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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42401
    TNZ
    CHEMBL5078655
    ZINC000000181602    		 1 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c1-1
    9-15-17-13-8-7-11(16)9-12
    (13)14(18-15)10-5-3-2-4-6
    -10/h2-9H,1H3;
    VEHAPNUVJXSXGZ-UHFFFAOYSA-N    		 COc1nc2ccc(cc2c(n1)c3ccccc3)Cl; COc1nc2c
    cc(Cl)cc2c(n1)c3ccccc3    		 6-chloranyl-2-methoxy-4-phenyl-quinazoline
    42402
    TO0    		 5 C61 H79 N13 O7 InChI=1S/C61H79N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,13-14,
    19-21,23-27,40-41,43,45-4
    6,50-51,56,63H,3,5-6,11-1
    2,15-18,22,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/b23-13+/t
    41-,45-,46+,50+,51-,56-/m
    0/s1;
    TVZVBEZZTQUFMH-HRIQDGSKSA-N    		 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH
    ](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)CO
    CCN5CCN(CC5)CC=CC(=O)N6CCC[CH](C6)n7nc(c
    8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10; CC(
    C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)CC=CC(=O)
    N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1
    )c(ncn8)N)NC; C[C@@H](C(=O)N[C@@H](C1CCC
    CC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)C/C=C/C(=
    O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1
    ccccc1)c(ncn8)N)NC; CC(NC)C(=O)NC(C1CCCC
    C1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(
    =O)COCCN1CCN(CC1)C\C=C\C(=O)N1CCCC(C1)n1
    nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1; CN[
    C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C
    @H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(
    =O)COCCN5CCN(CC5)C\C=C\C(=O)N6CCC[C@H](C
    6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7
    %10    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
    42403
    TO1
    CHEMBL99668
    DB13916
    ZINC000004217594    		 6 C12 H13 N5 O4 InChI=1S/C12H13N5O4/c13-1
    -5-2-17(11-7(5)10(14)15-4
    -16-11)12-9(20)8(19)6(3-1
    8)21-12/h2,4,6,8-9,12,18-
    20H,3H2,(H2,14,15,16)/t6-
    ,8-,9-,12-/m1/s1;
    XOKJUSAYZUAMGJ-WOUKDFQISA-N    		 Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](
    O)[CH]3O; Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[
    C@H](CO)[C@@H](O)[C@H]3O; N#Cc2c1c(ncnc1
    n(c2)C3OC(C(O)C3O)CO)N; c1c(c2c(ncnc2n1C
    3C(C(C(O3)CO)O)O)N)C#N; c1c(c2c(ncnc2n1[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N    		 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    TOYOCAMYCIN
    42404
    TO2
    ZINC000000519737    		 2 C18 H22 O6 InChI=1S/C18H22O6/c1-21-1
    3-6-4-5-7-15(13)24-17(11-
    19)18(20)12-8-9-14(22-2)1
    6(10-12)23-3/h4-10,17-20H
    ,11H2,1-3H3/t17-,18+/m0/s
    1;
    IEWUCQVFAWBYOC-ZWKOTPCHSA-N    		 O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C; CO
    c1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)
    OC)O; COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC
    )c(OC)c2; COc1ccccc1OC(CO)C(c2ccc(c(c2)O
    C)OC)O; COc1ccccc1O[C@@H](CO)[C@H](O)c2c
    cc(OC)c(OC)c2    		 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
    42405
    TO3
    CHEMBL5075135    		 2 C20 H15 F4 N3 O4 S InChI=1S/C20H15F4N3O4S/c2
    1-15-8-16(18(23)19(24)17(
    15)22)32(30,31)27(11-13-2
    -1-7-25-9-13)10-12-3-5-14
    (6-4-12)20(28)26-29/h1-9,
    29H,10-11H2,(H,26,28);
    HBOMISXRZUHCSH-UHFFFAOYSA-N    		 ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3c
    c(F)c(F)c(F)c3F)cc1; c1cc(cnc1)CN(Cc2ccc
    (cc2)C(=O)NO)S(=O)(=O)c3cc(c(c(c3F)F)F)F
    ; C(=O)(NO)c3ccc(CN(Cc1cnccc1)S(c2cc(c(c
    (F)c2F)F)F)(=O)=O)cc3    		 N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
    42406
    TO4
    ZINC000097949369    		 4 C15 H30 F O2 P InChI=1S/C15H30FO2P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    19(16,17)18-15(2)3/h4,15H
    ,1,5-14H2,2-3H3/t19-/m1/s
    1;
    HAGAHLUSUUTRJV-LJQANCHMSA-N    		 CC(C)OP(=O)(CCCCCCCCCCC=C)F; CC(C)O[P@](
    =O)(CCCCCCCCCCC=C)F; CC(C)O[P](F)(=O)CCC
    CCCCCCCC=C; CC(C)O[P@](F)(=O)CCCCCCCCCCC
    =C; P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C    		 propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate;
    11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
    42407
    TO5
    CHEMBL5078692    		 1 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-1
    9(2)14-12-6-5-10(16)8-13(
    12)20(15(21)18-14)11-4-3-
    7-17-9-11/h3-9H,1-2H3;
    MOENMGQGTQAHPW-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13;
    CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3    		 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
    42408
    TO6
    ZINC000008566138    		 1 C14 H11 N5 O2 InChI=1S/C14H11N5O2/c1-21
    -12-5-8(2-3-11(12)20)4-9(
    6-15)13-10(7-16)14(17)19-
    18-13/h2-5,20H,1H3,(H3,17
    ,18,19)/b9-4+;
    WCAKSXQRFBVWDG-RUDMXATFSA-N    		 COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N;
    COc1cc(ccc1O)/C=C(\C#N)/c2c(c(n[nH]2)N)
    C#N; COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C
    #N; COc1cc(ccc1O)C=C(C#N)c2c(c(n[nH]2)N)
    C#N    		 5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
    42409
    TO7
    CHEMBL4764481    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m1/s1;
    JRNXAQINDCOHGS-SCVCMEIPSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]
    4CC[C@H]3C4)N)[N+](=O)[O-]; c4ccc(c(C(c1
    sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=
    O; Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c
    4ccccc4[N+]([O-])=O; c1ccc(c(c1)C(=O)c2c
    (nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]; Nc1n
    c(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4cc
    ccc4[N+]([O-])=O    		 (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone;
    MC180295
    42410
    TO8
    CHEMBL5090541    		 1 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c1-1
    4(2)9-7-4-3-6(11)5-8(7)12
    -10(15)13-9/h3-5H,1-2H3,(
    H,12,13,15);
    DSCYGQFCBQYCTA-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)Nc2c1ccc(c2)Cl; CN(C)C1=NC
    (=O)Nc2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
    42411
    TO9
    CHEMBL4218391
    ZINC000000895535    		 1 C9 H10 O5 InChI=1S/C9H10O5/c10-6-2-
    1-5(3-7(6)11)4-8(12)9(13)
    14/h1-3,8,10-12H,4H2,(H,1
    3,14)/t8-/m1/s1;
    PAFLSMZLRSPALU-MRVPVSSYSA-N    		 c1cc(c(cc1CC(C(=O)O)O)O)O; O[CH](Cc1ccc(
    O)c(O)c1)C(O)=O; c1cc(c(cc1C[C@H](C(=O)O
    )O)O)O; O[C@H](Cc1ccc(O)c(O)c1)C(O)=O    		 (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid;
    Danshensu
    42412
    TOA    		 0 C6 H14 N O5 InChI=1S/C6H13NO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1,7H2/p+1/t2-,3+
    ,4-,5-,6+/m1/s1;
    BQCCAEOLPYCBAE-RXRWUWDJSA-O    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 3-ammonio-3-deoxy-alpha-D-glucopyranose;
    3-DEOXY-3-AMINO GLUCOSE;
    3-ammonio-3-deoxy-alpha-D-glucose;
    3-ammonio-3-deoxy-D-glucose;
    3-ammonio-3-deoxy-glucose
    42413
    TOB    		 0 C6 H16 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h3-6,9-
    10H,1-2,7-8H2/p+2/t3-,4+,
    5-,6-/m0/s1;
    QOLDZWBHLDQIJR-FSIIMWSLSA-P    		 C1C(CC(C(C1[NH3+])O)O)[NH3+]; [NH3+][CH]
    1C[CH]([NH3+])[CH](O)[CH](O)C1; [NH3+][C
    @H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1;
    C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O
    )[NH3+]; OC1CC([NH3+])CC([NH3+])C1O    		 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
    42414
    TOC    		 0 C6 H16 N2 O3 InChI=1S/C6H14N2O3/c7-2-5
    -4(9)1-3(8)6(10)11-5/h3-6
    ,9-10H,1-2,7-8H2/p+2/t3-,
    4+,5-,6+/m1/s1;
    CEGXIUROHCNLCL-MOJAZDJTSA-P    		 C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)
    [NH3+]; C1C(C(OC(C1O)C[NH3+])O)[NH3+]; [
    NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O;
    [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@
    H]1O; OC1C(OC(O)C([NH3+])C1)C[NH3+]    		 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose;
    2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE;
    2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-glucose
    42415
    TOD
    ZINC000043202029    		 12 C16 H22 N2 O6 InChI=1S/C16H22N2O6/c1-9(
    2)8-11(13(19)15(21)18-24)
    14(20)17-12(16(22)23)10-6
    -4-3-5-7-10/h3-7,9,11-13,
    19,24H,8H2,1-2H3,(H,17,20
    )(H,18,21)(H,22,23)/t11-,
    12+,13+/m1/s1;
    FIVIXKOBUJPPEI-AGIUHOORSA-N    		 CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H
    ](c1ccccc1)C(=O)O; CC(C)C[C@H]([C@H](O)C
    (=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1; O=C(
    NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C;
    CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(
    O)=O)c1ccccc1; CC(C)CC(C(C(=O)NO)O)C(=O)
    NC(c1ccccc1)C(=O)O    		 (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid
    42416
    TOE
    CHEMBL1794613
    ZINC000001632619    		 0 C7 H16 O4 InChI=1S/C7H16O4/c1-9-4-5
    -11-7-6-10-3-2-8/h8H,2-7H
    2,1H3;
    JLGLQAWTXXGVEM-UHFFFAOYSA-N    		 COCCOCCOCCO; OCCOCCOCCOC 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
    42417
    TOF
    CHEMBL578512
    ZINC000000342245    		 6 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-11-6
    (13)4-5(10-7(11)14)12(2)9
    -3-8-4/h3H,1-2H3;
    SLGRAIAQIAUZAQ-UHFFFAOYSA-N    		 O=C2N=C1C(=NC=NN1C)C(=O)N2C; CN1N=CN=C2C
    (=O)N(C)C(=O)N=C12; CN1C2=NC(=O)N(C(=O)C
    2=NC=N1)C    		 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione;
    Toxoflavin
    42418
    TOG    		 8 C16 H24 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,21
    H,3-6,8H2,1-2H3,(H,22,23)
    (H,27,28)(H2,17,18,19)(H2
    ,24,25,26);
    VGWJMSNWDAXPBE-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C-](O)CCC(O)=O)c(N)n1; Cc1c(sc(
    [n+]1Cc2cnc(nc2N)C)[C-](CCC(=O)O)O)CCOP(
    =O)(O)OP(=O)(O)O    		 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid;
    ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form
    42419
    TOH
    DB08636    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-8-4-
    2-1-3-7(8)5-6-9(12)10(13)
    14/h1-6,11H,(H,13,14);
    HMXOGGUFCBUALL-UHFFFAOYSA-N    		 OC(=O)C(=O)C=Cc1ccccc1O; c1ccc(c(c1)C=CC
    (=O)C(=O)O)O; OC(=O)C(=O)\C=C/c1ccccc1O;
    O=C(O)C(=O)/C=C\c1ccccc1O    		 (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    42420
    TOI
    ZINC000584905760    		 8 C26 H35 N4 O16 P2 S InChI=1S/C26H34N4O16P2S/c
    1-12-18(7-9-44-48(42,43)4
    6-47(39,40)41)49-25(30(12
    )11-15-10-28-14(3)29-22(1
    5)27)26(38,8-6-19(31)32)1
    6-4-5-17(45-13(2)23(34)35
    )21(33)20(16)24(36)37/h4-
    5,10,16-17,20-21,33,38H,2
    ,6-9,11H2,1,3H3,(H7-,27,2
    8,29,31,32,34,35,36,37,39
    ,40,41,42,43)/p+1/t16-,17
    -,20+,21+,26-/m0/s1;
    AJVZCJMDQDMTBE-BLORIJLWSA-O    		 CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=
    O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C
    =C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O;
    Cc1c(sc([n+]1CC2=CNC(=NC2=N)C)C(CCC(=O)O
    )(C3C=CC(C(C3C(=O)O)O)OC(=C)C(=O)O)O)CCO
    P(=O)(O)OP(=O)(O)O; [H]/N=C/1\C(=CNC(=N1
    )C)C[n+]2c(c(sc2[C@](CCC(=O)O)([C@H]3C=C
    [C@@H]([C@H]([C@@H]3C(=O)O)O)OC(=C)C(=O)
    O)O)CCOP(=O)(O)OP(=O)(O)O)C; CC1=NC(=N)C
    (=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O
    )=O)sc2[C@](O)(CCC(O)=O)[C@H]3C=C[C@H](O
    C(=C)C(O)=O)[C@@H](O)[C@@H]3C(O)=O    		 (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid;
    ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II
    42421
    TOJ    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m0/s1;
    JRNXAQINDCOHGS-HOSYDEDBSA-N    		 Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O
    )c4ccccc4[N+]([O-])=O; c1cc(c(cc1)[N+](=
    O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N;
    c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]
    4CC[C@@H]3C4)N)[N+](=O)[O-]; Nc1nc(N[CH]
    2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O
    -])=O; c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4C
    CC3C4)N)[N+](=O)[O-]    		 (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
    42422
    TOK
    CHEMBL2105738
    DB12415
    ZINC000006718442    		 4 C26 H32 N2 O InChI=1S/C26H32N2O/c1-25-
    13-11-18(29)15-17(25)7-8-
    19-20-9-10-24(26(20,2)14-
    12-21(19)25)28-16-27-22-5
    -3-4-6-23(22)28/h3-7,10,1
    6,18-21,29H,8-9,11-15H2,1
    -2H3/t18-,19-,20-,21-,25-
    ,26-/m0/s1;
    PAFKTGFSEFKSQG-PAASFTFBSA-N    		 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C
    @]4([C@H]3CC=C4n5cnc6c5cccc6)C)O; CC12CC
    C(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)
    O; n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC
    3(C)C6CCC45C; C[C]12CC[CH](O)CC1=CC[CH]3
    [CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56; C
    [C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C
    @@]4(C)[C@H]3CC=C4n5cnc6ccccc56    		 (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
    42423
    TOL
    CHEMBL436
    DB02383
    ZINC000003780343    		 8 C16 H14 F3 N O3 S InChI=1S/C16H14F3NO3S/c1-
    20(8-13(21)22)15(24)11-5-
    3-4-10-9(11)6-7-12(23-2)1
    4(10)16(17,18)19/h3-7H,8H
    2,1-2H3,(H,21,22);
    LUBHDINQXIHVLS-UHFFFAOYSA-N    		 O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F
    )F)C; CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F
    )(F)F)OC; COc1ccc2c(cccc2c1C(F)(F)F)C(=S
    )N(C)CC(O)=O    		 TOLRESTAT
    42424
    TOM
    ZINC000053683259    		 1 C11 H10 O4 InChI=1S/C11H10O4/c1-15-1
    0-5-3-2-4-8(10)6-7-9(12)1
    1(13)14/h2-7H,1H3,(H,13,1
    4)/b7-6-;
    QGTBUESLYPYXRT-SREVYHEPSA-N    		 COc1ccccc1\C=C/C(=O)C(O)=O; COc1ccccc1C=
    CC(=O)C(=O)O; COc1ccccc1C=CC(=O)C(O)=O;
    O=C(O)C(=O)/C=C\c1ccccc1OC    		 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    42425
    TON
    CHEMBL1236356
    ZINC000002030966    		 13 C18 H30 O3 InChI=1S/C18H30O3/c1-17(2
    ,3)14-18(4,5)15-6-8-16(9-
    7-15)21-13-12-20-11-10-19
    /h6-9,19H,10-14H2,1-5H3;
    LBCZOTMMGHGTPH-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1; CC(C)
    (C)CC(C)(C)c1ccc(cc1)OCCOCCO; O(c1ccc(cc
    1)C(C)(C)CC(C)(C)C)CCOCCO    		 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
    42426
    TOO    		 2 C61 H81 N13 O7 InChI=1S/C61H81N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,14,19-
    21,24-27,40-41,43,45-46,5
    0-51,56,63H,3,5-6,11-13,1
    5-18,22-23,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/t41-,45-,
    46-,50-,51+,56+/m1/s1;
    MKXQZCQDUWOBHO-HQIJTTTJSA-N    		 CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O
    )NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCC
    C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(O
    c2ccccc2)cc1; CC(C(=O)NC(C1CCCCC1)C(=O)N
    2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5
    CCN(CC5)CCCC(=O)N6CCCC(C6)n7c8c(c(n7)c9c
    cc(cc9)Oc1ccccc1)c(ncn8)N)NC; C[C@@H](C(
    =O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]
    2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5C
    CN(CC5)CCCC(=O)N6CCC[C@H](C6)n7c8c(c(n7)
    c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC; CN[CH](
    C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]
    2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN
    (CCCC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9cccc
    c9)cc8)c%10c(N)ncnc7%10)CC5; CN[C@H](C)C
    (=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@
    H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN
    5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc
    9ccccc9)cc8)c%10c(N)ncnc7%10)CC5    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
    42427
    TOP
    CHEMBL22
    DB00440
    ZINC000006627681    		 59 C14 H18 N4 O3 InChI=1S/C14H18N4O3/c1-19
    -10-5-8(6-11(20-2)12(10)2
    1-3)4-9-7-17-14(16)18-13(
    9)15/h5-7H,4H2,1-3H3,(H4,
    15,16,17,18);
    IEDVJHCEMCRBQM-UHFFFAOYSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC; COc1cc(
    cc(c1OC)OC)Cc2cnc(nc2N)N; n1c(N)c(cnc1N)
    Cc2cc(OC)c(OC)c(OC)c2    		 TRIMETHOPRIM
    42428
    TOQ
    ZINC000098209457    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-7
    (11(16)17)3-5-4-13-9-6(5)
    1-2-8(14)10(9)15/h1-2,4,7
    ,13-15H,3,12H2,(H,16,17)/
    t7-/m0/s1;
    NKLKDDZIKAVXNO-ZETCQYMHSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)O; N[C
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; N[C@@
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; c1cc(
    c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)O; O=C
    (O)C(N)Cc2c1ccc(O)c(O)c1nc2    		 6,7-dihydroxy-L-tryptophan
    42429
    TOR
    CHEMBL220492
    DB00273
    ZINC000095616603    		 11 C12 H21 N O8 S InChI=1S/C12H21NO8S/c1-10
    (2)18-7-5-16-12(6-17-22(1
    3,14)15)9(8(7)19-10)20-11
    (3,4)21-12/h7-9H,5-6H2,1-
    4H3,(H2,13,14,15)/t7-,8-,
    9+,12+/m1/s1;
    KJADKKWYZYXHBB-XBWDGYHZSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O
    )N)C; O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)
    C)(C)C)N; CC1(C)O[C@@H]2CO[C@@]3(CO[S](N
    )(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1; CC1(O[
    C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)
    C)COS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CO[
    S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1    		 [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate;
    topiramate
    42430
    TOS    		 0 C7 H8 O2 S InChI=1S/C7H8O2S/c1-6-2-4
    -7(5-3-6)10(8)9/h2-5H,1H3
    ,(H,8,9);
    FXJVNINSOKCNJP-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](O)=O; Cc1ccc(cc1)S(=O)O;
    Cc1ccc(cc1)[S@@](=O)O; O=S(O)c1ccc(cc1)C    		 P-SULFINOTOLUENE
    42431
    TOT
    ZINC000087520179    		 0 C49 H58 N6 S2 InChI=1S/C49H58N6S2/c1-50
    -44-22-11-13-24-46(44)56-
    48(50)36-38-26-30-52(42-2
    0-9-7-18-40(38)42)28-15-3
    2-54(3,4)34-17-35-55(5,6)
    33-16-29-53-31-27-39(41-1
    9-8-10-21-43(41)53)37-49-
    51(2)45-23-12-14-25-47(45
    )57-49/h7-14,18-27,30-31,
    36-37H,15-17,28-29,32-35H
    2,1-6H3/q+4;
    RUIOCPBCVXVVMB-UHFFFAOYSA-N    		 S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)
    CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cc
    cc4)c(cc5)\C=C7/Sc6ccccc6N7C)C; CN1\C(Sc
    2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+
    ](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c
    7ccccc47)c8ccccc38; CN1C(Sc2ccccc12)=Cc3
    cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]
    4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc3
    8; CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CC
    C[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5
    cccc6)C=C7N(c8ccccc8S7)C; CN1/C(=C/c2c3c
    ([n+](cc2)CCC[N+](CCC[N+](CCC[n+]4c5c(c(
    cc4)/C=C/6\Sc7c(cccc7)N6C)cccc5)(C)C)(C)
    C)cccc3)/Sc8c1cccc8    		 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
    42432
    TOU
    CHEMBL260876
    ZINC000008437745    		 7 C H4 N2 S InChI=1S/CH4N2S/c2-1(3)4/
    h(H4,2,3,4);
    UMGDCJDMYOKAJW-UHFFFAOYSA-N    		 C(=S)(N)N; NC(N)=S; S=C(N)N THIOUREA
    42433
    TOV
    CHEMBL5188250    		 4 C24 H20 F N5 O3 S InChI=1S/C24H20FN5O3S/c1-
    13(31)27-20-11-15(8-9-26-
    20)22-21(29-24(30-22)34-2
    )14-4-3-5-16(10-14)28-23(
    33)18-12-17(32)6-7-19(18)
    25/h3-12,32H,1-2H3,(H,28,
    33)(H,29,30)(H,26,27,31);
    UEOPDLSNUIJOSR-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(
    c3)NC(=O)c4cc(ccc4F)O; O=C(c1cc(ccc1F)O)
    Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c
    4; CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cc
    cc(NC(=O)c4cc(O)ccc4F)c3    		 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
    42434
    TOW
    CHEMBL5086019    		 1 C12 H14 Cl N3 O2 InChI=1S/C12H14ClN3O2/c1-
    15(2)11-9-4-3-8(13)7-10(9
    )16(5-6-17)12(18)14-11/h3
    -4,7,17H,5-6H2,1-2H3;
    FJRUQGUWEHZXSI-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO; CN(C)
    C1=NC(=O)N(CCO)c2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
    42435
    TOX
    DB08638
    ZINC000098209458    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-9
    (11(14)15)5-7-6-13(17-16)
    10-4-2-1-3-8(7)10/h1-4,6,
    9,16H,5,12H2,(H,14,15)/t9
    -/m0/s1;
    STOHYHPMXPRWTJ-VIFPVBQESA-N    		 c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N; N[C@@H](
    Cc1cn(OO)c2ccccc12)C(O)=O; O=C(O)C(N)Cc2
    c1ccccc1n(OO)c2; c1ccc2c(c1)c(cn2OO)C[C@
    @H](C(=O)O)N; N[CH](Cc1cn(OO)c2ccccc12)C
    (O)=O    		 1-hydroperoxy-L-tryptophan
    42436
    TOY
    CHEMBL1747
    DB00684
    ZINC000008214692    		 26 C18 H37 N5 O9 InChI=1S/C18H37N5O9/c19-3
    -9-8(25)2-7(22)17(29-9)31
    -15-5(20)1-6(21)16(14(15)
    28)32-18-13(27)11(23)12(2
    6)10(4-24)30-18/h5-18,24-
    28H,1-4,19-23H2/t5-,6+,7+
    ,8-,9+,10+,11-,12+,13+,14
    -,15+,16-,17+,18+/m0/s1;
    NLVFBUXFDBBNBW-PBSUHMDJSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2
    O)[CH](N)C[CH]1O; O(C2C(O)C(OC1OC(CN)C(O
    )CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O
    )O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)
    O)OC3C(CC(C(O3)CN)O)N)N; NC[C@H]1O[C@H](
    O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3
    O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]
    2O)[C@H](N)C[C@@H]1O    		 TOBRAMYCIN;
    4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
    42437
    TOZ    		 0 C8 H7 N3 O3 S InChI=1S/C8H7N3O3S/c9-1-6
    -10-5(3-15-6)7-11-4(2-14-
    7)8(12)13/h2-3H,1,9H2,(H,
    12,13);
    PULCVIHVEVCGJR-UHFFFAOYSA-N    		 NCc1scc(n1)c2occ(n2)C(O)=O; c1c(nc(o1)c2
    csc(n2)CN)C(=O)O    		 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
    42438
    TP0
    CHEMBL629
    DB00321
    ZINC000000968257    		 4 C20 H23 N InChI=1S/C20H23N/c1-21(2)
    15-7-12-20-18-10-5-3-8-16
    (18)13-14-17-9-4-6-11-19(
    17)20/h3-6,8-12H,7,13-15H
    2,1-2H3;
    KRMDCWKBEZIMAB-UHFFFAOYSA-N    		 CN(C)CCC=C1c2ccccc2CCc3ccccc13; c3cc2c(/
    C(c1c(cccc1)CC2)=C/CCN(C)C)cc3; CN(C)CCC
    =C1c2ccccc2CCc3c1cccc3    		 Amitriptyline;
    3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine
    42439
    TP1
    ZINC000033508844    		 0 C12 H18 N4 O5 InChI=1S/C12H18N4O5/c1-8-
    5-16(12(21)14-11(8)20)6-9
    (17)15(4-3-13-2)7-10(18)1
    9/h5,13H,3-4,6-7H2,1-2H3,
    (H,18,19)(H,14,20,21);
    ZKSFEIQNOYBLHG-UHFFFAOYSA-N    		 O=C(N(CC(=O)O)CCNC)CN1C=C(C(=O)NC1=O)C;
    CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC)CC(=O)O;
    CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O    		 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
    42440
    TP2
    DB03818
    ZINC000005889105    		 4 C14 H20 N2 O3 S2 InChI=1S/C14H20N2O3S2/c1-
    11-4-6-12(7-5-11)21(18,19
    )16-9-2-3-13(16)14(17)15-
    8-10-20/h4-7,13,20H,2-3,8
    -10H2,1H3,(H,15,17)/t13-/
    m1/s1;
    NWUYDTGYTUQMDG-CYBMUJFWSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)N
    CCS; O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)C
    CC2; Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCC
    S; Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(
    =O)NCCS; Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]
    2C(=O)NCCS    		 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
    42441
    TP3
    CHEMBL325414
    DB04503
    ZINC000003870988    		 2 C17 H20 N2 O9 S InChI=1S/C17H20N2O9S/c20-
    14(21)8-7-12(16(23)24)18-
    15(22)10-3-5-11(6-4-10)29
    (27,28)19-9-1-2-13(19)17(
    25)26/h3-6,12-13H,1-2,7-9
    H2,(H,18,22)(H,20,21)(H,2
    3,24)(H,25,26)/t12-,13+/m
    0/s1;
    NDDOUBGQRWFVQM-QWHCGFSZSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(
    =O)(=O)[N@]2CCC[C@@H]2C(=O)O; OC(=O)CC[C
    H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[CH]2
    C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)c1ccc
    (cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=
    O; O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O
    )O)CCC(=O)O)cc1)CCC2; c1cc(ccc1C(=O)NC(C
    CC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)O    		 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE;
    SP-722
    42442
    TP4
    CHEMBL418875
    DB03558
    ZINC000003874330    		 2 C20 H25 N3 O10 S InChI=1S/C20H25N3O10S/c24
    -16(25)8-7-14(20(30)31)22
    -18(28)12-3-5-13(6-4-12)3
    4(32,33)23-11-1-2-15(23)1
    9(29)21-10-9-17(26)27/h3-
    6,14-15H,1-2,7-11H2,(H,21
    ,29)(H,22,28)(H,24,25)(H,
    26,27)(H,30,31)/t14-,15+/
    m0/s1;
    SRAHBOKVSSZEHQ-LSDHHAIUSA-N    		 O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC
    (C(=O)O)CCC(=O)O)cc1)CCC2; c1cc(ccc1C(=O
    )NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O
    )NCCC(=O)O; OC(=O)CCNC(=O)[CH]1CCCN1[S](
    =O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O
    )=O; OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O
    )c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O;
    c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S
    (=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O    		 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID;
    SP-876
    42443
    TP5
    ZINC000000161834    		 6 C5 H6 N2 S InChI=1S/C5H6N2S/c6-5(7)4
    -1-2-8-3-4/h1-3H,(H3,6,7);
    JKCKRNYECSTMLV-UHFFFAOYSA-N    		 [H]/N=C(\c1ccsc1)/N; [N@H]=C(N)c1ccsc1;
    [H]N=C(c1ccsc1)N; NC(=N)c1cscc1    		 THIOPHENE-3-CARBOXIMIDAMIDE
    42444
    TP6
    ZINC000036748846    		 10 C15 H25 N4 O11 P InChI=1S/C15H25N4O11P/c20
    -7-9(22)11(23)8(21)6-19-1
    2-10(13(24)17-14(25)16-12
    )18(15(19)26)4-2-1-3-5-30
    -31(27,28)29/h8-9,11,20-2
    3H,1-7H2,(H2,27,28,29)(H2
    ,16,17,24,25)/t8-,9-,11+/
    m1/s1;
    LVMWQWUPWMYMKX-KKZNHRDASA-N    		 C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@
    @H]([C@@H](CO)O)O)O)CCOP(=O)(O)O; OC[CH]
    (O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(
    O)=O)C2=C1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1
    )N(C(=O)N2CCCCCOP(=O)(O)O)CC(O)C(O)C(O)C
    O; C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(
    CO)O)O)O)CCOP(=O)(O)O; OC[C@@H](O)[C@@H]
    (O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C
    2=C1NC(=O)NC2=O    		 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE
    42445
    TP7
    ZINC000003869535    		 249 C11 H22 N O7 P S InChI=1S/C11H22NO7PS/c1-8
    (19-20(16,17)18)10(11(14)
    15)12-9(13)6-4-2-3-5-7-21
    /h8,10,21H,2-7H2,1H3,(H,1
    2,13)(H,14,15)(H2,16,17,1
    8)/t8-,10+/m1/s1;
    JBJSVEVEEGOEBZ-SCZZXKLOSA-N    		 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O
    )(O)O; CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(
    O)O; C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CC
    CCCCS)C(O)=O; C[CH](O[P](O)(O)=O)[CH](NC
    (=O)CCCCCCS)C(O)=O    		 Coenzyme B;
    7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
    42446
    TP8    		 2 C15 H21 N4 O12 P3 S InChI=1S/C15H23N4O12P3S/c
    1-9-13(4-6-30-34(27,28)31
    -33(24,25)26)35-15(12(20)
    3-5-29-32(21,22)23)19(9)8
    -11-7-17-10(2)18-14(11)16
    /h3,7,11,16H,4-6,8H2,1-2H
    3,(H5-,20,21,22,23,24,25,
    26,27,28)/p-2/b12-3-,16-1
    4+;
    IYJJFPCOWJABBY-AOCMNYQTSA-L    		 CC1=NC(=N)[C@@H](C[n+]2c(C)c(CCO[P]([O-]
    )(=O)O[P](O)([O-])=O)sc2\C(O)=C\CO[P](O)
    ([O-])=O)C=N1; [H]/N=C/1\[C@H](C=NC(=N1)
    C)C[n+]2c(c(sc2/C(=C/CO[P@](=O)(O)[O-])/
    O)CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])C;
    CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(
    =O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-
    ])=O)C=N1; [H]N=C1C(C=NC(=N1)C)C[n+]2c(c
    (sc2C(=CCOP(=O)(O)[O-])O)CCOP(=O)([O-])O
    P(=O)(O)[O-])C    		 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM;
    PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
    42447
    TP9    		 23 C11 H18 N4 O7 P2 S InChI=1S/C11H20N4O7P2S/c1
    -7(13-5-9-6-14-8(2)15-11(
    9)12)10(25)3-4-21-24(19,2
    0)22-23(16,17)18/h6,13,25
    H,3-5H2,1-2H3,(H,19,20)(H
    2,12,14,15)(H2,16,17,18)/
    p-2/b10-7-;
    WTQDUFKDQLXDPH-YFHOEESVSA-L    		 Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])
    O[P@@](=O)(O)[O-])\S)/C; CC(NCc1cnc(C)nc
    1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O;
    CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=
    O)O[P](O)([O-])=O; Cc1ncc(c(n1)N)CNC(=C(
    CCOP(=O)([O-])OP(=O)(O)[O-])S)C    		 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
    42448
    TPA    		 2 C9 H12 N InChI=1S/C9H11N/c10-9-6-8
    (9)7-4-2-1-3-5-7/h1-5,8-9
    H,6,10H2/p+1/t8-,9+/m1/s1;
    AELCINSCMGFISI-BDAKNGLRSA-O    		 c1ccc(cc1)C2CC2[NH3+]; [NH3+][CH]1C[CH]1
    c2ccccc2; c1ccc(cc1)[C@H]2C[C@@H]2[NH3+]
    ; c1cccc(c1)C2CC2[NH3+]; [NH3+][C@H]1C[C
    @@H]1c2ccccc2    		 TRANS-2-PHENYLCYCLOPROPYLAMINE
    42449
    TPB
    CHEMBL70663
    DB08639
    ZINC000000007761    		 1 C20 H19 N5 InChI=1S/C20H19N5/c1-13-1
    0-14(2)19(15(3)11-13)24-1
    8-8-9-22-20(25-18)23-17-6
    -4-16(12-21)5-7-17/h4-11H
    ,1-3H3,(H2,22,23,24,25);
    ILAYIAGXTHKHNT-UHFFFAOYSA-N    		 Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)
    c1; N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C
    )C)C; Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(c
    c3)C#N)C    		 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE
    42450
    TPC    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-20-19(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    MECRPJIAIGIPSF-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)CSP(=O)(O)O)O;
    C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CS
    P(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH]
    (O)[CH](CS[P](O)(O)=O)O2; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O
    2; O=P(O)(O)SCC2OC(N1C(=O)N=C(N)C=C1)CC2
    O    		 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID
    42451
    TPD
    DB02986
    ZINC000002047847    		 1 C9 H10 N2 O4 S4 InChI=1S/C9H10N2O4S4/c10-
    18(12,13)8-3-4-9(17-8)19(
    14,15)11-6-7-2-1-5-16-7/h
    1-5,11H,6H2,(H2,10,12,13);
    STOTVDLYLKWVJB-UHFFFAOYSA-N    		 c1cc(sc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N;
    N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)NCc2scc
    c2; O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2sccc2)
    N    		 N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE
    42452
    TPE
    ZINC000058655548    		 2 C18 H22 N2 O12 P2 InChI=1S/C18H22N2O12P2/c1
    -11-9-20(18(23)19-17(11)2
    2)16-8-14(29-12(2)21)15(3
    0-16)10-28-33(24,25)32-34
    (26,27)31-13-6-4-3-5-7-13
    /h3-7,9,14-16H,8,10H2,1-2
    H3,(H,24,25)(H,26,27)(H,1
    9,22,23)/t14-,15+,16+/m0/
    s1;
    FBXZTUIVKSOQAY-ARFHVFGLSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)OC
    (=O)C; CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(
    =O)O[P](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3
    =O; CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](
    O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=C(C)C(=O
    )NC3=O; O=P(O)(Oc1ccccc1)OP(=O)(O)OCC3OC
    (N2C(=O)NC(=O)C(=C2)C)CC3OC(=O)C; CC1=CN
    (C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O
    )Oc3ccccc3)OC(=O)C    		 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
    42453
    TPF
    CHEMBL106
    DB00196
    ZINC000000004009    		 28 C13 H12 F2 N6 O InChI=1S/C13H12F2N6O/c14-
    10-1-2-11(12(15)3-10)13(2
    2,4-20-8-16-6-18-20)5-21-
    9-17-7-19-21/h1-3,6-9,22H
    ,4-5H2;
    RFHAOTPXVQNOHP-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3; OC
    (Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F; c1cc(c
    (cc1F)F)C(Cn2cncn2)(Cn3cncn3)O    		 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
    FLUCONAZOLE;
    ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
    ELAZOR;
    TRIFLUCAN;
    BIOZOLENE
    42454
    TPG
    ZINC000263620922    		 1 C23 H35 N10 O18 P3 InChI=1S/C23H35N10O18P3/c
    1-30(2)23-27-17-11(19(39)
    29-23)31(3)7-33(17)21-15(
    37)13(35)9(49-21)5-47-53(
    42,43)51-54(44,45)50-52(4
    0,41)46-4-8-12(34)14(36)2
    0(48-8)32-6-25-10-16(32)2
    6-22(24)28-18(10)38/h6,8-
    9,12-15,20-21,34-37H,4-5,
    7H2,1-3H3,(H,40,41)(H,42,
    43)(H,44,45)(H,27,29,39)(
    H3,24,26,28,38)/t8-,9-,12
    -,13-,14-,15-,20-,21-/m1/
    s1;
    QBEUSSFUVVPDGT-NAGRZYTCSA-N    		 CN(C)C1=NC2=C(N(C)CN2[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([
    CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](
    O)[CH]3O)C(=O)N1; CN1CN(C2=C1C(=O)NC(=N2
    )N(C)C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O
    )O)O)O; CN(C)C1=NC2=C(N(C)CN2[C@@H]3O[C@
    H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O
    )OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C
    (=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1;
    CN1CN(C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O    		 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
    42455
    TPH
    DB07910    		 0 C9 H13 N O2 InChI=1/C9H13NO2/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    5,8-9,11-12H,6,10H2/t8-/m
    0/s1;
    IFTWVTAUEXLCHB-QMMMGPOBBQ    		 N[C@@H](Cc1ccccc1)C(O)O; c1ccc(cc1)CC(C(
    O)O)N; c1ccc(cc1)C[C@@H](C(O)O)N; N[CH](
    Cc1ccccc1)C(O)O; OC(O)C(N)Cc1ccccc1    		 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP
    42456
    TPI
    DB03714
    ZINC000002047328    		 1 C17 H17 F2 N2 O7 P InChI=1S/C17H17F2N2O7P/c1
    8-17(19,29(26,27)28)12-4-
    3-9-7-11(2-1-10(9)8-12)16
    (25)21-13(15(20)24)5-6-14
    (22)23/h1-4,7-8,13H,5-6H2
    ,(H2,20,24)(H,21,25)(H,22
    ,23)(H2,26,27,28)/t13-/m0
    /s1;
    OWWCIKSGGKYNHT-ZDUSSCGKSA-N    		 NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c
    1)C(F)(F)[P](O)(O)=O; c1cc(cc2c1cc(cc2)C
    (F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(
    =O)N; NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2c
    c(ccc2c1)C(F)(F)[P](O)(O)=O; O=C(N)C(NC(
    =O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CC
    C(=O)O; c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)
    O)C(=O)NC(CCC(=O)O)C(=O)N    		 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID
    42457
    TPJ    		 0 C9 H17 N O2 InChI=1S/C9H17NO2/c1-9(2,
    3)7-5-4-6(10-7)8(11)12/h6
    -7,10H,4-5H2,1-3H3,(H,11,
    12)/t6-,7+/m0/s1;
    ARIXRQYKVWBGSB-NKWVEPMBSA-N    		 CC(C)(C)[C@H]1CC[C@H](N1)C(O)=O; O=C(O)C
    1NC(C(C)(C)C)CC1; CC(C)(C)C1CCC(N1)C(=O)
    O; CC(C)(C)[C@H]1CC[C@H](N1)C(=O)O; CC(C
    )(C)[CH]1CC[CH](N1)C(O)=O    		 (5R)-5-tert-butyl-L-proline
    42458
    TPK    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c8-4-6(
    9)5-2-1-3-7-5/h5-9H,1-4H2
    /t5-,6-/m0/s1;
    ABWTVUOTCCJBBM-WDSKDSINSA-N    		 OC[CH](O)[CH]1CCCN1; C1CC(NC1)C(CO)O; OC
    [C@H](O)[C@@H]1CCCN1; C1C[C@H](NC1)[C@H]
    (CO)O; C(O)(CO)C1CCCN1    		 (1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
    42459
    TPL
    CHEMBL1222398
    DB04236
    ZINC000000403176    		 0 C11 H14 N2 O InChI=1S/C11H14N2O/c12-9(
    7-14)5-8-6-13-11-4-2-1-3-
    10(8)11/h1-4,6,9,13-14H,5
    ,7,12H2/t9-/m0/s1;
    UDQCRUSSQAXPJY-VIFPVBQESA-N    		 N[CH](CO)Cc1c[nH]c2ccccc12; N[C@H](CO)Cc
    1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2)C[C
    @@H](CO)N; OCC(N)Cc2c1ccccc1nc2; c1ccc2c
    (c1)c(c[nH]2)CC(CO)N    		 TRYPTOPHANOL;
    2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
    42460
    TPM    		 4 C12 H18 N3 InChI=1S/C12H17N3/c13-11-
    6-4-10(5-7-11)9-15-12-3-1
    -2-8-14-12/h4-7H,1-3,8-9,
    13H2,(H,14,15)/p+1;
    FWTCHDHYLQERRE-UHFFFAOYSA-O    		 c1cc(ccc1CNC2=[NH+]CCCC2)N; Nc1ccc(CNC2=
    [NH+]CCCC2)cc1; c1(ccc(N)cc1)CNC2=[NH+]C
    CCC2    		 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
    42461
    TPN    		 0 C11 H17 N4 O5 InChI=1S/C11H16N4O5/c1-7-
    4-15(11(20)13-10(7)19)5-8
    (16)14(3-2-12)6-9(17)18/h
    4H,2-3,5-6,12H2,1H3,(H,17
    ,18)(H,13,19,20)/p+1;
    NSCRQJLBPSKCNK-UHFFFAOYSA-O    		 CC1=CN(C(=O)NC1=O)CC(=O)N(CC[NH3+])CC(=O
    )O; O=C(N(CC(=O)O)CC[NH3+])CN1C=C(C(=O)N
    C1=O)C; CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)
    C(=O)NC1=O    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
    42462
    TPO
    ZINC000001532464    		 8 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3+/m1/s1;
    USRGIUJOYOXOQJ-GBXIJSLDSA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H
    ](O[P](O)(O)=O)[C@H](N)C(O)=O; O=P(O)(O)
    OC(C(N)C(=O)O)C; CC(C(C(=O)O)N)OP(=O)(O)
    O; C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O    		 PHOSPHOTHREONINE;
    PHOSPHONOTHREONINE
    42463
    TPP
    CHEMBL1236376
    ZINC000008215517    		 1578 C12 H19 N4 O7 P2 S InChI=1S/C12H18N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,7H,3-4,6H2,1-2H3,(H4-,13
    ,14,15,17,18,19,20,21)/p+
    1;
    AYEKOFBPNLCAJY-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(
    O)=O)c2C)c(N)n1; Cc1c(sc[n+]1Cc2cnc(nc2N
    )C)CCO[P@](=O)(O)OP(=O)(O)O; Cc1c(sc[n+]
    1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; Cc
    1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O
    )c2C)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc[n
    +](c1C)Cc2c(nc(nc2)C)N    		 THIAMINE DIPHOSPHATE
    42464
    TPQ
    DB04334    		 0 C9 H9 N O5 InChI=1S/C9H9NO5/c10-5(9(
    14)15)1-4-2-7(12)8(13)3-6
    (4)11/h2-3,5,13H,1,10H2,(
    H,14,15)/t5-/m0/s1;
    AGMJSPIGDFKRRO-YFKPBYRVSA-N    		 C1=C(C(=O)C=C(C1=O)O)C[C@@H](C(=O)O)N; N
    [CH](CC1=CC(=O)C(=CC1=O)O)C(O)=O; N[C@@H
    ](CC1=CC(=O)C(=CC1=O)O)C(O)=O; C1=C(C(=O
    )C=C(C1=O)O)CC(C(=O)O)N; O=C1C(=CC(=O)C(
    O)=C1)CC(C(=O)O)N    		 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE;
    5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE;
    2,4,5-TRIHYDROXYPHENYLALANINE QUINONE;
    TOPA QUINONE
    42465
    TPR
    CHEMBL334226
    DB02752
    ZINC000000063280    		 2 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-9-
    4-6-10(7-5-9)18(16,17)13-
    8-2-3-11(13)12(14)15/h4-7
    ,11H,2-3,8H2,1H3,(H,14,15
    )/t11-/m1/s1;
    CGPHGPCHVUSFFA-LLVKDONJSA-N    		 O=C(O)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2; Cc1
    ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O; Cc1
    ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O; Cc1ccc(c
    c1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O; Cc1cc
    c(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O    		 TOSYL-D-PROLINE
    42466
    TPS
    CHEMBL1236378
    ZINC000001532839    		 29 C12 H18 N4 O4 P S InChI=1S/C12H17N4O4PS/c1-
    8-11(3-4-20-21(17,18)19)2
    2-7-16(8)6-10-5-14-9(2)15
    -12(10)13/h5,7H,3-4,6H2,1
    -2H3,(H3-,13,14,15,17,18,
    19)/p+1;
    HZSAJDVWZRBGIF-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)
    n1; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O
    )O; O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2
    )C)N    		 THIAMIN PHOSPHATE
    42467
    TPT
    DB01912    		 13 C15 H11 Cl N3 Pt InChI=1S/C15H11N3.ClH.Pt/
    c1-3-10-16-12(6-1)14-8-5-
    9-15(18-14)13-7-2-4-11-17
    -13;;/h1-11H;1H;/q;;+2/p-
    1;
    XTQMQLRZXBEQCS-UHFFFAOYSA-M    		 C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Pt+]2([N]
    5=C4C=CC=C5)Cl; Cl[Pt+]|1|2|n3ccccc3c4cc
    cc(n|14)c5ccccn|25; Cl[Pt+]35n1ccccc1c4c
    ccc(c2ccccn23)n45    		 2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
    42468
    TPU
    ZINC000035299603    		 24 C11 H18 N6 O7 P2 InChI=1S/C11H18N6O7P2/c1-
    7-10(3-4-23-26(21,22)24-2
    5(18,19)20)15-16-17(7)6-9
    -5-13-8(2)14-11(9)12/h5H,
    3-4,6H2,1-2H3,(H,21,22)(H
    2,12,13,14)(H2,18,19,20);
    WHMXQEYVWLIXHH-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N
    )C)O; Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)
    (O)OP(=O)(O)O; Cc1c(nnn1Cc2cnc(nc2N)C)CC
    OP(=O)(O)OP(=O)(O)O; Cc1ncc(Cn2nnc(CCO[P
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1    		 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
    42469
    TPV
    CHEMBL222559
    DB00932
    ZINC000100016058    		 22 C31 H33 F3 N2 O5 S InChI=1S/C31H33F3N2O5S/c1
    -3-16-30(17-15-21-9-6-5-7
    -10-21)19-26(37)28(29(38)
    41-30)25(4-2)22-11-8-12-2
    4(18-22)36-42(39,40)27-14
    -13-23(20-35-27)31(32,33)
    34/h5-14,18,20,25,36-37H,
    3-4,15-17,19H2,1-2H3/t25-
    ,30-/m1/s1;
    SUJUHGSWHZTSEU-FYBSXPHGSA-N    		 CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cc
    cc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=
    O)O1)O; CCCC1(CC(=C(C(=O)O1)C(CC)c2cccc(
    c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4cc
    ccc4; CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2
    cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)C
    Cc4ccccc4; CCC[C]1(CCc2ccccc2)CC(=C([CH]
    (CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)
    F)c3)C(=O)O1)O; FC(F)(F)c1ccc(nc1)S(=O)(
    =O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CC
    c4ccccc4)CC    		 N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE;
    TIPRANAVIR
    42470
    TPW
    CHEMBL1236381
    ZINC000038653211    		 63 C13 H19 N3 O7 P2 S InChI=1S/C13H19N3O7P2S/c1
    -8-11(5-10-6-15-9(2)16-13
    (10)14)7-26-12(8)3-4-22-2
    5(20,21)23-24(17,18)19/h6
    -7H,3-5H2,1-2H3,(H,20,21)
    (H2,14,15,16)(H2,17,18,19
    );
    IOGGWTLVIZLGGZ-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(n
    c2)C)N; Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](
    O)(O)=O)c2C)c(N)n1; Cc1ncc(Cc2csc(CCO[P@
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cs
    c1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C; C
    c1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc
    (nc2N)C    		 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
    3-DEAZA-THDP
    42471
    TPX
    DB08640
    ZINC000003870379    		 3 C14 H19 N O5 S InChI=1S/C14H19NO5S/c1-3-
    11(9-16)13(14(17)18)8-15-
    21(19,20)12-6-4-10(2)5-7-
    12/h4-7,9,11,13,15H,3,8H2
    ,1-2H3,(H,17,18)/t11-,13-
    /m1/s1;
    IDDWUPNJUMHKFQ-DGCLKSJQSA-N    		 CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O;
    CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C
    )cc1)C(O)=O; CC[C@H](C=O)[C@@H](CNS(=O)(
    =O)c1ccc(cc1)C)C(=O)O; CC[CH](C=O)[CH](C
    N[S](=O)(=O)c1ccc(C)cc1)C(O)=O; O=S(=O)(
    c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC    		 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
    42472
    TPY
    DB08641
    ZINC000003870383    		 3 C13 H16 N2 O7 S InChI=1S/C13H16N2O7S/c1-2
    -9(8-16)12(13(17)18)7-14-
    23(21,22)11-5-3-10(4-6-11
    )15(19)20/h3-6,8-9,12,14H
    ,2,7H2,1H3,(H,17,18)/t9-,
    12-/m1/s1;
    JPQYVEFTAZEPOD-BXKDBHETSA-N    		 CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)
    [N+](=O)[O-])C(=O)O; CCC(C=O)C(CNS(=O)(=
    O)c1ccc(cc1)[N+](=O)[O-])C(=O)O; CC[C@H]
    (C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+](
    [O-])=O)C(O)=O; CC[CH](C=O)[CH](CN[S](=O
    )(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O; O=S(
    =O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])
    =O)cc1    		 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
    42473
    TPZ
    ZINC000058633677    		 6 C9 H18 N O7 P S InChI=1S/C9H18NO7PS/c1-6(
    17-18(14,15)16)8(9(12)13)
    10-7(11)4-2-3-5-19/h6,8,1
    9H,2-5H2,1H3,(H,10,11)(H,
    12,13)(H2,14,15,16)/t6-,8
    +/m1/s1;
    PXLGZPNRHROFQI-SVRRBLITSA-N    		 CC(C(C(=O)O)NC(=O)CCCCS)OP(=O)(O)O; C[CH
    ](O[P](O)(O)=O)[CH](NC(=O)CCCCS)C(O)=O;
    C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCS)C
    (O)=O; O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCCC
    S; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCS)OP(=
    O)(O)O    		 O-phosphono-N-(5-sulfanylpentanoyl)-L-threonine
    42474
    TQ0    		 2 C16 H16 N O5 InChI=1S/C16H15NO5/c1-9-4
    -5-12(10(2)6-9)15(18)11-7
    -13(17(20)21)16(19)14(8-1
    1)22-3/h4-8H,1-3H3,(H-,18
    ,19,20,21)/p+1;
    DDLHFEDFRNYHQX-UHFFFAOYSA-O    		 Cc1ccc(c(c1)C)C(=O)c2cc(c(c(c2)OC)O)[N+]
    (=O)O; COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc
    c(C)cc2C    		 (2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
    42475
    TQ1
    CHEMBL2012881
    ZINC000084602631    		 1 C15 H12 N4 O2 InChI=1S/C15H12N4O2/c20-8
    -10-7-14-17-18-15(21)19(1
    4)13-6-9(3-4-11(10)13)12-
    2-1-5-16-12/h1-7,16,20H,8
    H2,(H,18,21);
    FEKDFTQZRBQDGS-UHFFFAOYSA-N    		 c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3C
    O; O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c
    4; OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]cc
    c4    		 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
    42476
    TQ2
    CHEMBL5277931
    ZINC000095921140    		 1 C24 H27 N O3 InChI=1S/C24H27NO3/c1-14-
    11-12-17(13-15(14)2)21-18
    -9-7-8-10-19(18)25-16(3)2
    0(21)22(23(26)27)28-24(4,
    5)6/h7-13,22H,1-6H3,(H,26
    ,27)/t22-/m0/s1;
    HGSMBBVZYWHGQB-QFIPXVFZSA-N    		 O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc
    (c(c3)C)C; Cc1ccc(cc1C)c2c3ccccc3nc(C)c2
    [C@H](OC(C)(C)C)C(O)=O; Cc1ccc(cc1C)c2c3
    ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C; Cc1ccc(
    cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(
    C)C)C; Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH]
    (OC(C)(C)C)C(O)=O    		 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
    42477
    TQ3
    CHEMBL100239
    DB04163
    ZINC000005974663    		 2 C14 H12 N4 S InChI=1S/C14H12N4S/c15-13
    -12-10(17-14(16)18-13)7-4
    -8-11(12)19-9-5-2-1-3-6-9
    /h1-8H,(H4,15,16,17,18);
    BUFDQCGCADQQQY-UHFFFAOYSA-N    		 c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N; Nc1nc(N
    )c2c(Sc3ccccc3)cccc2n1; n3c2c(c(Sc1ccccc
    1)ccc2)c(nc3N)N    		 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
    42478
    TQ4
    CHEMBL83547
    DB04306
    ZINC000000172633    		 2 C15 H14 N4 S InChI=1S/C15H14N4S/c1-9-5
    -7-10(8-6-9)20-12-4-2-3-1
    1-13(12)14(16)19-15(17)18
    -11/h2-8H,1H3,(H4,16,17,1
    8,19);
    UOJFGEAPSYQDIP-UHFFFAOYSA-N    		 Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1; n3c2c(
    c(Sc1ccc(cc1)C)ccc2)c(nc3N)N; Cc1ccc(cc1
    )Sc2cccc3c2c(nc(n3)N)N    		 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
    42479
    TQ5
    CHEMBL329985
    DB01958
    ZINC000008657832    		 2 C18 H20 N4 S InChI=1S/C18H20N4S/c1-18(
    2,3)11-7-9-12(10-8-11)23-
    14-6-4-5-13-15(14)16(19)2
    2-17(20)21-13/h4-10H,1-3H
    3,(H4,19,20,21,22);
    MNYDVPDMLAJJPB-UHFFFAOYSA-N    		 n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)
    N; CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N
    )N; CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)
    cc1    		 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
    42480
    TQ6
    CHEMBL328827
    DB02001
    ZINC000008642910    		 2 C18 H19 N5 O S InChI=1S/C18H19N5OS/c19-1
    7-16-14(21-18(20)22-17)2-
    1-3-15(16)25-13-6-4-12(5-
    7-13)23-8-10-24-11-9-23/h
    1-7H,8-11H2,(H4,19,20,21,
    22);
    CZLWCJRHDBTCGQ-UHFFFAOYSA-N    		 c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)
    N)N; Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)ccc
    c2n1; n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC
    2)cc3    		 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
    42481
    TQ7
    ZINC000036751284    		 1 C19 H16 Br N O S InChI=1S/C19H16BrNOS/c1-2
    1(19(22)16-12-13-17(20)23
    -16)18(14-8-4-2-5-9-14)15
    -10-6-3-7-11-15/h2-13,18H
    ,1H3;
    WORZHUYQQIIZTA-UHFFFAOYSA-N    		 CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3;
    c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)
    c3; CN(C(c1ccccc1)c2ccccc2)C(=O)c3ccc(s3
    )Br    		 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
    42482
    TQ8
    CHEMBL60718
    ZINC000000901254    		 11 C17 H18 Cl N O3 S InChI=1S/C17H18ClNO3S/c1-
    13-7-9-15(10-8-13)23(21,2
    2)19-16(17(20)12-18)11-14
    -5-3-2-4-6-14/h2-10,16,19
    H,11-12H2,1H3/t16-/m0/s1;
    MQUQNUAYKLCRME-INIZCTEOSA-N    		 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(
    =O)CCl; Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2
    )C(=O)CCl; Cc1ccc(cc1)[S](=O)(=O)N[CH](C
    c2ccccc2)C(=O)CCl; Cc1ccc(cc1)[S](=O)(=O
    )N[C@@H](Cc2ccccc2)C(=O)CCl    		 N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide;
    CAS329306
    42483
    TQ9
    ZINC000001769321    		 1 C5 H7 Cl O3 InChI=1S/C5H7ClO3/c6-3-4(
    7)1-2-5(8)9/h1-3H2,(H,8,9
    );
    NDODXPYZKSROJQ-UHFFFAOYSA-N    		 C(CC(=O)O)C(=O)CCl; OC(=O)CCC(=O)CCl 5-CHLORO-4-OXOPENTANOIC ACID
    42484
    TQA    		 1 C33 H28 N6 O3 S InChI=1S/C33H28N6O3S/c1-2
    0(40)35-28-17-22(14-15-34
    -28)30-29(37-33(38-30)43-
    2)21-10-7-11-25(16-21)36-
    31(41)26-12-5-3-8-23(26)1
    8-39-19-24-9-4-6-13-27(24
    )32(39)42/h3-17H,18-19H2,
    1-2H3,(H,36,41)(H,37,38)(
    H,34,35,40);
    MYCFQBCOJLOXJZ-UHFFFAOYSA-N    		 CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(
    NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3; CC(=O
    )Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC
    (=O)c4ccccc4CN5Cc6ccccc6C5=O; c6cc5C(=O)
    N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccn
    c(c3)NC(C)=O)=O)Cc5cc6    		 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
    42485
    TQB
    CHEMBL5090022    		 1 C16 H14 Cl N3 O InChI=1S/C16H14ClN3O/c1-1
    9(2)15-13-9-8-11(17)10-14
    (13)20(16(21)18-15)12-6-4
    -3-5-7-12/h3-10H,1-2H3;
    JMLJEYLWRAPHBL-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13;
    CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3ccccc3    		 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
    42486
    TQC
    ZINC000225596080    		 7 C10 H12 N4 O InChI=1S/C10H12N4O/c1-14-
    6-5-11-9(14)8-12-10(15-13
    -8)7-3-2-4-7/h5-7H,2-4H2,
    1H3;
    OPUWQKONOBGDBJ-UHFFFAOYSA-N    		 Cn1ccnc1c2noc(n2)C3CCC3; Cn1ccnc1c1nc(on
    1)C1CCC1; Cn1ccnc1c2nc(on2)C3CCC3    		 (3M)-5-cyclobutyl-3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole
    42487
    TQD
    DB08642
    ZINC000038377675    		 2 C19 H29 N5 O3 InChI=1S/C19H29N5O3/c1-24
    (12-8-15(25-2)17(27-4)16(
    9-12)26-3)10-11-5-6-14-13
    (7-11)18(20)23-19(21)22-1
    4/h8-9,11,19,22H,5-7,10,2
    1H2,1-4H3,(H2,20,23)/t11-
    ,19+/m0/s1;
    JJWPLCQODKLEHY-JEOXALJRSA-N    		 COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(
    =N[CH](N)N3)N; CN(CC1CCC2=C(C1)C(=N[C@@H
    ](N2)N)N)c3cc(c(c(c3)OC)OC)OC; COc1cc(cc
    (OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](
    N)N3)N; CN(CC1CCC2=C(C1)C(=NC(N2)N)N)c3c
    c(c(c(c3)OC)OC)OC    		 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
    42488
    TQE
    CHEMBL5078947    		 1 C7 H12 N4 O2 InChI=1S/C7H12N4O2/c1-4-1
    3-7-9-5(11(2)3)8-6(12)10-
    7/h4H2,1-3H3,(H,8,9,10,12
    );
    GWBDQYGLNMYNTP-UHFFFAOYSA-N    		 CCOC1=NC(=NC(=O)N1)N(C)C 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one
    42489
    TQF    		 2 C29 H30 N2 O3 InChI=1S/C29H30N2O3/c1-2-
    30-18-25(19-30)34-24-11-8
    -20(9-12-24)27-26-13-10-2
    3(32)16-22(26)17-29(14-15
    -29)31(27)28(33)21-6-4-3-
    5-7-21/h3-13,16,25,27,32H
    ,2,14-15,17-19H2,1H3/t27-
    /m1/s1;
    KYSPUCBQKNTERK-HHHXNRCGSA-N    		 CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4cccc
    c4)C5(CC5)Cc6cc(O)ccc36; CCN1CC(C1)Oc1cc
    c(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1cccc
    c1; CCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc
    4CC5(N3C(=O)c6ccccc6)CC5)O; CCN1CC(C1)Oc
    2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)
    CC5)O; CCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36    		 [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    42490
    TQG    		 2 C14 H15 N O8 InChI=1S/C14H15NO8/c16-11
    (15-10(14(21)22)4-5-12(17
    )18)7-23-9-3-1-2-8(6-9)13
    (19)20/h1-3,6,10H,4-5,7H2
    ,(H,15,16)(H,17,18)(H,19,
    20)(H,21,22)/t10-/m0/s1;
    ZYEJDCAIACBLPZ-JTQLQIEISA-N    		 c1cc(cc(c1)OCC(=O)NC(CCC(=O)O)C(=O)O)C(=
    O)O; OC(=O)CC[C@H](NC(=O)COc1cccc(c1)C(O
    )=O)C(O)=O; OC(=O)CC[CH](NC(=O)COc1cccc(
    c1)C(O)=O)C(O)=O; O=C(O)CCC(C(O)=O)NC(CO
    c1cccc(c1)C(O)=O)=O; c1cc(cc(c1)OCC(=O)N
    [C@@H](CCC(=O)O)C(=O)O)C(=O)O    		 N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid
    42491
    TQH
    ZINC000009667676    		 8 C12 H12 N4 O S InChI=1S/C12H12N4OS/c1-8-
    4-5-9(17-8)7-13-12-14-11(
    15-16-12)10-3-2-6-18-10/h
    2-6H,7H2,1H3,(H2,13,14,15
    ,16);
    BXCLKGCUMNDSFV-UHFFFAOYSA-N    		 Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3; Cc1oc(C
    Nc2[nH]c(nn2)c3sccc3)cc1    		 ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine
    42492
    TQI
    CHEMBL1738910
    ZINC000002646182    		 1 C18 H14 Cl F3 N2 O4 S InChI=1S/C18H14ClF3N2O4S/
    c19-14-6-5-11(8-13(14)18(
    20,21)22)29(27,28)24-16(1
    7(25)26)7-10-9-23-15-4-2-
    1-3-12(10)15/h1-6,8-9,16,
    23-24H,7H2,(H,25,26)/t16-
    /m0/s1;
    YOZOZANENKPWEP-INIZCTEOSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)
    c3ccc(c(c3)C(F)(F)F)Cl; OC(=O)[C@H](Cc1c
    [nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)
    C(F)(F)F; OC(=O)[CH](Cc1c[nH]c2ccccc12)N
    [S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F; c1ccc
    2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NS(=O)(=O)
    c3ccc(c(c3)C(F)(F)F)Cl    		 N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN
    42493
    TQJ
    CHEMBL1738911
    ZINC000038456860    		 1 C19 H25 Br N6 O4 S InChI=1S/C19H25BrN6O4S/c2
    0-16-5-6-19(23-13-16)24-9
    -11-25(12-10-24)31(29,30)
    14-17(26(28)15-27)3-1-4-1
    8-21-7-2-8-22-18/h2,5-8,1
    3,15,17,28H,1,3-4,9-12,14
    H2/t17-/m0/s1;
    KOKUKBSLFSEGAT-KRWDZBQOSA-N    		 ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2
    CCN(CC2)c3ccc(Br)cn3; ON(C=O)[CH](CCCc1n
    cccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
    ; c1cnc(nc1)CCCC(CS(=O)(=O)N2CCN(CC2)c3c
    cc(cn3)Br)N(C=O)O; c1cnc(nc1)CCC[C@@H](C
    S(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O    		 N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE
    42494
    TQK    		 1 C17 H14 N2 O InChI=1S/C17H14N2O/c1-13-
    11-16(8-7-15(13)12-20)19-
    10-9-18-17(19)14-5-3-2-4-
    6-14/h2-12H,1H3;
    JLZNBKMFWOJNBX-UHFFFAOYSA-N    		 Cc1cc(ccc1C=O)n2ccnc2c3ccccc3 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
    42495
    TQL
    ZINC000100756604    		 1 C12 H10 N2 O3 InChI=1S/C12H10N2O3/c15-9
    -3-4-10(11(16)6-9)12(14-1
    7)8-2-1-5-13-7-8/h1-7,15-
    17H/b14-12+;
    HZURBZXRYDMRDT-WYMLVPIESA-N    		 c1cc(cnc1)C(=NO)c2ccc(cc2O)O; ON=C(c1ccc
    nc1)c2ccc(O)cc2O; O\N=C(/c1cccnc1)c2ccc(
    O)cc2O; c1cc(cnc1)/C(=N\O)/c2ccc(cc2O)O    		 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
    42496
    TQM    		 1 C22 H13 F O3 S InChI=1S/C22H13FO3S/c23-1
    6-4-1-3-14(11-16)15-6-8-2
    0-18(12-15)19(13-22(24)25
    )21(26-20)9-7-17-5-2-10-2
    7-17/h1-6,8,10-12H,13H2,(
    H,24,25);
    UCTKHHLIAARERD-UHFFFAOYSA-N    		 c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc
    (c4)F; c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#
    Cc4cccs4)CC(=O)O; OC(=O)Cc1c(oc2ccc(cc12
    )c3cccc(F)c3)C#Cc4sccc4    		 {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
    42497
    TQN    		 26 C110 H208 N2 O26 P2 InChI=1S/C110H208N2O26P2/
    c1-8-15-22-29-36-43-45-46
    -48-55-62-68-75-82-98(117
    )130-91(78-71-64-57-50-39
    -32-25-18-11-4)85-96(115)
    111-103-107(135-101(120)8
    4-90(114)77-70-63-56-49-3
    8-31-24-17-10-3)105(122)9
    5(134-110(103)138-140(126
    ,127)128)89-129-109-104(1
    12-97(116)86-92(79-72-65-
    58-51-40-33-26-19-12-5)13
    1-99(118)81-74-67-60-53-4
    2-35-28-21-14-7)108(106(9
    4(88-113)133-109)137-139(
    123,124)125)136-102(121)8
    7-93(80-73-66-59-52-41-34
    -27-20-13-6)132-100(119)8
    3-76-69-61-54-47-44-37-30
    -23-16-9-2/h90-95,103-110
    ,113-114,122H,8-89H2,1-7H
    3,(H,111,115)(H,112,116)(
    H2,123,124,125)(H2,126,12
    7,128)/t90-,91-,92-,93-,9
    4-,95-,103-,104-,105-,106
    -,107-,108-,109-,110-/m1/
    s1;
    VOXDTCSXQHOYKC-XGEOUJBZSA-N    		 CCCCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC
    (=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](CO)[CH
    ](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCC
    CCC)OC(=O)CCCCCCCCCCCCC)[CH]2NC(=O)C[CH]
    (CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](O)[C
    H]1OC(=O)C[CH](O)CCCCCCCCCCC)O[P](O)(O)=
    O; CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCC
    C)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C
    @H](CO)[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C
    [C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[
    C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCC
    CCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)
    CCCCCCCCCCC)O[P](O)(O)=O; CCCCCCCCCCCCCC
    CC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[
    C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(
    =O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)
    CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)
    OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC
    CCC)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C
    (C(C(O2)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCC
    CC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCC
    CCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CC(CCCCCCC
    CCCC)O    		 [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate
    42498
    TQO    		 1 C20 H28 O4 InChI=1S/C20H28O4/c1-19(2
    )13-23-20(24-14-19)9-8-16
    (11-18(21)22)17(12-20)10-
    15-6-4-3-5-7-15/h3-7,16-1
    7H,8-14H2,1-2H3,(H,21,22)
    /t16-,17+/m0/s1;
    ZWXRAJFDAGPZAI-DLBZAZTESA-N    		 CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccc
    cc3)C2)OC1; CC1(COC2(CC[C@H]([C@@H](C2)C
    c3ccccc3)CC(=O)O)OC1)C; O=C(O)CC1CCC2(CC
    1Cc1ccccc1)OCC(C)(C)CO2; CC1(C)COC2(CC[C
    H](CC(O)=O)[CH](Cc3ccccc3)C2)OC1; CC1(CO
    C2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C    		 [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
    42499
    TQP
    ZINC000098209462    		 21 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)18(20(31)12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20-,21-
    ,23-/m1/s1;
    UJDWKFAFGYHSFM-HMSDFHDVSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=
    O)NC4=O)C)O)C)O)O; C[CH]1O[CH](O[P](O)(=
    O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(
    C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)nc
    c4CO[P](O)(O)=O)[CH]1O; Cc1c(c(c(cn1)COP
    (=O)(O)O)\C=N\[C@H]2[C@@H]([C@H](O[C@@H]
    ([C@@H]2O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O
    )C)O)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](N=Cc4c(O)c(C)
    ncc4CO[P](O)(O)=O)[C@@H]1O; O=P(OC2OC(C(
    O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C
    )(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)C
    C4O    		 (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    42500
    TQQ    		 0 C11 H11 N3 O3 InChI=1S/C11H11N3O3/c12-7
    -2-1-6-5(3-8(13)11(16)17)
    4-14-9(6)10(7)15/h1-2,4,8
    ,12,14H,3,13H2,(H,16,17)/
    b12-7-/t8-/m0/s1;
    OLHQENDZXBLIDH-VQLBTBKJSA-N    		 N[CH](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O;
    N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)
    =O; O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc
    2; [H]N=C1C=Cc2c(c[nH]c2C1=O)CC(C(=O)O)N
    ; [H]/N=C\1/C=Cc2c(c[nH]c2C1=O)C[C@@H](C
    (=O)O)N    		 (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID;
    3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE
    42501
    TQR
    ZINC000080852382    		 1 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c10-5
    -1-2-12(9(16)11-5)8-7(15)
    6(14)4(3-13)17-8/h1-2,4,6
    -8,13-15H,3H2,(H2,10,11,1
    6)/t4-,6-,7-,8-/m1/s1;
    GAKJJSAXUFZQTL-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](S2)CO)O)O; C1=CN(C(=O)N=C1N)C2C(C(C(S
    2)CO)O)O; NC1=NC(=O)N(C=C1)[CH]2S[CH](CO
    )[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2
    S[C@H](CO)[C@@H](O)[C@H]2O    		 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
    42502
    TQS    		 1 C12 H17 N3 O2 InChI=1S/C12H17N3O2/c1-6-
    9-10(17-14-6)8-3-7-4-13-5
    -12(7,11(9)16)15(8)2/h7-8
    ,11,13,16H,3-5H2,1-2H3/t7
    -,8+,11+,12-/m0/s1;
    ORUIQGBPSJFGIC-MDSNHJATSA-N    		 N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C; Cc1c2
    c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C
    ; Cc1c2c(on1)C3CC4CNCC4(C2O)N3C; CN1[C@@
    H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24;
    CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24    		 (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
    42503
    TQT
    DB02559
    ZINC000053683846    		 2 C17 H33 N5 InChI=1S/C17H33N5/c18-16-
    13-9-11(5-6-14(13)20-17(1
    9)21-16)10-22-8-7-12-3-1-
    2-4-15(12)22/h11-17,20-21
    H,1-10,18-19H2/t11-,12+,1
    3+,14-,15-,16+,17+/m0/s1;
    HDQIGGQUKAQTGU-SZTTVXCBSA-N    		 C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N;
    N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2
    N1)CN3CC[C@H]4CCCC[C@H]34; C1CCC2C(C1)CC
    N2C[C@H]3CCC4C(C3)C(NC(N4)N)N; N[CH]1N[C
    H](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC
    [CH]34; NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3C
    C4    		 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
    42504
    TQU
    CHEMBL3818493
    ZINC000095921350    		 1 C11 H9 N5 InChI=1S/C11H9N5/c12-8-1-
    2-10-9(5-8)11(3-4-14-10)1
    6-7-13-6-15-16/h1-7H,12H2;
    GXRXDACPFFYIDQ-UHFFFAOYSA-N    		 c1cc2c(cc1N)c(ccn2)n3cncn3; n1ccc(c2cc(N
    )ccc12)n3ncnc3; Nc1ccc2nccc(n3cncn3)c2c1    		 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
    42505
    TQV
    ZINC000098209463    		 4 C14 H15 O5 P InChI=1S/C14H15O5P/c1-11-
    6-2-5-9-14(11)19-20(16,17
    )18-10-12-7-3-4-8-13(12)1
    5/h2-9,15H,10H2,1H3,(H,16
    ,17);
    IZFXZRKTLPZKSA-UHFFFAOYSA-N    		 Cc1ccccc1OP(=O)(O)OCc2ccccc2O; Cc1ccccc1
    O[P](O)(=O)OCc2ccccc2O; O=P(O)(Oc1ccccc1
    C)OCc2ccccc2O    		 O-CRESYL-SALIGENIN PHOSPHATE
    42506
    TQW    		 1 C17 H17 N O4 S InChI=1S/C17H17NO4S/c1-22
    -15-6-9-17-14(11-15)3-2-1
    0-18(17)23(20,21)16-7-4-1
    3(12-19)5-8-16/h4-9,11-12
    H,2-3,10H2,1H3;
    JWWDOSUXWBDNPH-UHFFFAOYSA-N    		 COc1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)C=O
    ; COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O
    )cc3    		 4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
    42507
    TQX
    CHEMBL2180481
    ZINC000095575709    		 1 C26 H28 F N O4 InChI=1S/C26H28FNO4/c1-14
    -16-10-8-12-31-23(16)19(2
    7)13-18(14)22-17-9-6-7-11
    -20(17)28-15(2)21(22)24(2
    5(29)30)32-26(3,4)5/h6-7,
    9,11,13,24H,8,10,12H2,1-5
    H3,(H,29,30)/t24-/m0/s1;
    FPVPQIOUSAJQDM-DEOSSOPVSA-N    		 Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H]
    (OC(C)(C)C)C(O)=O; Cc1nc2ccccc2c(c3cc(F)
    c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1
    c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O
    )OC(C)(C)C)C; Cc1c(cc(c2c1CCCO2)F)c3c4cc
    ccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C; O=C(
    O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2
    OCCCc2c3C)C    		 (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
    42508
    TQY    		 6 C14 H26 O7 InChI=1S/C14H26O7/c1-2-3-
    4-5-6-7-10(15)20-8-9-11(1
    6)12(17)13(18)14(19)21-9/
    h9,11-14,16-19H,2-8H2,1H3
    /t9-,11-,12+,13-,14+/m1/s
    1;
    ZLDMSVMGGVMZGO-LPUQOGTASA-N    		 CCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O
    )[CH]1O; CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C
    @H](O)[C@@H](O)[C@@H]1O; CCCCCCCC(=O)OCC
    1C(C(C(C(O1)O)O)O)O; C(=O)(CCCCCCC)OCC1C
    (C(C(C(O1)O)O)O)O; CCCCCCCC(=O)OC[C@@H]1
    [C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O    		 6-O-octanoyl-alpha-D-glucopyranose
    42509
    TQZ    		 0 C3 H7 N O2 S5 InChI=1S/C3H7NO2S5/c4-2(3
    (5)6)1-8-10-11-9-7/h2,7H,
    1,4H2,(H,5,6)/t2-/m0/s1;
    CEIOEWJDORMPCY-REOHCLBHSA-N    		 C(C(C(=O)O)N)SSSSS; N[CH](CSSSSS)C(O)=O;
    C([C@@H](C(=O)O)N)SSSSS; N[C@@H](CSSSSS
    )C(O)=O; O=C(O)C(N)CSSSSS    		 2-AMINO-3-PENTASULFANYLPROPAN-1-OL
    42510
    TR0
    ZINC000095921111    		 4 C24 H25 N3 O4 InChI=1S/C24H25N3O4/c1-16
    -11-21(31-26-16)13-23(29)
    27-15-20(28)12-22(27)24(3
    0)25-14-17-7-9-19(10-8-17
    )18-5-3-2-4-6-18/h2-11,20
    ,22,28H,12-15H2,1H3,(H,25
    ,30)/t20-,22+/m1/s1;
    NRELVQVYPBFBDC-IRLDBZIGSA-N    		 Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NC
    c3ccc(cc3)c4ccccc4)O; Cc1cc(CC(=O)N2C[CH
    ](O)C[CH]2C(=O)NCc3ccc(cc3)c4ccccc4)on1;
    O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)
    C3)Cc4onc(c4)C; Cc1cc(CC(=O)N2C[C@H](O)C
    [C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)on1; Cc1
    cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4
    ccccc4)O    		 (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
    42511
    TR1
    DB08643
    ZINC000053683264    		 3 C24 H31 N3 O4 S InChI=1S/C24H31N3O4S/c1-1
    6(2)22(24(30)31-3)27-21(2
    8)14-26-23(29)20(15-32)25
    -13-17-9-11-19(12-10-17)1
    8-7-5-4-6-8-18/h4-12,16,2
    0,22,25,32H,13-15H2,1-3H3
    ,(H,26,29)(H,27,28)/t20-,
    22-/m0/s1;
    QFAWBPLETHINFK-UNMCSNQZSA-N    		 O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2cc
    ccc2)CS)C(C)C; CC(C)C(C(=O)OC)NC(=O)CNC(
    =O)C(CS)NCc1ccc(cc1)c2ccccc2; CC(C)[C@@H
    ](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(
    cc1)c2ccccc2; COC(=O)[CH](NC(=O)CNC(=O)[
    CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C; COC(=
    O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(c
    c1)c2ccccc2)C(C)C    		 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
    42512
    TR2
    ZINC000011524832    		 1 C7 H5 N O S InChI=1S/C7H5NOS/c9-6-1-3
    -8-5-2-4-10-7(5)6/h1-4H,(
    H,8,9);
    AACVULYSNJAKEQ-UHFFFAOYSA-N    		 c1cnc2ccsc2c1O; Oc1ccnc2ccsc12; n1ccc(O)
    c2sccc12    		 thieno[3,2-b]pyridin-7-ol
    42513
    TR3
    CHEMBL1236391
    ZINC000058638372    		 2 C20 H22 N4 O S InChI=1S/C20H22N4OS/c1-26
    -20-17-8-7-15(22-19(25)14
    -9-11-21-12-10-14)13-18(1
    7)24(23-20)16-5-3-2-4-6-1
    6/h2-8,13-14,21H,9-12H2,1
    H3,(H,22,25);
    DHDKYDLNUPJXFQ-UHFFFAOYSA-N    		 CSc1c2ccc(cc2n(n1)c3ccccc3)NC(=O)C4CCNCC
    4; O=C(Nc1ccc2c(c1)n(nc2SC)c3ccccc3)C4CC
    NCC4; CSc1nn(c2ccccc2)c3cc(NC(=O)C4CCNCC
    4)ccc13    		 N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide
    42514
    TR4
    ZINC000000161377    		 2 C11 H10 N4 S InChI=1S/C11H10N4S/c1-16-
    11-9(7-12)10(13)15(14-11)
    8-5-3-2-4-6-8/h2-6H,13H2,
    1H3;
    IIOQJYJHSDCILE-UHFFFAOYSA-N    		 CSc1c(c(n(n1)c2ccccc2)N)C#N; N#Cc1c(N)n(
    nc1SC)c2ccccc2; CSc1nn(c(N)c1C#N)c2ccccc
    2    		 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile
    42515
    TR5
    CHEMBL462018
    DB14636
    ZINC000003916663    		 9 C13 H17 N6 O7 P InChI=1S/C13H17N6O7P/c1-1
    8-11-7-5(10(14)17-18)2-19
    (12(7)16-4-15-11)13-9(21)
    8(20)6(26-13)3-25-27(22,2
    3)24/h2,4,6,8-9,13,20-21H
    ,3H2,1H3,(H2,14,17)(H2,22
    ,23,24)/t6-,8-,9-,13-/m1/
    s1;
    URLYINUFLXOMHP-HTVVRFAVSA-N    		 CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)COP(=O)(O)
    O)O)O)C(=N1)N; CN1c2c3c(cn(c3ncn2)[C@H]4
    [C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C
    (=N1)N; O=P(O)(O)OCC4OC(n1cc2C(=NN(c3ncn
    c1c23)C)N)C(O)C4O; CN1N=C(N)c2cn([C@@H]3
    O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4
    ncnc1c24; CN1N=C(N)c2cn([CH]3O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]3O)c4ncnc1c24    		 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine;
    Triciribine phosphate
    42516
    TR6
    CHEMBL428
    DB00685
    ZINC000100030989    		 4 C20 H15 F3 N4 O3 InChI=1S/C20H15F3N4O3/c21
    -8-1-2-15(13(22)3-8)27-7-
    12(20(29)30)17(28)9-4-14(
    23)19(25-18(9)27)26-5-10-
    11(6-26)16(10)24/h1-4,7,1
    0-11,16H,5-6,24H2,(H,29,3
    0)/t10-,11+,16+;
    WVPSKSLAZQPAKQ-CDMJZVDBSA-N    		 N[CH]1[CH]2CN(C[CH]12)c3nc4N(C=C(C(O)=O)
    C(=O)c4cc3F)c5ccc(F)cc5F; O=C(O)C=5C(=O)
    c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc
    4F)C=5; c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(
    c(c3)F)N4CC5C(C4)C5N)C(=O)O; c1cc(c(cc1F
    )F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C
    @H](C4)C5N)C(=O)O; N[C@H]1[C@@H]2CN(C[C@
    H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc
    (F)cc5F    		 Trovafloxacin;
    7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
    42517
    TR7
    CHEMBL55830
    ZINC000034781220    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-16
    -12(15)10(13)6-8-7-14-11-
    5-3-2-4-9(8)11/h2-5,7,10,
    14H,6,13H2,1H3/t10-/m0/s1;
    KCUNTYMNJVXYKZ-JTQLQIEISA-N    		 COC(=O)C(Cc1c[nH]c2c1cccc2)N; COC(=O)[C@
    H](Cc1c[nH]c2c1cccc2)N; O=C(OC)C(N)Cc2c1
    ccccc1nc2; COC(=O)[CH](N)Cc1c[nH]c2ccccc
    12; COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12    		 methyl L-tryptophanate
    42518
    TR8    		 1 C32 H52 B N4 O10 InChI=1S/C32H52BN4O10/c1-
    31(2,3)26-28(40)37-17-22(
    15-24(37)27(39)34-25(12-1
    4-38)33(43,44)45)47-30(42
    )36-16-21-11-8-10-20(23(2
    1)18-36)9-6-7-13-32(4,5)1
    9-46-29(41)35-26/h8,10-11
    ,21-26,38,43-45H,6-7,9,12
    -19H2,1-5H3,(H,34,39)(H,3
    5,41)/q-1;
    TWUMYENOHGWFCN-UHFFFAOYSA-N    		 [B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OC
    C(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)
    (C)C)(O)(O)O; O=C(NC([B-](O)(O)O)CCO)C3N
    2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN
    (C(=O)OC(C2)C3)C4)C(C)(C)C; CC(C)(C)C1NC
    (=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)O
    C4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O    		 (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)
    42519
    TR9
    ZINC000002031372    		 4 C7 H8 O4 InChI=1S/C7H8O4/c1-3-6(10
    )4(8)2-5(9)7(3)11/h4,8,11
    H,2H2,1H3/t4-/m0/s1;
    CWBLUSPNRBEFNW-BYPYZUCNSA-N    		 O=C1C(O)=C(C(=O)C(O)C1)C; CC1=C(O)C(=O)C
    [C@H](O)C1=O; CC1=C(C(=O)CC(C1=O)O)O; CC
    1=C(C(=O)C[C@@H](C1=O)O)O; CC1=C(O)C(=O)
    C[CH](O)C1=O    		 (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
    42520
    TRA    		 2 C6 H3 O6 InChI=1S/C6H6O6/c7-4(8)1-
    3(6(11)12)2-5(9)10/h1H,2H
    2,(H,7,8)(H,9,10)(H,11,12
    )/p-3/b3-1+;
    GTZCVFVGUGFEME-HNQUOIGGSA-K    		 [O-]C(=O)CC(=CC([O-])=O)C([O-])=O; [O-]C
    (=O)C\C(=C/C([O-])=O)C([O-])=O; [O-]C(=O
    )CC(=C\C([O-])=O)/C(=O)[O-]; C(/C(=C\C(=
    O)[O-])/C(=O)[O-])C(=O)[O-]; C(C(=CC(=O)
    [O-])C(=O)[O-])C(=O)[O-]    		 ACONITATE ION
    42521
    TRB
    CHEMBL293498
    DB08598    		 0 C16 H20 Cl N3 S InChI=1/C16H20ClN3S/c1-10
    (2)4-5-19-9-12-6-13(17)7-
    14-15(12)20(8-11(19)3)16(
    21)18-14/h4,6-7,11H,5,8-9
    H2,1-3H3,(H,18,21)/t11-/m
    0/s1/f/h18H;
    RCSLUNOLLUVOOG-FPCLSXBCDT    		 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;
    9-CL-TIBO
    42522
    TRC
    CHEMBL1236394
    DB04562
    ZINC000000334493    		 4 C6 H8 O6 InChI=1S/C6H8O6/c7-4(8)1-
    3(6(11)12)2-5(9)10/h3H,1-
    2H2,(H,7,8)(H,9,10)(H,11,
    12);
    KQTIIICEAUMSDG-UHFFFAOYSA-N    		 OC(=O)CC(CC(O)=O)C(O)=O; C(C(CC(=O)O)C(=
    O)O)C(=O)O; O=C(O)CC(C(=O)O)CC(=O)O    		 TRICARBALLYLIC ACID
    42523
    TRD
    CHEMBL135694
    ZINC000001693738    		 0 C13 H28 InChI=1S/C13H28/c1-3-5-7-
    9-11-13-12-10-8-6-4-2/h3-
    13H2,1-2H3;
    IIYFAKIEWZDVMP-UHFFFAOYSA-N    		 CCCCCCCCCCCCC; C(CCCCCCCC)CCCC TRIDECANE;
    LIPID FRAGMENT
    42524
    TRE
    CHEMBL1236395
    DB12310    		 0 C12 H22 O11 InChI=1S/C12H22O11/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/t3
    -,4-,5-,6-,7+,8+,9-,10-,1
    1-,12-/m1/s1;
    HDTRYLNUVZCQOY-LIZSDCNHSA-N    		 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)
    O)O)O; O2C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)
    C(O)C2CO; OC[C@H]1O[C@H](O[C@H]2O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H
    ](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2O[CH](C
    O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH
    ]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)O)O)O)O)O)O    		 TREHALOSE;
    ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE
    42525
    TRF
    ZINC000002572692    		 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c13-1
    0(12(16)17)5-8-6-14(7-15)
    11-4-2-1-3-9(8)11/h1-4,6-
    7,10H,5,13H2,(H,16,17)/t1
    0-/m0/s1;
    KRUDZOGZZBVSHD-JTQLQIEISA-N    		 N[CH](Cc1cn(C=O)c2ccccc12)C(O)=O; O=C(O)
    C(N)Cc2c1ccccc1n(c2)C=O; c1ccc2c(c1)c(cn
    2C=O)C[C@@H](C(=O)O)N; N[C@@H](Cc1cn(C=O
    )c2ccccc12)C(O)=O; c1ccc2c(c1)c(cn2C=O)C
    C(C(=O)O)N    		 N1-FORMYL-TRYPTOPHAN
    42526
    TRG
    DB03362    		 0 C8 H18 N2 O2 InChI=1/C8H18N2O2/c1-10(2
    )6-4-3-5-7(9)8(11)12/h7H,
    3-6,9H2,1-2H3,(H,11,12)/t
    7-/m0/s1/f/h11H;
    XXEWFEBMSGLYBY-MLMLSQDADZ    		 CN(C)CCCC[C@@H](C(=O)O)N; CN(C)CCCCC(C(=
    O)O)N; CN(C)CCCC[CH](N)C(O)=O; CN(C)CCCC
    [C@H](N)C(O)=O; O=C(O)C(N)CCCCN(C)C    		 L-(N,N DIMETHYL)LYSINE
    42527
    TRH
    DB03723
    ZINC000008218444    		 66 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-13,15,19-22H,3,5H
    2,1-2H3,(H,25,26)(H,27,28
    )(H,17,23,24)/t7-,8-,9+,1
    0+,11-,12+,13+,15+/m0/s1;
    ZOSQFDVXNQFKBY-CGAXJHMRSA-N    		 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC
    (O2)N3C=C(C(=O)NC3=O)C)O)O)O)O; C[CH]1O[
    CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C
    [CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)
    [CH]1O; C[C@@H]1O[C@H](O[P@@](O)(=O)O[P@
    ](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C
    )C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O; O=P
    (OC1OC(C(O)C(O)C1O)C)(O)OP(=O)(O)OCC3OC(
    N2C=C(C(=O)NC2=O)C)CC3O; C[C@H]1[C@@H]([
    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    		 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
    42528
    TRI
    CHEMBL15571
    DB03594
    ZINC000005943507    		 2 C2 H3 N3 InChI=1S/C2H3N3/c1-3-2-5-
    4-1/h1-2H,(H,3,4,5);
    NSPMIYGKQJPBQR-UHFFFAOYSA-N    		 c1[nH]cnn1; [nH]1cnnc1; n1ncnc1 1,2,4-TRIAZOLE
    42529
    TRJ
    CHEMBL384146
    ZINC000000057045    		 0 C8 H12 N2 InChI=1S/C8H12N2/c9-5-7-2
    -1-3-8(4-7)6-10/h1-4H,5-6
    ,9-10H2;
    FDLQZKYLHJJBHD-UHFFFAOYSA-N    		 NCc1cccc(CN)c1; NCc1cccc(c1)CN; c1cc(cc(
    c1)CN)CN    		 META-DI(AMINOMETHYL)BENZENE
    42530
    TRK
    ZINC000103558507    		 2 C22 H27 N O6 InChI=1S/C22H27NO6/c1-11(
    6-7-15(24)18-17(26)10-23-
    21(18)27)8-12(2)19-14(4)2
    0-16(25)9-13(3)22(5,28-19
    )29-20/h6-9,12,14,19-20,2
    4H,10H2,1-5H3,(H,23,27)/b
    7-6+,11-8+,18-15-/t12-,14
    -,19-,20+,22+/m1/s1;
    WORJTWSOUPGODS-HYAARBKISA-N    		 O=C1/C(C(=O)NC1)=C(/O)\C=C\C(=C\C(C3OC2(
    OC(C(=O)C=C2C)C3C)C)C)C; C[CH](C=C(C)C=C
    C(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([C
    H]2C)C(=O)C=C3C; CC1C2C(=O)C=C(C(O2)(OC1
    C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C; C[C
    @H]1[C@H]2C(=O)C=C([C@](O2)(O[C@@H]1[C@H
    ](C)/C=C(\C)/C=C/C(=C/3\C(=O)CNC3=O)/O)C
    )C; C[C@H](\C=C(C)\C=C\C(O)=C\1C(=O)CNC\
    1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C(=
    O)C=C3C    		 TIRANDAMYCIN D
    42531
    TRL
    DB08644
    ZINC000038321466    		 1 C19 H35 N3 O6 S InChI=1S/C19H35N3O6S/c1-8
    -13(11-23)16-14(21-29(7,2
    6)27)9-10-22(16)17(24)15(
    12(2)3)20-18(25)28-19(4,5
    )6/h11-16,21H,8-10H2,1-7H
    3,(H,20,25)/t13-,14+,15+,
    16-/m1/s1;
    NOWIRVOXJOWTSQ-FXUDXRNXSA-N    		 CCC(C=O)C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)
    (C)C)NS(=O)(=O)C; CC[C@H](C=O)[C@@H]1[C@
    H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)
    NS(=O)(=O)C; CC[C@H](C=O)[C@@H]1[C@H](CC
    N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N[S]
    (C)(=O)=O; CC[CH](C=O)[CH]1[CH](CCN1C(=O
    )[CH](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=
    O; O=C(N1CCC(NS(=O)(=O)C)C1C(C=O)CC)C(NC
    (=O)OC(C)(C)C)C(C)C    		 {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER;
    GW472467X
    42532
    TRM
    DB03028
    ZINC000000158649    		 0 C8 H6 N2 O2 InChI=1S/C8H6N2O2/c11-8(1
    2)7-9-5-3-1-2-4-6(5)10-7/
    h1-4H,(H,9,10)(H,11,12);
    RHXSYTACTOMVLJ-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccccc2n1; O=C(O)c2nc1ccccc
    1n2; c1ccc2c(c1)[nH]c(n2)C(=O)O    		 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID
    42533
    TRN
    DB04206
    ZINC000006093700    		 0 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c11-8
    (10(14)15)4-6-5-13-9-7(6)
    2-1-3-12-9/h1-3,5,8H,4,11
    H2,(H,12,13)(H,14,15)/t8-
    /m0/s1;
    SNLOIIPRZGMRAB-QMMMGPOBSA-N    		 O=C(O)C(N)Cc2c1cccnc1nc2; c1cc2c(c[nH]c2
    nc1)C[C@@H](C(=O)O)N; c1cc2c(c[nH]c2nc1)
    CC(C(=O)O)N; N[CH](Cc1c[nH]c2ncccc12)C(O
    )=O; N[C@@H](Cc1c[nH]c2ncccc12)C(O)=O    		 NZ2-TRYPTOPHAN
    42534
    TRO
    DB03679
    ZINC000100020157    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-8
    (11(15)16)5-7-6-3-1-2-4-9
    (6)13-10(7)14/h1-4,8,13-1
    4H,5,12H2,(H,15,16)/t8-/m
    0/s1;
    VAUYGGXCASQWHK-QMMMGPOBSA-N    		 c1ccc2c(c1)c(c([nH]2)O)CC(C(=O)O)N; N[CH
    ](Cc1c(O)[nH]c2ccccc12)C(O)=O; O=C(O)C(N
    )Cc2c1ccccc1nc2O; c1ccc2c(c1)c(c([nH]2)O
    )C[C@@H](C(=O)O)N; N[C@@H](Cc1c(O)[nH]c2
    ccccc12)C(O)=O    		 2-HYDROXY-TRYPTOPHAN
    42535
    TRP
    CHEMBL54976
    DB00150
    ZINC000000083315    		 1531 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,6,9,13H,
    5,12H2,(H,14,15)/t9-/m0/s
    1;
    QIVBCDIJIAJPQS-VIFPVBQESA-N    		 O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c
    [nH]2)C[C@@H](C(=O)O)N; c1ccc2c(c1)c(c[n
    H]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc12
    )C(O)=O; N[C@@H](Cc1c[nH]c2ccccc12)C(O)=
    O    		 TRYPTOPHAN
    42536
    TRQ
    ZINC000033510071    		 0 C11 H10 N2 O4 InChI=1S/C11H10N2O4/c12-7
    (11(16)17)3-5-4-13-9-6(5)
    1-2-8(14)10(9)15/h1-2,4,7
    ,13H,3,12H2,(H,16,17)/t7-
    /m0/s1;
    QNXHRZBZDHLGQO-ZETCQYMHSA-N    		 N[CH](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O;
    O=C(O)C(N)Cc2c1C=CC(=O)C(=O)c1nc2; c1c(
    c2c([nH]1)C(=O)C(=O)C=C2)C[C@@H](C(=O)O)
    N; N[C@@H](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(
    O)=O; c1c(c2c([nH]1)C(=O)C(=O)C=C2)CC(C(
    =O)O)N    		 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPIONIC ACID
    42537
    TRR
    DB03125    		 3 C14 H19 N4 O3 InChI=1S/C14H18N4O3/c1-19
    -10-5-8(6-11(20-2)12(10)2
    1-3)4-9-7-17-14(16)18-13(
    9)15/h5-7H,4H2,1-3H3,(H4,
    15,16,17,18)/p+1;
    IEDVJHCEMCRBQM-UHFFFAOYSA-O    		 COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N; O(c
    1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C; CO
    c1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC    		 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
    42538
    TRS    		 10 C4 H12 N O3 InChI=1S/C4H11NO3/c5-4(1-
    6,2-7)3-8/h6-8H,1-3,5H2/p
    +1;
    LENZDBCJOHFCAS-UHFFFAOYSA-O    		 [NH3+]C(CO)(CO)CO; OCC([NH3+])(CO)CO; C(
    C(CO)(CO)[NH3+])O    		 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL;
    TRIS BUFFER
    42539
    TRT
    DB02080
    ZINC000005885272    		 127 C21 H36 O4 InChI=1S/C21H36O4/c1-20(2
    ,3)17-21(4,5)18-7-9-19(10
    -8-18)25-16-15-24-14-13-2
    3-12-11-22-6/h7-10H,11-17
    H2,1-6H3;
    HEUDUECKTWTQQR-UHFFFAOYSA-N    		 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC;
    COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C;
    CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC    		 FRAGMENT OF TRITON X-100;
    1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE
    42540
    TRU
    CHEMBL1231193
    DB08645
    ZINC000000897236    		 6 C8 H8 Cl3 N3 O4 S2 InChI=1S/C8H8Cl3N3O4S2/c9
    -3-1-4-6(2-5(3)19(12,15)1
    6)20(17,18)14-8(13-4)7(10
    )11/h1-2,7-8,13-14H,(H2,1
    2,15,16)/t8-/m1/s1;
    LMJSLTNSBFUCMU-MRVPVSSYSA-N    		 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H
    ](N2)C(Cl)Cl; N[S](=O)(=O)c1cc2c(N[C@H](
    N[S]2(=O)=O)C(Cl)Cl)cc1Cl; O=S(=O)(c1c(C
    l)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N; N[S]
    (=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)C(Cl)Cl
    )cc1Cl; c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=
    O)NC(N2)C(Cl)Cl    		 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
    42541
    TRV    		 9 C14 H26 O7 InChI=1S/C14H26O7/c1-2-3-
    4-5-6-7-11(16)20-8-10-12(
    17)13(18)14(19,9-15)21-10
    /h10,12-13,15,17-19H,2-9H
    2,1H3/t10-,12-,13+,14-/m1
    /s1;
    UJGLCJCSHGMKFA-RUZUBIRVSA-N    		 CCCCCCCC(=O)OCC1C(C(C(O1)(CO)O)O)O; CCCC
    CCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@
    @H]1O; CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@](O1)(CO)O)O)O; OC1(CO)C(O)C(O)C(COC
    (=O)CCCCCCC)O1; CCCCCCCC(=O)OC[CH]1O[C](
    O)(CO)[CH](O)[CH]1O    		 6-O-octanoyl-beta-D-fructofuranose
    42542
    TRW
    DB08646
    ZINC000100036939    		 0 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c18-1
    2(10-22)8-11-9-19-16-14(1
    1)6-7-15(17(16)23)21-20-1
    3-4-2-1-3-5-13/h1-7,9-10,
    12,19-21,23H,8,18H2/t12-/
    m0/s1;
    PSUOZWHAKZSNOB-LBPRGKRZSA-N    		 N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12
    )C=O; O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3cccc
    c3; c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)C[C@@
    H](C=O)N; N[CH](Cc1c[nH]c2c(O)c(NNc3cccc
    c3)ccc12)C=O; c1ccc(cc1)NNc2ccc3c(c[nH]c
    3c2O)CC(C=O)N    		 TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL;
    PHENYLHYDRAZINE ADDUCT
    42543
    TRX
    ZINC000014512177    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-9
    (11(15)16)3-6-5-13-10-4-7
    (14)1-2-8(6)10/h1-2,4-5,9
    ,13-14H,3,12H2,(H,15,16)/
    t9-/m0/s1;
    NXANGIZFHQQBCC-VIFPVBQESA-N    		 c1cc2c(cc1O)[nH]cc2CC(C(=O)O)N; c1cc2c(c
    c1O)[nH]cc2C[C@@H](C(=O)O)N; N[CH](Cc1c[
    nH]c2cc(O)ccc12)C(O)=O; O=C(O)C(N)Cc2c1c
    cc(O)cc1nc2; N[C@@H](Cc1c[nH]c2cc(O)ccc1
    2)C(O)=O    		 6-HYDROXYTRYPTOPHAN
    42544
    TRY    		 0 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-6,13H,12H2
    ,(H,14,15)/b9-5-;
    HXAJMKJPBQFASJ-UITAMQMPSA-N    		 c1ccc2c(c1)c(c[nH]2)C=C(C(=O)O)N; c1ccc2
    c(c1)c(c[nH]2)/C=C(/C(=O)O)\N; N\C(=C/c1
    c[nH]c2ccccc12)C(O)=O; O=C(O)/C(N)=C/c2c
    1ccccc1nc2; NC(=Cc1c[nH]c2ccccc12)C(O)=O    		 (2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
    42545
    TRZ
    DB08647
    ZINC000006522174    		 2 C20 H28 O3 InChI=1S/C20H28O3/c1-11(2
    )19-13(4)20(5,6)16-9-12(3
    )14(10-15(16)19)17(21)7-8
    -18(22)23/h9-11,13,19H,7-
    8H2,1-6H3,(H,22,23)/t13-,
    19-/m0/s1;
    YUTXECPABXNXPU-DJJJIMSYSA-N    		 CC(C)[CH]1[CH](C)C(C)(C)c2cc(C)c(cc12)C(
    =O)CCC(O)=O; Cc1cc2c(cc1C(=O)CCC(=O)O)[C
    @H]([C@@H](C2(C)C)C)C(C)C; CC(C)[C@H]1[C
    @H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
    ; O=C(O)CCC(=O)c1cc2c(cc1C)C(C(C2C(C)C)C
    )(C)C; Cc1cc2c(cc1C(=O)CCC(=O)O)C(C(C2(C
    )C)C)C(C)C    		 TRAZEOLIDE
    42546
    TS
    DB08432    		 0 C10 H15 N2 O7 P S InChI=1/C10H15N2O7PS/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(19-8)4-18-20(16,1
    7)21/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,21
    )/t6-,7+,8+/m0/s1/f/h11,1
    6-17H;
    OJRKJKYGUAALCJ-IUUZYFMUDP    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=S)(O)O)O; CC1=CN(C(=O)NC1=O)C2CC(C
    (O2)COP(=S)(O)O)O; CC1=CN([CH]2C[CH](O)[
    CH](CO[P](O)(O)=S)O2)C(=O)NC1=O; O=C1NC(
    =O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O; CC1=
    CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O
    2)C(=O)NC1=O    		 THYMIDINE-5'-THIOPHOSPHATE
    42547
    TS0
    DB02711
    ZINC000012501635    		 2 C14 H23 N4 O11 P InChI=1S/C14H23N4O11P/c19
    -6-8(21)10(22)7(20)5-18-1
    1-9(12(23)16-13(24)15-11)
    17(14(18)25)3-1-2-4-29-30
    (26,27)28/h7-8,10,19-22H,
    1-6H2,(H2,26,27,28)(H2,15
    ,16,23,24)/t7-,8+,10+/m0/
    s1;
    VBXZSBKAJFXURR-QXFUBDJGSA-N    		 C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=
    O)C[C@@H]([C@H]([C@@H](CO)O)O)O; OC[CH](
    O)[CH](O)[CH](O)CN1C(=O)N(CCCCO[P](O)(O)
    =O)C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@H](O)
    [C@@H](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C
    1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1)N(C(=O)N
    2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO; C(CCOP(
    =O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(
    C(CO)O)O)O    		 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
    42548
    TS1
    DB02135
    ZINC000032304142    		 8 C14 H23 N4 O11 P InChI=1S/C14H23N4O11P/c19
    -6-8(21)10(22)7(20)5-18-1
    1-9(12(23)16-13(24)15-11)
    17(14(18)25)3-1-2-4-29-30
    (26,27)28/h7-8,10,19-22H,
    1-6H2,(H2,26,27,28)(H2,15
    ,16,23,24)/t7-,8-,10+/m1/
    s1;
    VBXZSBKAJFXURR-MRTMQBJTSA-N    		 OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CC
    CCO[P](O)(O)=O)C2=C1NC(=O)NC2=O; OC[CH](
    O)[CH](O)[CH](O)CN1C(=O)N(CCCCO[P](O)(O)
    =O)C2=C1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1)N
    (C(=O)N2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO;
    C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=
    O)CC(C(C(CO)O)O)O; C(CCOP(=O)(O)O)CN1C2=
    C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H
    ](CO)O)O)O    		 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
    42549
    TS2
    ZINC000008218223    		 1 C27 H47 N9 O10 S2 InChI=1S/C27H47N9O10S2/c2
    8-16(26(43)44)4-6-20(37)3
    5-18-14-47-48-15-19(36-21
    (38)7-5-17(29)27(45)46)25
    (42)34-13-23(40)32-11-3-9
    -30-8-1-2-10-31-22(39)12-
    33-24(18)41/h16-19,30H,1-
    15,28-29H2,(H,31,39)(H,32
    ,40)(H,33,41)(H,34,42)(H,
    35,37)(H,36,38)(H,43,44)(
    H,45,46)/t16-,17-,18-,19-
    /m0/s1;
    LZMSXDHGHZKXJD-VJANTYMQSA-N    		 N[CH](CCC(=O)N[CH]1CSSC[CH](NC(=O)CC[CH]
    (N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC
    1=O)C(O)=O; O=C(O)C(N)CCC(=O)NC1C(=O)NCC
    (=O)NCCCCNCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(
    =O)O)N)CSSC1; C1CCNC(=O)CNC(=O)[C@H](CSS
    C[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@
    H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N; C1C
    CNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNC
    1)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N;
    N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)C
    C[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(
    =O)CNC1=O)C(O)=O    		 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID;
    RING WITH GLUTATHIONE AND SPERMIDINE
    42550
    TS3
    DB03470    		 0 C27 H49 N9 O10 S2 InChI=1/C27H49N9O10S2/c28
    -16(26(43)44)4-6-20(37)35
    -18(14-47)24(41)33-12-22(
    39)31-10-2-1-8-30-9-3-11-
    32-23(40)13-34-25(42)19(1
    5-48)36-21(38)7-5-17(29)2
    7(45)46/h16-19,30,47-48H,
    1-15,28-29H2,(H,31,39)(H,
    32,40)(H,33,41)(H,34,42)(
    H,35,37)(H,36,38)(H,43,44
    )(H,45,46)/t16-,17-,18-,1
    9-/m0/s1/f/h31-36,43,45H;
    PHDOXVGRXXAYEB-LPGGKDDXDI    		 C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N
    )CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O
    )N; C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C
    @@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS
    )NC(=O)CC[C@@H](C(=O)O)N; N[CH](CCC(=O)N
    [CH](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=
    O)[CH](CS)NC(=O)CC[CH](N)C(O)=O)C(O)=O;
    O=C(NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O
    )CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS
    ; N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)
    NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[
    C@H](N)C(O)=O)C(O)=O    		 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE
    42551
    TS4
    DB02553
    ZINC000195757935    		 1 C34 H66 N12 O10 S2 InChI=1S/C34H66N12O10S2/c
    35-11-1-3-13-39-15-5-17-4
    1-29(49)19-43-31(51)25(45
    -27(47)9-7-23(37)33(53)54
    )21-57-58-22-26(46-28(48)
    10-8-24(38)34(55)56)32(52
    )44-20-30(50)42-18-6-16-4
    0-14-4-2-12-36/h23-26,39-
    40H,1-22,35-38H2,(H,41,49
    )(H,42,50)(H,43,51)(H,44,
    52)(H,45,47)(H,46,48)(H,5
    3,54)(H,55,56)/t23-,24-,2
    5+,26+/m1/s1;
    HCMZDPYSWPSKSP-XPGKHFPBSA-N    		 C(CCNCCCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O
    )NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)NC(=O)CCC
    (C(=O)O)N)CN; NCCCCNCCCNC(=O)CNC(=O)[CH]
    (CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC
    (=O)NCCCNCCCCN)NC(=O)CC[CH](N)C(O)=O; NC
    CCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=
    O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCC
    CN)NC(=O)CC[C@@H](N)C(O)=O; C(CCNCCCNC(=
    O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NC
    CCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC
    [C@H](C(=O)O)N)CN; O=C(NC(C(=O)NCC(=O)NC
    CCNCCCCN)CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC
    (=O)CCC(C(=O)O)N)CCC(C(=O)O)N    		 GLUTATHIONYLSPERMIDINE DISULFIDE
    42552
    TS5
    DB03295
    ZINC000003869959    		 3 C17 H34 N6 O5 S InChI=1S/C17H34N6O5S/c18-
    6-1-2-7-20-8-3-9-21-15(25
    )10-22-16(26)13(11-29)23-
    14(24)5-4-12(19)17(27)28/
    h12-13,20,29H,1-11,18-19H
    2,(H,21,25)(H,22,26)(H,23
    ,24)(H,27,28)/t12-,13-/m0
    /s1;
    NEDQLXHBVHSKNV-STQMWFEESA-N    		 C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C
    @@H](C(=O)O)N)CN; O=C(NCC(=O)NCCCNCCCCN)
    C(NC(=O)CCC(C(=O)O)N)CS; NCCCCNCCCNC(=O)
    CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O; NC
    CCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@
    H](N)C(O)=O; C(CCNCCCNC(=O)CNC(=O)C(CS)N
    C(=O)CCC(C(=O)O)N)CN    		 GLUTATHIONYLSPERMIDINE
    42553
    TS6    		 50 H3 O3 P S InChI=1S/H3O3PS/c1-4(2,3)
    5/h(H3,1,2,3,5);
    RYYWUUFWQRZTIU-UHFFFAOYSA-N    		 OP(=O)(O)S; O[P](O)(S)=O; O=P(O)(O)S Monothiophosphate;
    phosphorothioic O,O,S-acid
    42554
    TS7    		 2 C30 H32 N2 O3 InChI=1S/C30H32N2O3/c1-2-
    16-31-19-26(20-31)35-25-1
    1-8-21(9-12-25)28-27-13-1
    0-24(33)17-23(27)18-30(14
    -15-30)32(28)29(34)22-6-4
    -3-5-7-22/h3-13,17,26,28,
    33H,2,14-16,18-20H2,1H3/t
    28-/m1/s1;
    GPFZMYCFXRTLLF-MUUNZHRXSA-N    		 CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC
    5(N3C(=O)c6ccccc6)CC5)O; CCCN1CC(C1)Oc2c
    cc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc
    (O)ccc36; CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(
    O)cc2CC2(CC2)N1C(=O)c1ccccc1; CCCN1CC(C1
    )Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6cccc
    c6)CC5)O; CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(
    C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36    		 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    42555
    TS8
    CHEMBL3774645
    ZINC000003860849    		 2 C14 H20 O9 S InChI=1S/C14H20O9S/c1-6(1
    5)19-5-10-11(20-7(2)16)12
    (21-8(3)17)13(14(24)23-10
    )22-9(4)18/h10-14,24H,5H2
    ,1-4H3/t10-,11-,12+,13-,1
    4+/m1/s1;
    SFOZKJGZNOBSHF-RGDJUOJXSA-N    		 CC(=O)OC[CH]1O[CH](S)[CH](OC(C)=O)[CH](O
    C(C)=O)[CH]1OC(C)=O; CC(=O)OC[C@H]1O[C@@
    H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]
    1OC(C)=O; O=C(OCC1OC(S)C(OC(=O)C)C(OC(=O
    )C)C1OC(=O)C)C; CC(=O)OC[C@@H]1[C@H]([C@
    @H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC
    (=O)C; CC(=O)OCC1C(C(C(C(O1)S)OC(=O)C)OC
    (=O)C)OC(=O)C    		 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose;
    3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL;
    2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucose;
    2,3,4,6-tetra-O-acetyl-1-thio-D-glucose;
    2,3,4,6-tetra-O-acetyl-1-thio-glucose
    42556
    TS9
    ZINC000058632099    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-3(8)
    6(2,11)4(7)5(9)10/h3-4,8,
    11H,7H2,1-2H3,(H,9,10)/t3
    -,4-,6-/m1/s1;
    QYQDTSNOBSCUAW-ZMIZWQJLSA-N    		 C[CH](O)[C](C)(O)[CH](N)C(O)=O; O=C(O)C(
    N)C(O)(C)C(O)C; C[C@@H](O)[C@@](C)(O)[C@
    H](N)C(O)=O; CC(C(C)(C(C(=O)O)N)O)O; C[C
    @H]([C@](C)([C@@H](C(=O)O)N)O)O    		 (2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
    42557
    TSA
    CHEMBL197577
    DB08648
    ZINC000005851130    		 51 C10 H12 O6 InChI=1S/C10H12O6/c11-5-1
    -2-10(9(14)15)3-6(5)16-7(
    4-10)8(12)13/h1-2,5-7,11H
    ,3-4H2,(H,12,13)(H,14,15)
    /t5-,6-,7+,10+/m1/s1;
    KRZHNRULRHECRF-JQCUSGDOSA-N    		 O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2; O[C@@
    H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(
    O)=O; C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O;
    C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O
    )O)C(=O)O)O; O[CH]1C=C[C]2(C[CH]1O[CH](C
    2)C(O)=O)C(O)=O    		 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
    42558
    TSB
    CHEMBL1163068
    DB03355
    ZINC000015524571    		 20 C14 H21 N7 O8 S InChI=1S/C14H21N7O8S/c1-5
    (22)7(15)13(25)20-30(26,2
    7)28-2-6-9(23)10(24)14(29
    -6)21-4-19-8-11(16)17-3-1
    8-12(8)21/h3-7,9-10,14,22
    -24H,2,15H2,1H3,(H,20,25)
    (H2,16,17,18)/t5-,6-,7+,9
    -,10-,14-/m1/s1;
    UPVAPSGKXAAHBG-CKTDUXNWSA-N    		 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; C[C
    @@H](O)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
    ; CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N)O; O=C(NS(=O)(=O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(O)C; C[C@
    H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)O    		 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
    42559
    TSC
    DB08649
    ZINC000053683275    		 6 C10 H12 N2 O InChI=1S/C10H12N2O/c11-10
    (13)5-7-6-12-9-4-2-1-3-8(
    7)9/h1-4,6,10,12-13H,5,11
    H2/t10-/m0/s1;
    WNWJSYYPDDQIQV-JTQLQIEISA-N    		 OC(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c[nH]2
    )CC(N)O; c1ccc2c(c1)c(c[nH]2)C[C@@H](N)O
    ; N[CH](O)Cc1c[nH]c2ccccc12; N[C@@H](O)C
    c1c[nH]c2ccccc12    		 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL
    42560
    TSD    		 1 C6 H9 O2 Si InChI=1S/C6H14O2Si/c1-9(2
    ,3)5-4-6(7)8/h4-5H2,1-3H3
    ,(H,7,8)/p-1/i4D2,5D2;
    NONFLFDSOSZQHR-CQOLUAMGSA-M    		 [2H]C([2H])(C([O-])=O)C([2H])([2H])[Si](
    C)(C)C; C[Si](C)(C)C(C(C([O-])=O)([2H])[
    2H])([2H])[2H]; [2H]C([2H])(C(=O)[O-])C(
    [2H])([2H])[Si](C)(C)C    		 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4
    42561
    TSE    		 0 C2 H5 O4 P S InChI=1S/C2H5O4PS/c3-2(4)
    1-7(5,6)8/h1H2,(H,3,4)(H2
    ,5,6,8);
    KUUMDZYFBMADNM-UHFFFAOYSA-N    		 C(C(=O)O)P(=S)(O)O; OC(=O)C[P](O)(O)=S;
    O=C(O)CP(=S)(O)O    		 THIOPHOSPHONOACETIC ACID
    42562
    TSF
    ZINC000016051867    		 10 C15 H23 F2 N4 O10 P InChI=1S/C15H23F2N4O10P/c
    16-15(17,32(29,30)31)3-1-
    2-4-20-9-11(18-13(27)19-1
    2(9)26)21(14(20)28)5-7(23
    )10(25)8(24)6-22/h7-8,10,
    22-25H,1-6H2,(H2,29,30,31
    )(H2,18,19,26,27)/t7-,8-,
    10+/m1/s1;
    ZBEBHCIQAVPUSI-MRTMQBJTSA-N    		 FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1
    N(C2=O)CC(O)C(O)C(O)CO; C(CCN1C2=C(NC(=O
    )NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CC(F)(F)P(
    =O)(O)O; OC[CH](O)[CH](O)[CH](O)CN1C(=O)
    N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=
    O; OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N
    (CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O
    ; C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([
    C@@H]([C@@H](CO)O)O)O)CC(F)(F)P(=O)(O)O    		 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE
    42563
    TSH    		 9 C10 H10 N2 InChI=1S/C10H10N2/c11-6-5
    -8-7-12-10-4-2-1-3-9(8)10
    /h1-4,6-7,11-12H,5H2/b11-
    6-;
    DCXUMIPCJIGNQW-WDZFZDKYSA-N    		 N=CCc1c[nH]c2ccccc12; [H]N=CCc1c[nH]c2c1
    cccc2; [N@H]=CCc2c1ccccc1nc2; [H]/N=C\Cc
    1c[nH]c2c1cccc2    		 2-(1H-INDOL-3-YL)ETHANIMINE
    42564
    TSI
    DB02847    		 0 C5 H13 N O2 InChI=1S/C5H13NO2/c1-4(7)
    5(2,8)3-6/h4,7-8H,3,6H2,1
    -2H3/t4-,5+/m1/s1;
    CNLUNMTZBAHKFI-UHNVWZDZSA-N    		 CC(C(C)(CN)O)O; C[C@H]([C@](C)(CN)O)O; C
    [C@@H](O)[C@@](C)(O)CN; C[CH](O)[C](C)(O
    )CN; OC(C)C(O)(C)CN    		 (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL
    42565
    TSJ
    CHEMBL3986668
    ZINC000230586492    		 1 C20 H16 F3 N3 O3 InChI=1S/C20H16F3N3O3/c1-
    10-5-13(8-14(6-10)20(21,2
    2)23)16-9-17(26-25-16)24-
    18(27)15-4-3-12(19(28)29)
    7-11(15)2/h3-9H,1-2H3,(H,
    28,29)(H2,24,25,26,27);
    MLGFDWKUOYDRDY-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(
    cc(cc3)C(=O)O)C; Cc1cc(cc(c1)C(F)(F)F)c2
    cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O; Cc1cc
    (cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(
    cc3C)C(O)=O    		 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
    42566
    TSK
    CHEMBL523435
    ZINC000042890611    		 2 C22 H14 F I N2 O4 InChI=1S/C22H14FIN2O4/c1-
    26-8-12(11-6-14(23)15(24)
    7-16(11)26)18-19(22(28)25
    -21(18)27)13-9-30-20-10(1
    3)4-3-5-17(20)29-2/h3-9H,
    1-2H3,(H,25,27,28);
    JBKILIGSDAQHSL-UHFFFAOYSA-N    		 Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c
    4cccc(OC)c4oc3; COc1cccc2c1occ2C3=C(C(=O
    )NC3=O)c4cn(C)c5cc(I)c(F)cc45; Cn1cc(c2c
    1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4ccc
    c5OC    		 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione
    42567
    TSL
    ZINC000033821544    		 28 C8 H13 N O5 S InChI=1S/C8H13NO5S/c1-8(2
    ,15(13)14)6(7(11)12)9-4-3
    -5-10/h3-6,9H,1-2H3,(H,11
    ,12)(H,13,14)/b4-3+/t6-/m
    0/s1;
    DPHUOYJKDIRKGT-YUDCMIJISA-N    		 CC(C)(C(C(=O)O)NC=CC=O)S(=O)O; CC(C)([C@
    H](C(=O)O)N/C=C/C=O)[S@@](=O)O; CC(C)([C
    H](NC=CC=O)C(O)=O)[S](O)=O; O=S(O)C(C(N\
    C=C\C=O)C(=O)O)(C)C; CC(C)([C@@H](N\C=C\
    C=O)C(O)=O)[S](O)=O    		 TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
    42568
    TSM
    ZINC000001602578    		 0 C4 H10 O3 S InChI=1S/C4H10O3S/c1-4(2,
    3)8(5,6)7/h1-3H3,(H,5,6,7
    );
    XCJGLBWDZKLQCY-UHFFFAOYSA-N    		 O=S(=O)(O)C(C)(C)C; CC(C)(C)[S](O)(=O)=O
    ; CC(C)(C)S(=O)(=O)O    		 2-methylpropane-2-sulfonic acid
    42569
    TSN
    CHEMBL99
    DB04297
    ZINC000100014731    		 45 C17 H22 N2 O3 InChI=1S/C17H22N2O3/c1-12
    (5-10-16(20)18-22)11-13(2
    )17(21)14-6-8-15(9-7-14)1
    9(3)4/h5-11,13,22H,1-4H3,
    (H,18,20)/b10-5+,12-11+/t
    13-/m1/s1;
    RTKIYFITIVXBLE-QEQCGCAPSA-N    		 C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(
    C)C; C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1c
    cc(cc1)N(C)C; O=C(NO)\C=C\C(=C\C(C(=O)c1
    ccc(N(C)C)cc1)C)C; CC(C=C(C)C=CC(=O)NO)C
    (=O)c1ccc(cc1)N(C)C; C[C@H](\C=C(/C)\C=C
    \C(=O)NO)C(=O)c1ccc(cc1)N(C)C    		 TRICHOSTATIN A;
    7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE
    42570
    TSO
    CHEMBL197577
    DB08648    		 0 C10 H12 O6 InChI=1S/C10H12O6/c11-5-1
    -2-10(9(14)15)3-6(5)16-7(
    4-10)8(12)13/h1-2,5-7,11H
    ,3-4H2,(H,12,13)(H,14,15)
    /t5-,6-,7+,10+/m1/s1;
    KRZHNRULRHECRF-JQCUSGDOSA-N    		 O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2; O[C@@
    H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(
    O)=O; C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O;
    C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O
    )O)C(=O)O)O; O[CH]1C=C[C]2(C[CH]1O[CH](C
    2)C(O)=O)C(O)=O    		 (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
    42571
    TSP
    DB08651
    ZINC000033516765    		 2 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(14)11-9(5)13)8-
    2-7(21)6(19-8)4-18-20(15,
    16)17/h3,6-8,21H,2,4H2,1H
    3,(H,11,13,14)(H2,15,16,1
    7)/t6-,7+,8-/m1/s1;
    BORVFKJZAOEGOO-GJMOJQLCSA-N    		 P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)
    =C2; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)
    (O)O)S; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)S; CC1=CN([CH]2C[CH
    ](S)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC
    1=CN([C@H]2C[C@H](S)[C@@H](CO[P](O)(O)=O
    )O2)C(=O)NC1=O    		 3'-THIO-THYMIDINE-5'-PHOSPHATE
    42572
    TSQ    		 1 C12 H19 N O2 Si InChI=1S/C12H19NO2Si/c1-1
    6(2,3)10-6-4-9(5-7-10)8-1
    1(13)12(14)15/h4-7,11H,8,
    13H2,1-3H3,(H,14,15)/t11-
    /m0/s1;
    YJYWOZDNAZTLQC-NSHDSACASA-N    		 C[Si](C)(C)c1ccc(cc1)CC(C(=O)O)N; C[Si](
    C)(C)c1ccc(cc1)C[C@@H](C(=O)O)N; c1cc(CC
    (C(O)=O)N)ccc1[Si](C)(C)C; C[Si](C)(C)c1
    ccc(C[CH](N)C(O)=O)cc1; C[Si](C)(C)c1ccc
    (C[C@H](N)C(O)=O)cc1    		 4-(trimethylsilyl)-L-phenylalanine
    42573
    TSR
    DB08652
    ZINC000000409269    		 8 C10 H10 N2 O InChI=1S/C10H10N2O/c11-10
    (13)5-7-6-12-9-4-2-1-3-8(
    7)9/h1-4,6,12H,5H2,(H2,11
    ,13);
    ZOAMBXDOGPRZLP-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(=O)N; NC(=O)Cc1c[
    nH]c2ccccc12; O=C(N)Cc2c1ccccc1nc2    		 2-(1H-INDOL-3-YL)ACETAMIDE
    42574
    TSS
    CHEMBL6640
    DB08653
    ZINC000000120144    		 30 C10 H12 N2 InChI=1S/C10H12N2/c11-6-5
    -8-7-12-10-4-2-1-3-9(8)10
    /h1-4,7,12H,5-6,11H2;
    APJYDQYYACXCRM-UHFFFAOYSA-N    		 NCCc1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2
    )CCN; c1cccc2c1c(cn2)CCN    		 2-(1H-INDOL-3-YL)ETHANAMINE;
    TRYPTAMINE
    42575
    TST
    DB04012
    ZINC000006522612    		 1 C18 H26 N2 O5 S2 InChI=1S/C18H26N2O5S2/c1-
    12(2)10-15(18(22)23)19-17
    (21)16-11-26-9-8-20(16)27
    (24,25)14-6-4-13(3)5-7-14
    /h4-7,12,15-16H,8-11H2,1-
    3H3,(H,19,21)(H,22,23)/t1
    5-,16-/m0/s1;
    GFEHACHKMVZGNQ-HOTGVXAUSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C
    @@H](CC(C)C)C(=O)O; CC(C)C[CH](NC(=O)[CH
    ]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O; C
    C(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O
    )c2ccc(C)cc2)C(O)=O; Cc1ccc(cc1)S(=O)(=O
    )N2CCSCC2C(=O)NC(CC(C)C)C(=O)O; O=S(=O)(
    N1C(C(=O)NC(C(=O)O)CC(C)C)CSCC1)c2ccc(cc
    2)C    		 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID;
    (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-LEUCINE
    42576
    TSU
    CHEMBL541253
    DB03120
    ZINC000006427042    		 21 C7 H8 O3 S InChI=1S/C7H8O3S/c1-6-2-4
    -7(5-3-6)11(8,9)10/h2-5H,
    1H3,(H,8,9,10);
    JOXIMZWYDAKGHI-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](O)(=O)=O; O=S(=O)(O)c1ccc
    (cc1)C; Cc1ccc(cc1)S(=O)(=O)O    		 PARA-TOLUENE SULFONATE
    42577
    TSV
    ZINC000150345677    		 11 C35 H44 F N5 O9 S InChI=1S/C35H44FN5O9S/c1-
    34(2,3)50-32(45)37-27-13-
    8-6-4-5-7-11-22-17-35(22,
    31(44)39-51(47,48)24-14-1
    5-24)38-29(42)28-16-23(19
    -41(28)30(27)43)49-33(46)
    40-18-21-10-9-12-26(36)25
    (21)20-40/h7,9-12,18,20,2
    2-24,27-28H,4-6,8,13-17,1
    9H2,1-3H3,(H,37,45)(H,38,
    42)(H,39,44)/b11-7-/t22-,
    23-,27+,28+,35-/m1/s1;
    YUWURHBDLJOUAP-JSZLBQEHSA-N    		 CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(N
    C(=O)[CH]3C[CH](CN3C1=O)OC(=O)n4cc5cccc(
    F)c5c4)C(=O)N[S](=O)(=O)C6CC6; CC(C)(C)O
    C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O
    )OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C
    6CC6; CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@
    @H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)O
    C(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6C
    C6; CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H
    ]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(
    =O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6C
    C6; O=S(=O)(NC(=O)C12NC(=O)C5N(C(=O)C(NC
    (=O)OC(C)(C)C)CCCCCC=CC2C1)CC(OC(=O)n4cc
    3cccc(F)c3c4)C5)C6CC6    		 (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate;
    ITMN-191;
    danoprevir
    42578
    TSW
    CHEMBL5400057    		 1 C19 H16 N6 O2 S2 InChI=1S/C19H16N6O2S2/c26
    -14(23-18-22-9-11-28-18)1
    2-29-19-24-16-15(20-7-8-2
    1-16)17(27)25(19)10-6-13-
    4-2-1-3-5-13/h1-5,7-9,11H
    ,6,10,12H2,(H,22,23,26);
    ANHMCIKPOJARRV-UHFFFAOYSA-N    		 c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)
    Nc4nccs4; O=C(CSC1=Nc2nccnc2C(=O)N1CCc3c
    cccc3)Nc4sccn4    		 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
    42579
    TSX
    CHEMBL120293
    DB03267
    ZINC000015677757    		 1 C21 H25 N5 O3 InChI=1S/C21H25N5O3/c1-4-
    6-12-25-19-18(20(28)26(11
    -5-2)21(25)29)23-17(24-19
    )13-15-7-9-16(10-8-15)22-
    14(3)27/h5,7-10H,2,4,6,11
    -13H2,1,3H3,(H,22,27)(H,2
    3,24);
    XFOWZKUTPKXWIE-UHFFFAOYSA-N    		 CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(
    =O)N(C1=O)CC=C; CCCCN1C(=O)N(CC=C)C(=O)c
    2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12; O=C(Nc1c
    cc(cc1)Cc3nc2N(C(=O)N(C(=O)c2n3)C\C=C)CC
    CC)C    		 N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE;
    1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
    42580
    TSY    		 0 C3 H7 N O2 S3 InChI=1S/C3H7NO2S3/c4-2(3
    (5)6)1-8-9-7/h2,7H,1,4H2,
    (H,5,6)/t2-/m0/s1;
    WBUQYANSBCOQMP-REOHCLBHSA-N    		 N[CH](CSSS)C(O)=O; C([C@@H](C(=O)O)N)SSS
    ; N[C@@H](CSSS)C(O)=O; C(C(C(=O)O)N)SSS;
    O=C(O)C(N)CSSS    		 (2S)-2-amino-3-trisulfanylpropanoic acid
    42581
    TSZ
    CHEMBL256250
    ZINC000008830546    		 1 C H5 N3 S InChI=1S/CH5N3S/c2-1(5)4-
    3/h3H2,(H3,2,4,5);
    BRWIZMBXBAOCCF-UHFFFAOYSA-N    		 NNC(N)=S; C(=S)(N)NN; S=C(N)NN HYDRAZINECARBOTHIOAMIDE;
    THIOSEMICARBAZIDE
    42582
    TT
    ZINC000058661559    		 0 C21 H29 N4 O13 P InChI=1S/C21H29N4O13P/c1-
    20-14-15-21(20,2)17(28)23
    -19(30)25(15)13-4-9(11(38
    -13)6-36-39(31,32)33)35-7
    -34-5-10-8(26)3-12(37-10)
    24(14)18(29)22-16(20)27/h
    8-15,26H,3-7H2,1-2H3,(H,2
    2,27,29)(H,23,28,30)(H2,3
    1,32,33)/t8-,9-,10+,11+,1
    2+,13+,14+,15-,20-,21+/m0
    /s1;
    OEDVFXVLZFMULF-LLNRWBJTSA-N    		 C[C]12[CH]3[CH]4N([CH]5C[CH](OCOC[CH]6O[
    CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O
    )=O)O5)C(=O)NC(=O)[C]24C; CC12C3C4C1(C(=
    O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OCOCC6C(
    CC(N3C(=O)NC2=O)O6)O)C; C[C@@]12[C@H]3[C
    @H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C
    @H](O5)COP(=O)(O)O)OCOC[C@@H]6[C@H](C[C@
    H](N3C(=O)NC2=O)O6)O)C; O=C2NC(=O)C6(C)C
    1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(
    OCOCC4OC3CC4O)C5)C; C[C@]12[C@H]3[C@@H]4
    N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6
    O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C
    (=O)NC(=O)[C@]24C
    42583
    TT0    		 70 C86 H172 O6 InChI=1S/C86H172O6/c1-69-
    29-17-33-73(5)41-25-49-81
    (13)57-61-89-67-85(65-87)
    91-63-59-83(15)52-28-44-7
    6(8)36-20-32-72(4)40-24-4
    8-80(12)56-54-78(10)46-22
    -38-70(2)30-18-34-74(6)42
    -26-50-82(14)58-62-90-68-
    86(66-88)92-64-60-84(16)5
    1-27-43-75(7)35-19-31-71(
    3)39-23-47-79(11)55-53-77
    (9)45-21-37-69/h69-88H,17
    -68H2,1-16H3/t69-,70-,71-
    ,72-,73-,74-,75+,76+,77+,
    78+,79+,80+,81-,82-,83+,8
    4+,85-,86-/m0/s1;
    VMHUDYKDOMRJOK-PFTGJOHNSA-N    		 CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(C
    CC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(C
    CCC(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)
    C)CO)C)C; C[C@H]1CCC[C@H](C)CCC[C@@H](C)
    CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@
    @H](C)CCO[C@@H](CO)COCC[C@@H](C)CCC[C@@H
    ](C)CCC[C@H](C)CCC[C@@H](C)CC[C@H](C)CCC
    [C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@
    H](CO)COCC[C@@H](C)CCC1; C[CH]1CCC[CH](C
    )CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)
    CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](
    C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C
    )CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH]
    (C)CCC1; C[C@H]1CCC[C@@H](CCC[C@@H](CCOC
    [C@@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC
    [C@H](CC[C@@H](CCC[C@H](CCC[C@@H](CCC[C@
    @H](CCOC[C@@H](OCC[C@@H](CCC[C@@H](CCC[C
    @@H](CCC[C@H](CC[C@@H](CCC1)C)C)C)C)C)CO
    )C)C)C)C)C)C)C)C)CO)C)C    		 [(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
    42584
    TT1
    CHEMBL253519
    ZINC000006495968    		 1 C20 H16 Cl N3 S2 InChI=1S/C20H16ClN3S2/c21
    -17-10-5-4-9-16(17)14-26-
    20-23-22-19(18-11-6-12-25
    -18)24(20)13-15-7-2-1-3-8
    -15/h1-12H,13-14H2;
    FMDVHVQWAJPVKM-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4;
    Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4;
    Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4    		 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
    42585
    TT2    		 1 C35 H52 O3 InChI=1S/C35H52O3/c1-22(6
    -4-8-33(38)35-19-25-14-26
    (20-35)16-27(15-25)21-35)
    29-11-12-30-28(7-5-13-34(
    29,30)3)10-9-24-17-31(36)
    23(2)32(37)18-24/h4,6,9-1
    0,22,25-27,29-33,36-38H,2
    ,5,7-8,11-21H2,1,3H3/b6-4
    +,28-10+/t22-,25-,26+,27-
    ,29+,30-,31+,32+,33+,34+,
    35-/m0/s1;
    MOSWJCBKXGNCIG-HBOJQGNGSA-N    		 C[C@@H](\C=C\C[C@H](C12CC3CC(C1)CC(C3)C2
    )O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C
    [C@H](C(=C)[C@@H](C6)O)O)C; CC(C=CCC(C12
    CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6
    CC(C(=C)C(C6)O)O)C; C[CH](C=CC[CH](O)C12
    CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45
    C)=CC=C6C[CH](O)C(=C)[CH](O)C6; C[C@@H](
    \C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H
    ]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[C@@H](
    O)C(=C)[C@H](O)C6; OC6/C(=C)C(O)CC(=C\C=
    C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(
    CC(C3)C4)C5)C)\C6    		 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42586
    TT3
    ZINC000058332455    		 7 C10 H12 F N O2 InChI=1S/C10H12FNO2/c1-12
    (2)10(13)7-14-9-5-3-4-8(1
    1)6-9/h3-6H,7H2,1-2H3;
    CEYGCTDHMLPHQC-UHFFFAOYSA-N    		 CN(C)C(=O)COc1cccc(F)c1; CN(C)C(=O)COc1c
    ccc(c1)F    		 2-(3-fluorophenoxy)-N,N-dimethylacetamide
    42587
    TT4
    ZINC000000039697    		 2 C8 H9 N5 InChI=1S/C8H9N5/c9-7-11-8
    (10)13(12-7)6-4-2-1-3-5-6
    /h1-5H,(H4,9,10,11,12);
    QCYJCZJMOAWVPC-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(nc(n2)N)N; Nc1nn(c2ccccc2)
    c(N)n1; n1c(N)n(nc1N)c2ccccc2    		 1-phenyl-1H-1,2,4-triazole-3,5-diamine
    42588
    TT5    		 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c34-2
    6-11-14-28-25(21-26)22-31
    (15-16-31)33(30(35)24-7-3
    -1-4-8-24)29(28)23-9-12-2
    7(13-10-23)36-20-19-32-17
    -5-2-6-18-32/h1,3-4,7-14,
    21,29,34H,2,5-6,15-20,22H
    2/t29-/m1/s1;
    BYQGDTXJSFJTRF-GDLZYMKVSA-N    		 c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4
    )O)c5ccc(cc5)OCCN6CCCCC6; Oc1cc2CC3(CC3)
    N(C(c2cc1)c1ccc(OCCN2CCCCC2)cc1)C(=O)c1c
    cccc1; Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(C
    C4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5; c1ccc(cc
    1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)
    OCCN6CCCCC6; Oc1ccc2[CH](N(C(=O)c3ccccc3
    )C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5    		 [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    42589
    TT6
    ZINC000035250884    		 1 C12 H11 N3 S InChI=1S/C12H11N3S/c1-8-1
    1(16-12(14)15-8)6-9-2-4-1
    0(7-13)5-3-9/h2-5H,6H2,1H
    3,(H2,14,15);
    GRAVLCQUTREOOB-UHFFFAOYSA-N    		 Cc1c(sc(n1)N)Cc2ccc(cc2)C#N; Cc1nc(N)sc1
    Cc2ccc(cc2)C#N    		 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile
    42590
    TT7    		 0 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-3-
    4(15-16(11,12)13)5(9)6(10
    ,2-8)14-3/h3-5,7-10H,1-2H
    2,(H2,11,12,13)/t3-,4-,5+
    ,6-/m1/s1;
    IPJUIZZQMKRPQG-ARQDHWQXSA-N    		 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)OP
    (=O)(O)O)O; OC[CH]1O[C](O)(CO)[CH](O)[CH
    ]1O[P](O)(O)=O; OC1(OC(C(C1O)OP(=O)(O)O)
    CO)CO; C(C1C(C(C(O1)(CO)O)O)OP(=O)(O)O)O
    ; OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[
    P](O)(O)=O    		 4-O-phosphono-beta-D-fructofuranose
    42591
    TT8
    CHEMBL2171174    		 1 C15 H22 N6 O5 S InChI=1S/C15H22N6O5S/c1-1
    7-12-9-13(19-5-18-12)21(6
    -20-9)14-11(23)10(22)8(26
    -14)4-27-3-2-7(16)15(24)2
    5/h5-8,10-11,14,22-23H,2-
    4,16H2,1H3,(H,24,25)(H,17
    ,18,19)/t7-,8+,10+,11+,14
    +/m0/s1;
    GEJILRRXJVSBCM-TWBCTODHSA-N    		 CNc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](N)C
    (O)=O)[CH](O)[CH]3O; O=C(O)C(N)CCSCC3OC(
    n2cnc1c(ncnc12)NC)C(O)C3O; CNc1c2c(ncn1)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[
    C@@H](C(=O)O)N)O)O; CNc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[
    C@H]3O; CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CS
    CCC(C(=O)O)N)O)O    		 (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid;
    S-(N6-Methyladenosyl)-L-homocysteine
    42592
    TT9    		 1 C9 H15 N3 O11 P2 S InChI=1S/C9H15N3O11P2S/c1
    0-4-1-2-12(8(16)11-4)7-5(
    14)6(15)9(3-13,26-7)22-25
    (20,21)23-24(17,18)19/h1-
    2,5-7,13-15H,3H2,(H,20,21
    )(H2,10,11,16)(H2,17,18,1
    9)/t5-,6+,7-,9+/m1/s1;
    KEAXZHZTGMHPPH-AYHNYZOXSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(S2)(CO)OP(=O)(O
    )OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]
    2S[C@](CO)(O[P](O)(=O)O[P](O)(O)=O)[C@@H
    ](O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2S[C](
    CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2
    O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](
    [C@@](S2)(CO)OP(=O)(O)OP(=O)(O)O)O)O    		 [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
    42593
    TTA    		 1 C24 H20 As InChI=1S/C24H20As/c1-5-13
    -21(14-6-1)25(22-15-7-2-8
    -16-22,23-17-9-3-10-18-23
    )24-19-11-4-12-20-24/h1-2
    0H/q+1;
    PJMJFVQKDBRMIP-UHFFFAOYSA-N    		 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccc
    cc4; c1c(cccc1)[As+](c2ccccc2)(c3ccccc3)
    c4ccccc4    		 TETRAPHENYL-ARSONIUM
    42594
    TTB
    CHEMBL275311
    DB02877
    ZINC000004475360    		 3 C24 H28 O2 InChI=1S/C24H28O2/c1-16(1
    4-17-6-8-18(9-7-17)22(25)
    26)19-10-11-20-21(15-19)2
    4(4,5)13-12-23(20,2)3/h6-
    11,14-15H,12-13H2,1-5H3,(
    H,25,26)/b16-14+;
    FOIVPCKZDPCJJY-JQIJEIRASA-N    		 CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)
    CCC3(C)C; C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc
    3c(c2)C(CCC3(C)C)(C)C; O=C(O)c1ccc(cc1)\
    C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C; CC(=C
    c1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(
    C)C; C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)
    C(C)(C)CCC3(C)C    		 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID;
    TTNPB
    42595
    TTC
    CHEMBL84
    DB01030
    ZINC000001611274    		 9 C23 H23 N3 O5 InChI=1S/C23H23N3O5/c1-4-
    23(30)16-8-18-20-12(9-26(
    18)21(28)15(16)11-31-22(2
    3)29)7-13-14(10-25(2)3)19
    (27)6-5-17(13)24-20/h5-8,
    27,30H,4,9-11H2,1-3H3/t23
    -/m0/s1;
    UCFGDBYHRUNTLO-QHCPKHFHSA-N    		 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(
    C)C)c(O)ccc5nc34)C2=O; CC[C]1(O)C(=O)OCC
    2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2
    =O; CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5c(
    ccc(c5CN(C)C)O)nc4C3=C2)O; CCC1(C2=C(COC
    1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=
    C2)O; O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc
    5c(cc3C4)c(c(O)cc5)CN(C)C    		 (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE;
    TOPOTECAN, HYCAMTIN
    42596
    TTD
    ZINC000263620723    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H28N4O15P2/c1
    -19-13-14-20(19,2)16(27)2
    2-18(29)24(14)12-4-8(10(3
    8-12)6-35-40(30,31)32)39-
    41(33,34)36-5-9-7(25)3-11
    (37-9)23(13)17(28)21-15(1
    9)26/h7-14,25H,3-6H2,1-2H
    3,(H,33,34)(H,21,26,28)(H
    ,22,27,29)(H2,30,31,32)/t
    7-,8-,9+,10+,11+,12+,13+,
    14-,19-,20+/m0/s1;
    LWAHHJJPLXBMFO-MQBJNLFFSA-N    		 C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4
    [C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O[P@@
    ](=O)(OC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O
    )O6)O)O)C; C[C]12[CH]3[CH]4N([CH]5C[CH](
    O[P](O)(=O)OC[CH]6O[CH](C[CH]6O)N3C(=O)N
    C1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C
    ]24C; C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H]
    (O[P@](O)(=O)OC[C@H]6O[C@H](C[C@@H]6O)N3
    C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)
    NC(=O)[C@]24C; CC12C3C4C1(C(=O)NC(=O)N4C
    5CC(C(O5)COP(=O)(O)O)OP(=O)(OCC6C(CC(N3C
    (=O)NC2=O)O6)O)O)C; O=C1NC(=O)C5(C4N1C2O
    C(C(O)C2)COP(=O)(O)OC6C(OC(N3C(=O)NC(=O)
    C5(C34)C)C6)COP(=O)(O)O)C    		 CIS-SYN CYCLOBUTANE THYMINE DIMER;
    [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H-1,4-EPOX Y-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TETRAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10-YL]METHYL DIHYDROGEN PHOSPHATE
    42597
    TTE
    ZINC000013531971    		 3 C11 H19 N2 O13 P3 InChI=1S/C11H19N2O13P3/c1
    -6-3-13(11(16)12-10(6)15)
    9-2-7(14)8(25-9)4-24-29(2
    2,23)26-28(20,21)5-27(17,
    18)19/h3,7-9,14H,2,4-5H2,
    1H3,(H,20,21)(H,22,23)(H,
    12,15,16)(H2,17,18,19)/t7
    -,8+,9+/m0/s1;
    HEDAITKJNKXWIZ-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP
    (=O)(CP(=O)(O)O)O)O; CC1=CN(C(=O)NC1=O)[
    C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@
    ](=O)(CP(=O)(O)O)O)O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)
    =O)O2)C(=O)NC1=O; O=P(O)(O)CP(=O)(O)OP(=
    O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O; C
    C1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=
    O)O[P@@](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=
    O    		 PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER
    42598
    TTF
    CHEMBL1236433
    DB04795
    ZINC000100004957    		 5 C8 H5 F3 O2 S InChI=1S/C8H5F3O2S/c9-8(1
    0,11)7(13)4-5(12)6-2-1-3-
    14-6/h1-3H,4H2;
    TXBBUSUXYMIVOS-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)CC(=O)C(F)(F)F; O=C(c1sccc
    1)CC(=O)C(F)(F)F; FC(F)(F)C(=O)CC(=O)c1s
    ccc1    		 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE;
    2-THENOYLTRIFLUOROACETONE
    42599
    TTG
    ZINC000022067027    		 3 C23 H25 N3 O6 InChI=1S/C23H25N3O6/c1-4-
    23(32,22(30)31)16-8-18-20
    -12(9-26(18)21(29)15(16)1
    1-27)7-13-14(10-25(2)3)19
    (28)6-5-17(13)24-20/h5-8,
    27-28,32H,4,9-11H2,1-3H3,
    (H,30,31)/t23-/m0/s1;
    DPQJTQJZJNYUEC-QHCPKHFHSA-N    		 CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)n
    c3C2=C1)CO)(C(=O)O)O; CC[C@@](O)(C(O)=O)
    C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc
    3C2=C1; O=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c
    1cc2CN3C(=O)C=4CO)CN(C)C)CC; CC[C](O)(C(
    O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)c
    cc4nc3C2=C1; CC[C@](C1=C(C(=O)N2Cc3cc4c(
    ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O    		 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROXY-BUTYRIC ACID;
    HYDROLYZED PRODUCT OF TOPOTECAN
    42600
    TTH    		 0 C20 H34 InChI=1/C20H34/c1-7-18(4)
    12-9-14-20(6)16-10-15-19(
    5)13-8-11-17(2)3/h7,11,14
    -15H,8-10,12-13,16H2,1-6H
    3/b18-7+,19-15+,20-14+;
    HSOYJGBJQAKCNA-CAIKYXSQBI    		 C/C=C(C)/CC/C=C(C)/CC\C=C(/C)CCC=C(C)C;
    C(=C/CCC(=C/C)/C)(\CC/C=C(/CC/C=C(\C)C)C
    )C; C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=
    C(C)C; CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C    		 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).