O6/c1-23
    (2,3)35-22(33)28-9-6-14(7
    -10-28)5-4-8-24-19-16-20(
    26-12-25-19)29(13-27-16)2
    1-18(32)17(31)15(11-30)34
    -21/h12-15,17-18,21,30-32
    H,4-11H2,1-3H3,(H,24,25,2
    6)/t15-,17-,18-,21-/m1/s1;
    NYCVBKCHESHFLR-QTQZEZTPSA-N    		 CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    ; CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23
    )[CH]4O[CH](CO)[CH](O)[CH]4O)CC1; CC(C)(
    C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4
    O[C@H](CO)[C@@H](O)[C@H]4O)CC1; CC(C)(C)
    OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)C4C
    (C(C(O4)CO)O)O; CC(C)(C)OC(=O)N1CCC(CC1)
    CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O    		 N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
    37823
    T8R    		 3 C22 H21 N O4 InChI=1S/C22H21NO4/c1-2-3
    -6-9-23-13-16(15-7-4-5-8-
    17(15)23)20-12-19(26)22-1
    8(25)10-14(24)11-21(22)27
    -20/h4-5,7-8,10-13,24-25H
    ,2-3,6,9H2,1H3;
    RZGZFONKKPMOLH-UHFFFAOYSA-N    		 CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4cc
    ccc14; CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(
    cc(cc4O3)O)O    		 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
    37824
    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
    37825
    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)
    37826
    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
    37827
    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
    37828
    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
    37829
    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
    37830
    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)
    37831
    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
    37832
    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
    37833
    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
    37834
    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
    37835
    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
    37836
    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
    37837
    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
    37838
    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
    37839
    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
    37840
    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
    37841
    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
    37842
    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
    37843
    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
    37844
    T9C    		 3 C26 H19 N3 O6 InChI=1S/C26H19N3O6/c1-13
    -2-6-19-21(8-13)29-25(35)
    26(19,16-11-27-28-12-16)2
    0-10-14(4-7-22(20)30)17-5
    -3-15(23(31)32)9-18(17)24
    (33)34/h2-12,30H,1H3,(H,2
    7,28)(H,29,35)(H,31,32)(H
    ,33,34)/t26-/m1/s1;
    QNQTUANCNUSMBX-AREMUKBSSA-N    		 Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc
    4C(=O)O)C(=O)O)c5c[nH]nc5; Cc1ccc2c(NC(=
    O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(
    O)=O)C(O)=O)c1; Cc1ccc2c(c1)NC(=O)[C@]2(
    c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH
    ]nc5; Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c
    4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1    		 (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid;
    4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
    37845
    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
    37846
    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
    37847
    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
    37848
    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
    37849
    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
    37850
    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
    37851
    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
    37852
    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
    37853
    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
    37854
    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
    37855
    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
    37856
    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
    37857
    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
    37858
    T9Q
    ZINC000000362817    		 6 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
    37859
    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
    37860
    T9S
    ZINC000071791758    		 5 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
    37861
    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
    37862
    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
    37863
    T9V
    CHEMBL3183230
    ZINC000000142828    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-7(11
    )10-8-3-5-9(12-2)6-4-8/h3
    -6H,1-2H3,(H,10,11);
    XVAIDCNLVLTVFM-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)OC; COc1ccc(NC(C)=O)cc1
    ; c1cc(ccc1OC)NC(=O)C    		 N-(4-methoxyphenyl)acetamide
    37864
    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
    37865
    T9X
    ZINC000070158428    		 1 C9 H15 N3 O InChI=1S/C9H15N3O/c1-6(2)
    9-11-8(12-13-9)7-4-3-5-10
    -7/h6-7,10H,3-5H2,1-2H3/t
    7-/m0/s1;
    WKTDGUSTKNDUEI-ZETCQYMHSA-N    		 CC(C)c1onc(n1)[CH]2CCCN2; CC(C)c1nc(no1)
    [C@@H]2CCCN2; CC(C)c1nc(no1)C1NCCC1; CC(
    C)c1nc(no1)C2CCCN2; CC(C)c1onc(n1)[C@@H]
    2CCCN2    		 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
    37866
    T9Y
    CHEMBL1607482
    ZINC000008729928    		 1 C7 H7 F3 N2 O2 InChI=1S/C7H7F3N2O2/c1-2-
    14-6(13)4-3-11-12-5(4)7(8
    ,9)10/h3H,2H2,1H3,(H,11,1
    2);
    VYXIHSAEOXPAEY-UHFFFAOYSA-N    		 CCOC(=O)c1cn[nH]c1C(F)(F)F; c1c(c(C(F)(F
    )F)nn1)C(OCC)=O    		 ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
    37867
    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
    37868
    TA0
    DB12859    		 0 Ta InChI=1S/Ta;
    GUVRBAGPIYLISA-UHFFFAOYSA-N    		 [Ta] Tantalum
    37869
    TA1
    CHEMBL428647
    DB01229
    ZINC000096006020    		 201 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
    37870
    TA2
    ZINC000016052173    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(8
    (11)9(12)13)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8+/m0/s1;
    RZARFIRJROUVLM-JGVFFNPUSA-N    		 c1ccc(cc1)[C@@H]([C@H](C(=O)O)O)N; N[C@H
    ]([C@@H](O)C(O)=O)c1ccccc1; c1ccc(cc1)C(
    C(C(=O)O)O)N; N[CH]([CH](O)C(O)=O)c1cccc
    c1; OCC(O)C(N)c1ccccc1    		 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
    37871
    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
    37872
    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
    37873
    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
    37874
    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
    37875
    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
    37876
    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
    37877
    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
    37878
    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
    37879
    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
    37880
    TAC
    CHEMBL1440
    DB00759
    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
    37881
    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
    37882
    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
    37883
    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
    37884
    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
    37885
    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
    37886
    TAI    		 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
    37887
    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
    37888
    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
    37889
    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
    37890
    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
    37891
    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
    37892
    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
    37893
    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
    37894
    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
    37895
    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
    37896
    TAS
    CHEMBL1236189
    DB04456    		 11 As H3 O3 InChI=1S/AsH3O3/c2-1(3)4/
    h2-4H;
    GCPXMJHSNVMWNM-UHFFFAOYSA-N    		 O[As](O)O TRIHYDROXYARSENITE(III)
    37897
    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
    37898
    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
    37899
    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
    37900
    TAW    		 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
    37901
    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
    37902
    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
    37903
    TAZ
    ZINC000003831502    		 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-/m0
    /s1;
    LPQZKKCYTLCDGQ-NRPADANISA-N    		 C[C]1(Cn2ccnn2)[CH](N3[CH](CC3=O)[S]1(=O
    )=O)C(O)=O; C[C@@]1([C@@H](N2[C@@H](S1(=
    O)=O)CC2=O)C(=O)O)Cn3ccnn3; CC1(C(N2C(S1
    (=O)=O)CC2=O)C(=O)O)Cn3ccnn3; C[C@]1(Cn2
    ccnn2)[C@@H](N3[C@H](CC3=O)[S]1(=O)=O)C(
    O)=O; O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)(Cn
    3nncc3)C    		 TAZOBACTAM
    37904
    TB    		 33 Tb InChI=1S/Tb/q+3;
    HKCRVXUAKWXBLE-UHFFFAOYSA-N    		 [Tb+3] TERBIUM(III) ION
    37905
    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
    37906
    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
    37907
    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
    37908
    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
    37909
    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
    37910
    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
    37911
    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
    37912
    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
    37913
    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
    37914
    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
    37915
    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
    37916
    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
    37917
    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
    37918
    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)
    37919
    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
    37920
    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
    37921
    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
    37922
    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
    37923
    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
    37924
    TBJ
    ZINC000030984716    		 2 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
    37925
    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
    37926
    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
    37927
    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
    37928
    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
    37929
    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
    37930
    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
    37931
    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
    37932
    TBR
    DB04119    		 84 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
    37933
    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
    37934
    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
    37935
    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
    37936
    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
    37937
    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
    37938
    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
    37939
    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
    37940
    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
    37941
    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
    37942
    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
    37943
    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
    37944
    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
    37945
    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
    37946
    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
    37947
    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
    37948
    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
    37949
    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
    37950
    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
    37951
    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
    37952
    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
    37953
    TCB    		 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
    37954
    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
    37955
    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
    37956
    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
    37957
    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
    37958
    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
    37959
    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
    37960
    TCI
    CHEMBL465
    DB00470
    ZINC000001530625    		 16 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
    37961
    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
    37962
    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
    37963
    TCL
    CHEMBL849
    DB08604
    ZINC000000002216    		 121 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
    37964
    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
    37965
    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
    37966
    TCO
    CHEMBL92567
    DB04523    		 1 C13 H23 N O3 InChI=1S/C13H23NO3/c1-13(
    2,3)17-12(16)14-11(9-15)1
    0-7-5-4-6-8-10/h9-11H,4-8
    H2,1-3H3,(H,14,16)/t11-/m
    1/s1;
    BDSGOSWEKUGHOV-LLVKDONJSA-N    		 CC(C)(C)OC(=O)NC(C=O)C1CCCCC1; O=C(OC(C)
    (C)C)NC(C=O)C1CCCCC1; CC(C)(C)OC(=O)N[CH
    ](C=O)C1CCCCC1; CC(C)(C)OC(=O)N[C@H](C=O
    )C1CCCCC1    		 TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
    37967
    TCP
    ZINC000006667024    		 2 C11 H16 N2 O5 InChI=1S/C11H16N2O5/c1-6-
    4-13(11(16)12-10(6)15)9-3
    -7(14)8(18-9)5-17-2/h4,7-
    9,14H,3,5H2,1-2H3,(H,12,1
    5,16)/t7-,8+,9+/m0/s1;
    KTCKNHCDUKONFQ-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC)O; CC1=C
    N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC)
    O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COC; CO
    C[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2
    =O; COC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)N
    C2=O    		 5'-METHYLTHYMIDINE
    37968
    TCQ    		 0 C18 H19 N2 O4 InChI=1S/C18H18N2O4/c19-1
    3(18(23)24)6-11-7-15(17(2
    2)9-16(11)21)20-14-8-12(1
    4)10-4-2-1-3-5-10/h1-5,7,
    9,12-14,22H,6,8,19H2,(H,2
    3,24)/p+1/b20-15+/t12-,13
    +,14+/m1/s1;
    VSWJBNYRCGPQPJ-SYLCOIDOSA-O    		 N[C@@H](CC1=CC(=[NH+][C@H]2C[C@@H]2c3ccc
    cc3)C(=CC1=O)O)C(O)=O; c1ccc(cc1)C2CC2[N
    H+]=C3C=C(C(=O)C=C3O)CC(C(=O)O)N; N[CH](
    CC1=CC(=[NH+][CH]2C[CH]2c3ccccc3)C(=CC1=
    O)O)C(O)=O; O=C(O)C(N)CC=3C(=O)C=C(O)\C(
    =[NH+]\C2CC2c1ccccc1)C=3; c1ccc(cc1)[C@H
    ]2C[C@@H]2/[NH+]=C/3\C=C(C(=O)C=C3O)C[C@
    @H](C(=O)O)N    		 (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium
    37969
    TCR
    CHEMBL155546
    ZINC000000037835    		 20 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c15-1
    2(16)10-5-8-7-3-1-2-4-9(7
    )14-11(8)6-13-10/h1-4,10,
    13-14H,5-6H2,(H,15,16)/t1
    0-/m0/s1;
    FSNCEEGOMTYXKY-JTQLQIEISA-N    		 OC(=O)[CH]1Cc2c(CN1)[nH]c3ccccc23; c1ccc
    2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O; OC(=
    O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23; O=C(O)C
    3NCc1c(c2c(n1)cccc2)C3; c1ccc2c(c1)c3c([
    nH]2)CNC(C3)C(=O)O    		 CYCLOMETHYLTRYPTOPHAN
    37970
    TCT
    ZINC000002047609    		 2 C16 H11 Cl O3 InChI=1S/C16H11ClO3/c17-1
    2-3-6-16(15(19)9-12)20-14
    -5-2-10-7-13(18)4-1-11(10
    )8-14/h1-9,18-19H;
    JPSDMABQCFCGLC-UHFFFAOYSA-N    		 Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1; c1cc(cc
    2c1cc(cc2)Oc3ccc(cc3O)Cl)O; Clc3cc(O)c(O
    c2cc1ccc(O)cc1cc2)cc3    		 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
    37971
    TCU
    CHEMBL1236225
    ZINC000058632782    		 19 C19 H24 O2 InChI=1S/C19H24O2/c1-3-4-
    5-6-10-16-12-13-19(17(20)
    14-16)21-18-11-8-7-9-15(1
    8)2/h7-9,11-14,20H,3-6,10
    H2,1-2H3;
    KSWHNTPMGZKIOB-UHFFFAOYSA-N    		 O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC; CCCCCCc
    1ccc(c(c1)O)Oc2ccccc2C; CCCCCCc1ccc(Oc2c
    cccc2C)c(O)c1    		 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL;
    2-(O-TOLYLOXY)-5-HEXYLPHENOL
    37972
    TCV
    CHEMBL279816
    DB13323
    ZINC000008214699    		 1 C2 H Cl3 InChI=1S/C2HCl3/c3-1-2(4)
    5/h1H;
    XSTXAVWGXDQKEL-UHFFFAOYSA-N    		 ClC=C(Cl)Cl; Cl[C@H]=C(Cl)Cl; C(=C(Cl)Cl
    )Cl    		 1,1,2-trichloroethene
    37973
    TCW
    CHEMBL1324
    DB00323
    ZINC000035342789    		 18 C14 H11 N O5 InChI=1S/C14H11NO5/c1-8-2
    -4-9(5-3-8)13(17)10-6-11(
    15(19)20)14(18)12(16)7-10
    /h2-7,16,18H,1H3;
    MIQPIUSUKVNLNT-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)
    [O-]; [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)
    cc(O)c2O; Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c
    2)[N+]([O-])=O    		 Tolcapone;
    (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
    37974
    TCX
    CHEMBL38354
    ZINC000029334790    		 2 C2 H8 N O3 P InChI=1S/C2H8NO3P/c1-2-3-
    7(4,5)6/h2H2,1H3,(H3,3,4,
    5,6);
    CHKLMRVHXLBIHM-UHFFFAOYSA-N    		 O=P(O)(O)NCC; CCNP(=O)(O)O; CCN[P](O)(O)
    =O    		 ethylphosphoramidic acid
    37975
    TCY
    ZINC000058649494    		 0 C13 H16 N5 O6 P InChI=1S/C13H16N5O6P/c14-
    9-8-10(16-4-15-9)18(5-17-
    8)7-3-12(19)1-6-2-13(6,11
    (12)23-7)24-25(20,21)22/h
    4-7,11,19H,1-3H2,(H2,14,1
    5,16)(H2,20,21,22)/t6-,7-
    ,11+,12+,13-/m1/s1;
    JGNCWNRBYLPXHE-CZUHXBHISA-N    		 Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5
    (O[P](O)(O)=O)[CH]4O3; c1nc(c2c(n1)n(cn2
    )C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]
    5(O[P](O)(O)=O)[C@H]4O3; c1nc(c2c(n1)n(c
    n2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3
    )OP(=O)(O)O)O)N; O=P(O)(O)OC54CC5CC3(O)C
    4OC(n1c2ncnc(N)c2nc1)C3    		 (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
    37976
    TCZ
    CHEMBL44228
    DB03836
    ZINC000000391973    		 3 C6 H3 Cl3 InChI=1S/C6H3Cl3/c7-4-1-5
    (8)3-6(9)2-4/h1-3H;
    XKEFYDZQGKAQCN-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(Cl)c1; c1c(cc(cc1Cl)Cl)Cl 1,3,5-TRICHLORO-BENZENE
    37977
    TD1
    ZINC000095920670    		 1 C13 H16 N2 O8 InChI=1S/C13H16N2O8/c14-7
    (4-16)13(22)23-5-8(12(20)
    21)15-11(19)6-2-1-3-9(17)
    10(6)18/h1-3,7-8,16-18H,4
    -5,14H2,(H,15,19)(H,20,21
    )/t7-,8-/m0/s1;
    NNOZTAPXJBUXBD-YUMQZZPRSA-N    		 N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c
    1O)C(O)=O; N[CH](CO)C(=O)OC[CH](NC(=O)c1
    cccc(O)c1O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)
    NC(COC(=O)C(CO)N)C(=O)O; c1cc(c(c(c1)O)O
    )C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O;
    O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO    		 O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
    37978
    TD2
    CHEMBL4297442
    DB12895
    ZINC000208938373    		 14 C28 H30 F2 N6 O8 S InChI=1S/C28H30F2N6O8S/c2
    9-15-5-1-3-13(7-15)17-9-3
    5(33-31-17)21-23(39)19(11
    -37)43-27(25(21)41)45-28-
    26(42)22(24(40)20(12-38)4
    4-28)36-10-18(32-34-36)14
    -4-2-6-16(30)8-14/h1-10,1
    9-28,37-42H,11-12H2/t19-,
    20-,21+,22+,23+,24+,25-,2
    6-,27+,28+/m1/s1;
    YGIDGBAHDZEYMT-MQFIMZJJSA-N    		 c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](
    O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H
    ]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)C
    O)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[
    C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)
    c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc
    (F)c6; C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C
    (CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)
    ccc5)nn6)O; OC[CH]1O[CH](S[CH]2O[CH](CO)
    [CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)
    [CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6;
    c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C
    (C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO
    )O    		 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
    37979
    TD3
    CHEMBL1236227
    ZINC000058638509    		 8 C6 H14 N O7 P InChI=1S/C6H14NO7P/c8-4-2
    -1-3-7(10)6(9)5-14-15(11,
    12)13/h8,10H,1-5H2,(H2,11
    ,12,13);
    XYJLIJWOOPZDNB-UHFFFAOYSA-N    		 OCCCCN(O)C(=O)CO[P](O)(O)=O; C(CCO)CN(C(
    =O)COP(=O)(O)O)O; O=P(OCC(=O)N(O)CCCCO)(
    O)O    		 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
    37980
    TD4
    CHEMBL1236228
    ZINC000058638510    		 4 C6 H15 N O10 P2 InChI=1S/C6H15NO10P2/c8-6
    (5-17-19(13,14)15)7(9)3-1
    -2-4-16-18(10,11)12/h9H,1
    -5H2,(H2,10,11,12)(H2,13,
    14,15);
    GZQWGEFAYHQQKX-UHFFFAOYSA-N    		 C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O; ON
    (CCCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O; O=
    P(O)(O)OCC(=O)N(O)CCCCOP(=O)(O)O    		 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate
    37981
    TD5
    ZINC000030725630    		 16 C16 H25 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,12
    ,21H,3-6,8H2,1-2H3,(H5-,1
    7,18,19,22,23,24,25,26,27
    ,28)/p+1/t12-/m1/s1;
    ZWUKRGPVMMTMAF-GFCCVEGCSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[CH](O)CCC(O)=O)c(N)n1; Cc1c(sc(
    [n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)
    (O)OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P]
    (O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCC(O)=O)
    c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H
    ](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O    		 (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
    37982
    TD6    		 145 C16 H25 N4 O10 P2 S InChI=1S/C16H26N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,12
    ,20-21H,3-6,8H2,1-2H3,(H,
    22,23)(H,27,28)(H2,17,18,
    19)(H2,24,25,26)/t12-/m0/
    s1;
    RWCNVMPVYGBSHH-LBPRGKRZSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[CH](O)CCC(O)=O)c(N)n1; Cc1c(sc(
    [n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)
    (O)OP(=O)(O)O; O=C(O)CCC(O)c1sc(c(n1Cc2c
    nc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O; Cc1nc
    c(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)
    sc2[C@@H](O)CCC(O)=O)c(N)n1; Cc1c(sc([n+
    ]1Cc2cnc(nc2N)C)[C@H](CCC(=O)O)O)CCOP(=O
    )(O)OP(=O)(O)O    		 (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid
    37983
    TD7
    ZINC000103557812    		 16 C16 H24 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,21
    H,3-6,8H2,1-2H3,(H,22,23)
    (H,27,28)(H2,17,18,19)(H2
    ,24,25,26)/b16-12+;
    VGWJMSNWDAXPBE-FOWTUZBSSA-N    		 O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CCC(=O
    )O)N(C=1C)Cc2cnc(nc2N)C; Cc1ncc(c(n1)N)C
    N2C(=C(SC2=C(CCC(=O)O)O)CCOP(=O)(O)OP(=O
    )(O)O)C; Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P
    ](O)(O)=O)SC2=C(O)CCC(O)=O)C)c(N)n1; Cc1
    ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S\
    C2=C(\O)CCC(O)=O)C)c(N)n1; Cc1ncc(c(n1)N
    )CN2C(=C(SC2=C(CCC(=O)O)O)CCO[P@](=O)(O)
    OP(=O)(O)O)C    		 (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
    37984
    TD8    		 8 C17 H27 N4 O10 P2 S InChI=1S/C17H26N4O10P2S/c
    1-10-14(6-7-30-33(28,29)3
    1-32(25,26)27)34-17(13(22
    )4-3-5-15(23)24)21(10)9-1
    2-8-19-11(2)20-16(12)18/h
    8,13,22H,3-7,9H2,1-2H3,(H
    5-,18,19,20,23,24,25,26,2
    7,28,29)/p-3/t13-/m1/s1;
    WMOBQHPEAJZBCW-CYBMUJFWSA-K    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CCCC(=
    O)O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+
    ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@
    H](O)CCCC(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CC
    CC(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N
    )C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O;
    [O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N)
    C)C)CCOP([O-])(=O)OP([O-])([O-])=O    		 (5R)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate
    37985
    TD9    		 8 C17 H27 N4 O10 P2 S InChI=1S/C17H26N4O10P2S/c
    1-10-14(6-7-30-33(28,29)3
    1-32(25,26)27)34-17(13(22
    )4-3-5-15(23)24)21(10)9-1
    2-8-19-11(2)20-16(12)18/h
    8,13,22H,3-7,9H2,1-2H3,(H
    5-,18,19,20,23,24,25,26,2
    7,28,29)/p-3/t13-/m0/s1;
    WMOBQHPEAJZBCW-ZDUSSCGKSA-K    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCCC(=O
    )O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]
    2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@
    H](O)CCCC(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CC
    CC(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N
    )C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O;
    [O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N)
    C)C)CCOP([O-])(=O)OP([O-])([O-])=O    		 (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate
    37986
    TDA
    CHEMBL107874
    DB02448
    ZINC000001628119    		 10 C13 H26 O2 InChI=1S/C13H26O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13(1
    4)15/h2-12H2,1H3,(H,14,15
    );
    SZHOJFHSIKHZHA-UHFFFAOYSA-N    		 CCCCCCCCCCCCC(=O)O; CCCCCCCCCCCCC(O)=O;
    O=C(O)CCCCCCCCCCCC    		 N-TRIDECANOIC ACID
    37987
    TDB
    CHEMBL174539
    DB08605    		 6 C9 H13 B N2 O3 S2 InChI=1S/C9H13BN2O3S2/c1-
    3-4-17(14,15)12-10(13)8-5
    -7(2)16-9(8)6-11-12/h5-6,
    13H,3-4H2,1-2H3;
    TVXLILKNSPCVRB-UHFFFAOYSA-N    		 O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC; CCC[S](=
    O)(=O)N1N=Cc2sc(C)cc2B1O; B1(c2cc(sc2C=N
    N1S(=O)(=O)CCC)C)O    		 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL;
    Diazaborine
    37988
    TDC
    CHEMBL1214599
    ZINC000013736613    		 17 C22 H22 N2 O7 InChI=1S/C22H22N2O7/c1-8-
    9-5-4-6-12(25)13(9)17(26)
    14-10(8)7-11-16(24(2)3)18
    (27)15(21(23)30)20(29)22(
    11,31)19(14)28/h4-6,11,16
    ,25-27,31H,7H2,1-3H3,(H2,
    23,30)/t11-,16-,22-/m0/s1;
    CXCVEERYMJZMMM-DOCRCCHOSA-N    		 CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C
    (=O)[C]2(O)C(=O)C(=C1O)C(N)=O; Cc1c2cccc
    (c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N
    )O)N(C)C)O)O; CN(C)[C@H]1[C@@H]2Cc3c(C)c
    4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O
    )C(N)=O; Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H]
    (C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O
    )O; O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O
    )c1c(O)c2C(=O)C4(O)C3=O)C    		 5A,6-ANHYDROTETRACYCLINE
    37989
    TDD
    ZINC000000389551    		 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-/m0/s1;
    NPDBDJFLKKQMCM-BYPYZUCNSA-N    		 O=C(O)C(N)C(C)(C)C; CC(C)(C)[C@H](C(=O)O
    )N; CC(C)(C)[C@@H](N)C(O)=O; CC(C)(C)[CH
    ](N)C(O)=O; CC(C)(C)C(C(=O)O)N    		 (2R)-2-amino-3,3-dimethyl-butanoic acid;
    D-tert-leucine
    37990
    TDE
    CHEMBL1236230
    DB03396
    ZINC000005884811    		 1 C18 H32 N2 O7 InChI=1S/C18H32N2O7/c1-18
    (2,3)8-7-12(22)13(23)14(2
    4)15(27-4)17(26)20-11-6-5
    -10(21)9-19-16(11)25/h7-8
    ,10-15,21-24H,5-6,9H2,1-4
    H3,(H,19,25)(H,20,26)/b8-
    7+/t10-,11+,12-,13+,14-,1
    5-/m1/s1;
    FVBBTOIQETYGOA-SDNORSGYSA-N    		 CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C(
    =O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O; CO[
    C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(
    C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O; O=C1N
    CC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C
    )(C)C; CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CN
    C1=O)O)OC)O)O)O; CO[CH]([CH](O)[CH](O)[C
    H](O)C=CC(C)(C)C)C(=O)N[CH]1CC[CH](O)CNC
    1=O    		 (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE
    37991
    TDF
    ZINC000002149431    		 0 C10 H10 F3 N O2 InChI=1S/C10H10F3NO2/c11-
    10(12,13)7-3-1-6(2-4-7)5-
    8(14)9(15)16/h1-4,8H,5,14
    H2,(H,15,16)/t8-/m1/s1;
    CRFFPDBJLGAGQL-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O; N[CH]
    (Cc1ccc(cc1)C(F)(F)F)C(O)=O; c1cc(ccc1CC
    (C(=O)O)N)C(F)(F)F; c1cc(ccc1C[C@H](C(=O
    )O)N)C(F)(F)F; FC(F)(F)c1ccc(cc1)CC(C(=O
    )O)N    		 4-(trifluoromethyl)-D-phenylalanine
    37992
    TDG    		 0 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(15)7(17)9(19)11(21-3
    )23-12-10(20)8(18)6(16)4(
    2-14)22-12/h3-20H,1-2H2/t
    3-,4-,5+,6+,7+,8+,9-,10-,
    11+,12+/m1/s1;
    SYKYBMOFPMXDRQ-ZFDCCPEWSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S
    [C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O
    )O)O)O)O)O; OC[CH]1O[CH](S[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1
    O; C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O
    )O)O)O)O; O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C
    (O)C(O)C2CO; OC[C@H]1O[C@@H](S[C@@H]2O[C
    @H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[
    C@@H](O)[C@H]1O    		 THIODIGALACTOSIDE
    37993
    TDH
    ZINC000095921370    		 1 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c18-1
    2-5-1-10(2-6-12)14-9-15-1
    6-17(14)11-3-7-13(19)8-4-
    11/h1-9,18-19H;
    VJAKQEJLSICLIC-UHFFFAOYSA-N    		 c1cc(ccc1c2cnnn2c3ccc(cc3)O)O; Oc1ccc(cc
    1)n2nncc2c3ccc(O)cc3; n2nn(c1ccc(O)cc1)c
    (c2)c3ccc(O)cc3    		 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
    37994
    TDI
    CHEMBL405346
    DB08606
    ZINC000011686540    		 12 C13 H19 N5 O S InChI=1S/C13H19N5OS/c1-20
    -6-9-4-18(5-10(9)19)3-8-2
    -15-12-11(8)16-7-17-13(12
    )14/h2,7,9-10,15,19H,3-6H
    2,1H3,(H2,14,16,17)/t9-,1
    0+/m1/s1;
    NTHMDFGHOCNNOE-ZJUUUORDSA-N    		 CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CSC[CH]
    1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23; CSC[C@
    H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N; C
    SC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc2
    3; S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O    		 (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL;
    (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE
    37995
    TDJ    		 2 C22 H13 N2 O6 Ru S InChI=1S/C17H17N2O6S.C5H5
    .Ru/c1-9-8-26-15(19-13(9)
    16(22)23)14(17(24)25)18-1
    2(21)7-6-11(20)10-4-2-3-5
    -10;1-2-4-5-3-1;/h2-5,14-
    15H,1,6-8H2,(H,18,21)(H,2
    2,23)(H,24,25);1-5H;/t14-
    ,15+;;/m0../s1;
    NNOXJZPSFXUGDA-FZMMWMHASA-N    		 C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC
    (=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C
    ]63)[C]2[C]7[C]8[C]9[C]12; OC(=O)[C@@H](
    NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C)
    C(=N2)C(O)=O.C3CCCC3; C/%12SC(C(C(=O)O)N
    C(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4
    C3C12)C%10%11)=O)N=C(C\%12=C)C(=O)O; C=C
    1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C2
    3[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[
    C]8[C]9[C]12; OC(=O)[CH](NC(=O)CCC(=O)C1
    ([Ru])CCCC1)[CH]2SCC(=C)C(=N2)C(O)=O.C3C
    CCC3    		 [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
    37996
    TDK
    ZINC000016051991    		 26 C15 H26 N4 O11 P3 S InChI=1S/C15H25N4O11P3S/c
    1-9-12(5-6-29-33(26,27)30
    -32(23,24)25)34-14(15(3,2
    0)31(21,22)28-4)19(9)8-11
    -7-17-10(2)18-13(11)16/h7
    ,20H,5-6,8H2,1-4H3,(H5-,1
    6,17,18,21,22,23,24,25,26
    ,27)/p+1/t15-/m0/s1;
    ILGXNMPRCMTAOK-HNNXBMFYSA-O    		 O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cn
    c(nc2N)C)C(O)(P(=O)(OC)O)C; Cc1c(sc([n+]
    1Cc2cnc(nc2N)C)C(C)(O)P(=O)(O)OC)CCOP(=O
    )(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc(nc2N
    )C)[C@@](C)(O)[P@@](=O)(O)OC)CCO[P@@](=O
    )(O)OP(=O)(O)O; CO[P](O)(=O)[C](C)(O)c1s
    c(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2
    cnc(C)nc2N; CO[P](O)(=O)[C@](C)(O)c1sc(C
    CO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc
    (C)nc2N    		 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM;
    2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE
    37997
    TDL
    ZINC000016051990    		 26 C15 H23 N4 O10 P2 S InChI=1S/C15H22N4O10P2S/c
    1-8-11(4-5-28-31(26,27)29
    -30(23,24)25)32-13(15(3,2
    2)14(20)21)19(8)7-10-6-17
    -9(2)18-12(10)16/h6,22H,4
    -5,7H2,1-3H3,(H5-,16,17,1
    8,20,21,23,24,25,26,27)/p
    +1/t15-/m1/s1;
    TVDSMGSBVYONNB-OAHLLOKOSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(C(=O)O)O
    )CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2
    cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO[P@@](=O)
    (O)OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P]
    (O)(=O)O[P](O)(O)=O)sc2[C](C)(O)C(O)=O)c
    (N)n1; Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O
    [P](O)(O)=O)sc2[C@@](C)(O)C(O)=O)c(N)n1;
    O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2c
    nc(nc2N)C)C(O)(C(=O)O)C    		 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM;
    2-LACTYLTHIAMIN DIPHOSPHATE
    37998
    TDM
    ZINC000103557856    		 9 C14 H22 N4 O8 P2 S InChI=1S/C14H22N4O8P2S/c1
    -8-12(4-5-25-28(23,24)26-
    27(20,21)22)29-14(9(2)19)
    18(8)7-11-6-16-10(3)17-13
    (11)15/h6,19H,4-5,7H2,1-3
    H3,(H,23,24)(H2,15,16,17)
    (H2,20,21,22)/b14-9+;
    ZZLCKFKIIVXBQU-NTEUORMPSA-N    		 Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[
    P@@](=O)(O)OP(=O)(O)O)C; C\C(O)=C1/SC(=C
    (C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O)
    (O)=O; Cc1ncc(c(n1)N)CN2C(=C(SC2=C(C)O)C
    COP(=O)(O)OP(=O)(O)O)C; O=P(O)(O)OP(=O)(
    O)OCCC=1S\C(=C(\O)C)N(C=1C)Cc2cnc(nc2N)C
    ; CC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P]
    (O)(=O)O[P](O)(O)=O    		 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE;
    2-HYDROXYETHYLTHIAMIN DIPHOSPHATE
    37999
    TDN
    ZINC000584905693    		 2 C15 H24 N4 O8 P2 S InChI=1S/C15H24N4O8P2S/c1
    -4-12(20)15-19(8-11-7-17-
    10(3)18-14(11)16)9(2)13(3
    0-15)5-6-26-29(24,25)27-2
    8(21,22)23/h7,20H,4-6,8H2
    ,1-3H3,(H,24,25)(H2,16,17
    ,18)(H2,21,22,23)/b15-12+;
    MLWWWBMKISFTSY-NTCAYCPXSA-N    		 CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C
    )Cc2cnc(nc2N)C)O; CCC(\O)=C1/SC(=C(C)N1C
    c2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O;
    CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)
    O)C)Cc2cnc(nc2N)C)/O; CCC(O)=C1SC(=C(C)N
    1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O    		 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    38000
    TDO
    ZINC000008216214    		 8 C16 H24 N2 O15 P2 InChI=1S/C16H24N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-10,12-13,15,19,21
    -22H,3,5H2,1-2H3,(H,25,26
    )(H,27,28)(H,17,23,24)/t7
    -,8-,9+,10+,12+,13+,15+/m
    0/s1;
    PSXWNITXWWECNY-LPVGZGSHSA-N    		 CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C
    (CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O; C[C@H]1
    C(=O)[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)O
    [P@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C
    =C(C(=O)NC3=O)C)O)O)O; O=C1C(O)C(O)C(OC1
    C)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)
    C(=C2)C)CC3O; C[CH]1O[CH](O[P](O)(=O)O[P
    ](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=
    O)NC3=O)[CH](O)[CH](O)C1=O; C[C@@H]1O[C@
    H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@
    H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)
    [C@H](O)C1=O    		 DTDP-4-KETO-L-RHAMNOSE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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