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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
    42201 TI9 13 C11 H12 N2 InChI=1S/C11H12N2/c1-3-10
    (9-12-7-1)5-6-11-4-2-8-13
    -11/h1,3,7,9,11,13H,2,4,8
    H2/t11-/m0/s1;
    YOOCTKCKTOXZCT-NSHDSACASA-N    		 C1CCNC1C#Cc2cnccc2; c1cc(cnc1)C#C[C@@H]2
    CCCN2; C1CN[CH](C1)C#Cc2cccnc2; C1CN[C@@
    H](C1)C#Cc2cccnc2; c1cc(cnc1)C#CC2CCCN2    		 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine
    42202 TIA
    CHEMBL1236300
    ZINC000006490945    		 1 C9 H12 N2 O4 S InChI=1S/C9H12N2O4S/c1-3-
    5(12)6(13)7(15-3)9-11-4(2
    -16-9)8(10)14/h2-3,5-7,12
    -13H,1H3,(H2,10,14)/t3-,5
    -,6-,7-/m1/s1;
    FQKJMVYTLPKRQR-SHUUEZRQSA-N    		 CC1C(C(C(O1)c2nc(cs2)C(=O)N)O)O; C[C@@H]
    1[C@H]([C@H]([C@@H](O1)c2nc(cs2)C(=O)N)O
    )O; C[CH]1O[CH]([CH](O)[CH]1O)c2scc(n2)C
    (N)=O; C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2
    scc(n2)C(N)=O; O=C(c1nc(sc1)C2OC(C(O)C2O
    )C)N    		 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
    42203 TIB
    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    		 S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C
    )C; C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)
    C)c23; CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(
    C)C; C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(
    C)C)c23; C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)C[
    N@]1CC=C(C)C    		 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
    42204 TIC
    CHEMBL833
    DB00208
    ZINC000019594599    		 1 C14 H14 Cl N S InChI=1S/C14H14ClNS/c15-1
    3-4-2-1-3-11(13)9-16-7-5-
    14-12(10-16)6-8-17-14/h1-
    4,6,8H,5,7,9-10H2;
    PHWBOXQYWZNQIN-UHFFFAOYSA-N    		 Clc1ccccc1CN3CCc2sccc2C3; c1ccc(c(c1)C[N
    @]2CCc3c(ccs3)C2)Cl; Clc1ccccc1CN2CCc3sc
    cc3C2; c1ccc(c(c1)CN2CCc3c(ccs3)C2)Cl    		 ticlopidine;
    5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
    42205 TID
    CHEMBL454681
    ZINC000000106364    		 1 C9 H7 N3 O2 S InChI=1S/C9H7N3O2S/c10-9-
    12-11-7(15-9)5-1-3-6(4-2-
    5)8(13)14/h1-4H,(H2,10,12
    )(H,13,14);
    LQHNMNCRCCSJQW-UHFFFAOYSA-N    		 Nc1sc(nn1)c2ccc(cc2)C(O)=O; c1cc(ccc1c2n
    nc(s2)N)C(=O)O; O=C(O)c2ccc(c1nnc(s1)N)c
    c2    		 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
    42206 TIE
    CHEMBL5433493
    ZINC000033273801    		 2 C26 H28 N6 O S InChI=1S/C26H28N6OS/c1-18
    -5-9-21(10-6-18)32-16-23-
    24(30-32)28-17-29-25(23)3
    1-13-3-4-20(15-31)26(33)2
    7-14-19-7-11-22(34-2)12-8
    -19/h5-12,16-17,20H,3-4,1
    3-15H2,1-2H3,(H,27,33)/t2
    0-/m1/s1;
    VWUOWUZLQDJSCV-HXUWFJFHSA-N    		 CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc
    34)c5ccc(C)cc5)cc1; CSc1ccc(CNC(=O)[C@@H
    ]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
    ; CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn
    (cc12)c1ccc(C)cc1; Cc1ccc(cc1)n2cc3c(n2)
    ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC; Cc1c
    cc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O
    )NCc5ccc(cc5)SC    		 (3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
    42207 TIF
    CHEMBL1809234
    ZINC000072179565    		 2 C26 H35 N5 O4 S InChI=1S/C26H35N5O4S/c1-1
    8(2)15-22(30-36(34,35)17-
    20-7-4-3-5-8-20)26(33)31-
    14-6-9-23(31)25(32)29-16-
    19-10-12-21(13-11-19)24(2
    7)28/h3-5,7-8,10-13,18,22
    -23,30H,6,9,14-17H2,1-2H3
    ,(H3,27,28)(H,29,32)/t22-
    ,23+/m1/s1;
    DQTHQWDHVZBQHX-PKTZIBPZSA-N    		 CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2
    CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N; O=C(NCc
    1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O
    )Cc2ccccc2)CC(C)C)CCC3; CC(C)CC(C(=O)N1C
    CCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc
    3ccccc3; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H
    ]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc3c
    cccc3)\N; CC(C)C[C@@H](N[S](=O)(=O)Cc1cc
    ccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(
    N)=N    		 N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    42208 TIG
    ZINC000058638474    		 0 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-5
    -6-15-12(13(17)18)7-9-8-1
    6-11-4-2-1-3-10(9)11/h1-4
    ,8,12,15-16H,5-7,14H2,(H,
    17,18)/t12-/m0/s1;
    UBMBKENWHLNSDC-LBPRGKRZSA-N    		 O=C(O)C(NCCN)Cc2c1ccccc1nc2; NCCN[CH](Cc
    1c[nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[n
    H]2)C[C@@H](C(=O)O)NCCN; c1ccc2c(c1)c(c[
    nH]2)CC(C(=O)O)NCCN; NCCN[C@@H](Cc1c[nH]
    c2ccccc12)C(O)=O    		 N-(2-aminoethyl)-L-tryptophan
    42209 TIH
    CHEMBL1236302
    DB03673
    ZINC000004141711    		 3 C7 H9 N O2 S InChI=1S/C7H9NO2S/c8-6(7(
    9)10)4-5-2-1-3-11-5/h1-3,
    6H,4,8H2,(H,9,10)/t6-/m0/
    s1;
    WTOFYLAWDLQMBZ-LURJTMIESA-N    		 N[C@@H](Cc1sccc1)C(O)=O; c1cc(sc1)C[C@@H
    ](C(=O)O)N; N[CH](Cc1sccc1)C(O)=O; c1cc(
    sc1)CC(C(=O)O)N; O=C(O)C(N)Cc1sccc1    		 BETA(2-THIENYL)ALANINE
    42210 TII
    ZINC000230471838    		 4 C16 H25 N3 O InChI=1S/C16H25N3O/c1-13(
    2)20-15-9-14(10-17-11-15)
    19-8-6-16(12-19)5-4-7-18(
    16)3/h9-11,13H,4-8,12H2,1
    -3H3/t16-/m1/s1;
    KVSRTRCOWRKRQB-MRXNPFEDSA-N    		 CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2; CN1
    CCCC12CN(CC2)c3cc(OC(C)C)cnc3; CC(C)Oc1c
    c(cnc1)N2CCC3(C2)CCCN3C; CC(C)Oc1cncc(c1
    )N2CC[C]3(CCCN3C)C2; CC(C)Oc1cc(cnc1)N2C
    C[C@@]3(C2)CCCN3C    		 (5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
    42211 TIJ
    CHEMBL5569276    		 1 C24 H17 N O4 InChI=1S/C24H17NO4/c26-16
    -10-20(27)24-21(28)12-22(
    29-23(24)11-16)18-14-25(1
    3-15-6-2-1-3-7-15)19-9-5-
    4-8-17(18)19/h1-12,14,26-
    27H,13H2;
    BMIWEBKOGMVKTC-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)
    c5ccccc35; c1ccc(cc1)Cn2cc(c3c2cccc3)C4=
    CC(=O)c5c(cc(cc5O4)O)O    		 5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
    42212 TIK
    CHEMBL323348
    DB13336
    ZINC000000391885    		 3 C10 H10 O4 InChI=1S/C10H10O4/c1-13-9
    (11)7-5-3-4-6-8(7)10(12)1
    4-2/h3-6H,1-2H3;
    NIQCNGHVCWTJSM-UHFFFAOYSA-N    		 COC(=O)c1ccccc1C(=O)OC dimethyl benzene-1,2-dicarboxylate;
    Dimethyl phthalate
    42213 TIL 2 C16 H13 Cr N O4 InChI=1S/C16H15NO4.Cr/c18
    -14-4-2-1-3-12(14)10-17-1
    3-7-5-11(9-15(13)19)6-8-1
    6(20)21;/h1-5,7,9-10,18-1
    9H,6,8H2,(H,20,21);/q;+3/
    p-2/b17-10+;;
    PQEURDOLYHRQIK-LZMXEPDESA-L    		 c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(
    =O)O; OC(=O)CCc1ccc2N|3=Cc4ccccc4O[Cr+]|
    3Oc2c1    		 [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)
    42214 TIM
    CHEMBL499
    DB00373
    ZINC000000002176    		 3 C13 H24 N4 O3 S InChI=1S/C13H24N4O3S/c1-1
    3(2,3)14-8-10(18)9-20-12-
    11(15-21-16-12)17-4-6-19-
    7-5-17/h10,14,18H,4-9H2,1
    -3H3/t10-/m0/s1;
    BLJRIMJGRPQVNF-JTQLQIEISA-N    		 CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O;
    CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2; OC(
    COc1nsnc1N2CCOCC2)CNC(C)(C)C; CC(C)(C)NC
    [CH](O)COc1nsnc1N2CCOCC2; CC(C)(C)NCC(CO
    c1c(nsn1)N2CCOCC2)O    		 (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;
    Timolol maleate
    42215 TIN
    CHEMBL29982
    ZINC000003973581    		 2 C32 H46 N2 O3 S InChI=1S/C32H46N2O3S/c1-4
    -5-19-34(20-17-25-12-7-6-
    8-13-25)23-26-15-16-28(29
    (22-26)27-14-10-9-11-24(2
    7)2)31(35)33-30(32(36)37)
    18-21-38-3/h9-11,14-16,22
    ,25,30H,4-8,12-13,17-21,2
    3H2,1-3H3,(H,33,35)(H,36,
    37)/t30-/m0/s1;
    GAQHYZNOMLXSEA-PMERELPUSA-N    		 CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C
    (=O)NC(CCSC)C(=O)O; CCCC[N@@](CCC1CCCCC1
    )Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC
    )C(=O)O; CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[
    CH](CCSC)C(O)=O)c(c2)c3ccccc3C; CCCCN(CC
    C1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O
    )c(c2)c3ccccc3C; O=C(O)C(NC(=O)c2ccc(cc2
    c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC    		 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID
    42216 TIO
    CHEMBL298827
    DB08626
    ZINC000003872336    		 3 C12 H15 N O3 S InChI=1S/C12H15NO3S/c14-1
    1(15)7-13-12(16)10(8-17)6
    -9-4-2-1-3-5-9/h1-5,10,17
    H,6-8H2,(H,13,16)(H,14,15
    )/t10-/m1/s1;
    LJJKNPQAGWVLDQ-SNVBAGLBSA-N    		 c1ccc(cc1)C[C@H](CS)C(=O)NCC(=O)O; OC(=O
    )CNC(=O)[C@@H](CS)Cc1ccccc1; O=C(O)CNC(=
    O)C(CS)Cc1ccccc1; OC(=O)CNC(=O)[CH](CS)C
    c1ccccc1; c1ccc(cc1)CC(CS)C(=O)NCC(=O)O    		 (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE;
    THIORPHAN
    42217 TIQ
    CHEMBL398435
    DB08816
    ZINC000028957444    		 4 C23 H28 F2 N6 O4 S InChI=1S/C23H28F2N6O4S/c1
    -2-7-36-23-27-21(26-15-9-
    12(15)11-3-4-13(24)14(25)
    8-11)18-22(28-23)31(30-29
    -18)16-10-17(35-6-5-32)20
    (34)19(16)33/h3-4,8,12,15
    -17,19-20,32-34H,2,5-7,9-
    10H2,1H3,(H,26,27,28)/t12
    -,15+,16+,17-,19-,20+/m0/
    s1;
    OEKWJQXRCDYSHL-FNOIDJSQSA-N    		 CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c
    4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O
    )c4n1; CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)
    O)OCCO)NC4CC4c5ccc(c(c5)F)F; CCCSc1nc(c2
    c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)
    O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F; CC
    CSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn(
    [CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1    		 Ticagrelor
    42218 TIR
    ZINC000103558110    		 6 C22 H29 N O6 InChI=1S/C22H29NO6/c1-11(
    6-7-15(24)18-17(26)10-23-
    21(18)27)8-12(2)19-14(4)2
    0-16(25)9-13(3)22(5,28-19
    )29-20/h6-9,12,14,16,19-2
    0,24-25H,10H2,1-5H3,(H,23
    ,27)/b7-6+,11-8+,18-15-/t
    12-,14-,16+,19-,20+,22+/m
    1/s1;
    ADEAEUKXVJOXIM-YNKBRHJSSA-N    		 C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O
    [C]3(C)O[CH]([CH]2C)[CH](O)C=C3C; CC1C2C
    (C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC
    3=O)O)C)C)O; C[C@H](\C=C(C)\C=C\C(O)=C1/
    C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@
    H]2C)[C@@H](O)C=C3C; C[C@H]1[C@H]2[C@H](
    C=C([C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=
    C\C(=C\3/C(=O)CNC3=O)\O)C)C)O    		 TIRANDAMYCIN E
    42219 TIS
    ZINC000058638475    		 0 C5 H11 N O5 InChI=1S/C5H11NO5/c1-5(9,
    10)11-2-3(6)4(7)8/h3,9-10
    H,2,6H2,1H3,(H,7,8)/t3-/m
    0/s1;
    DALCJGCDZOPHKZ-VKHMYHEASA-N    		 CC(O)(O)OCC(C(=O)O)N; O=C(O)C(N)COC(O)(O
    )C; CC(O)(O)OC[C@H](N)C(O)=O; CC(O)(O)OC
    [CH](N)C(O)=O; CC(O)(O)OC[C@@H](C(=O)O)N    		 O-(1,1-dihydroxyethyl)-L-serine
    42220 TIT
    CHEMBL112598
    ZINC000003925707    		 2 C32 H45 Br N6 O7 InChI=1S/C32H45BrN6O7/c1-
    18(2)14-24(29(34)42)37-30
    (43)20(5)36-27(41)15-26(4
    0)25(17-46-16-21-9-11-22(
    33)12-10-21)38-32(45)28(1
    9(3)4)39-31(44)23-8-6-7-1
    3-35-23/h6-13,18-20,24-26
    ,28,40H,14-17H2,1-5H3,(H2
    ,34,42)(H,36,41)(H,37,43)
    (H,38,45)(H,39,44)/t20-,2
    4-,25-,26-,28-/m0/s1;
    QXHNYZQKWOKULQ-QPGFMSSHSA-N    		 O=C(NC(C(=O)NC(C(O)CC(=O)NC(C(=O)NC(C(=O
    )N)CC(C)C)C)COCc1ccc(Br)cc1)C(C)C)c2nccc
    c2; CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@
    H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](
    NC(=O)c2ccccn2)C(C)C)C(N)=O; CC(C)CC(C(=
    O)N)NC(=O)C(C)NC(=O)CC(C(COCc1ccc(cc1)Br
    )NC(=O)C(C(C)C)NC(=O)c2ccccn2)O; CC(C)C[
    CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](COCc
    1ccc(Br)cc1)NC(=O)[CH](NC(=O)c2ccccn2)C(
    C)C)C(N)=O; CC(C)C[C@@H](C(=O)N)NC(=O)[C
    @H](C)NC(=O)C[C@@H]([C@H](COCc1ccc(cc1)B
    r)NC(=O)[C@H](C(C)C)NC(=O)c2ccccn2)O    		 N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE
    42221 TIU
    ZINC000004582770    		 8 C3 H6 N4 O3 InChI=1S/C3H6N4O3/c4-1(8)
    6-3(10)7-2(5)9/h(H6,4,5,6
    ,7,8,9,10);
    WNVQBUHCOYRLPA-UHFFFAOYSA-N    		 NC(=O)NC(=O)NC(N)=O; NC(NC(=O)NC(N)=O)=O
    ; C(=O)(N)NC(=O)NC(=O)N    		 tricarbonodiimidic diamide
    42222 TIV
    CHEMBL2103882
    DB12200
    ZINC000100016063    		 4 C23 H19 N3 O2 InChI=1S/C23H19N3O2/c27-2
    2-19(16-11-24-18-9-2-1-7-
    14(16)18)20(23(28)25-22)1
    7-12-26-10-4-6-13-5-3-8-1
    5(17)21(13)26/h1-3,5,7-9,
    11-12,19-20,24H,4,6,10H2,
    (H,25,27,28)/t19-,20-/m0/
    s1;
    UCEQXRCJXIVODC-PMACEKPBSA-N    		 c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)c4cn5
    c6c4cccc6CCC5; c1ccc2c(c1)c(c[nH]2)[C@H]
    3[C@@H](C(=O)NC3=O)c4cn5c6c4cccc6CCC5; O
    =C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c
    4cn5CCCc6cccc4c56; O=C1NC(=O)[CH]([CH]1c
    2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56    		 (3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;
    Tivantinib
    42223 TIW
    CHEMBL5426484
    ZINC000033273802    		 2 C26 H28 N6 O S InChI=1S/C26H28N6OS/c1-18
    -5-9-21(10-6-18)32-16-23-
    24(30-32)28-17-29-25(23)3
    1-13-3-4-20(15-31)26(33)2
    7-14-19-7-11-22(34-2)12-8
    -19/h5-12,16-17,20H,3-4,1
    3-15H2,1-2H3,(H,27,33)/t2
    0-/m0/s1;
    VWUOWUZLQDJSCV-FQEVSTJZSA-N    		 CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc
    34)c5ccc(C)cc5)cc1; Cc1ccc(cc1)n2cc3c(n2
    )ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc(cc5)SC
    ; CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn
    (cc12)c1ccc(C)cc1; Cc1ccc(cc1)n2cc3c(n2)
    ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC; CSc1
    ccc(CNC(=O)[C@H]2CCCN(C2)c3ncnc4nn(cc34)
    c5ccc(C)cc5)cc1    		 (3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
    42224 TIX 0 C20 H26 O7 InChI=1S/C20H26O7/c1-8-4-
    12(21)16(24)18(3)10(8)5-1
    3-19-7-26-20(25,17(18)19)
    15(23)9(2)11(19)6-14(22)2
    7-13/h8,10-11,13,15-17,23
    -25H,2,4-7H2,1,3H3/t8-,10
    +,11+,13-,15-,16-,17-,18-
    ,19-,20+/m1/s1;
    DOVPXPXYKBQEAK-BJTBSANGSA-N    		 CC1CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O
    )O3)O)(OC5)O)C)O; C[C@@H]1CC(=O)[C@H]([C
    @]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@
    H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O; C[
    CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O
    )C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25;
    C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C
    [C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O
    )OC[C@]34[C@@H]25    		 ailanthone
    42225 TIY
    CHEMBL66953
    ZINC000013132551    		 5 C11 H8 O5 InChI=1S/C11H8O5/c12-6-3-
    1-2-5-4-7(13)10(15)11(16)
    8(5)9(6)14/h1-4,13,15-16H
    ,(H,12,14);
    WDGFFVCWBZVLCE-UHFFFAOYSA-N    		 O=C2c1c(O)c(O)c(O)cc1C=CC=C2O; c1c2c(c(c
    (c1O)O)O)C(=O)C(=CC=C2)O; OC1=CC=Cc2cc(O
    )c(O)c(O)c2C1=O    		 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one;
    Purpurogallin
    42226 TIZ
    CHEMBL108358
    DB13243
    ZINC000004217560    		 17 C9 H12 N2 O5 S InChI=1S/C9H12N2O5S/c10-8
    (15)3-2-17-9(11-3)7-6(14)
    5(13)4(1-12)16-7/h2,4-7,1
    2-14H,1H2,(H2,10,15)/t4-,
    5-,6-,7-/m1/s1;
    FVRDYQYEVDDKCR-DBRKOABJSA-N    		 NC(=O)c1csc(n1)[CH]2O[CH](CO)[CH](O)[CH]
    2O; c1c(nc(s1)C2C(C(C(O2)CO)O)O)C(=O)N;
    c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    O)O)O)C(=O)N; NC(=O)c1csc(n1)[C@@H]2O[C@
    H](CO)[C@@H](O)[C@H]2O; O=C(c1nc(sc1)C2O
    C(C(O)C2O)CO)N    		 (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL;
    TIAZOFURIN
    42227 TJ0
    ZINC000032732014    		 1 C12 H11 F3 N2 O2 InChI=1S/C12H11F3N2O2/c13
    -12(14,15)9-4-2-1-3-8(9)1
    1(19)17-6-5-16-10(18)7-17
    /h1-4H,5-7H2,(H,16,18);
    JQOVYBILMPXMLQ-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2; O=C1C
    N(CCN1)C(=O)c1ccccc1C(F)(F)F; c1ccc(c(c1
    )C(=O)N2CCNC(=O)C2)C(F)(F)F    		 4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
    42228 TJ1
    ZINC000051690507    		 6 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c1-3(2)
    4-6-5(8)9-7-4/h3H,1-2H3,(
    H,6,7,8);
    MSHWTKGAZGNGGH-UHFFFAOYSA-N    		 C1(=O)NC(=NO1)C(C)C; CC(C)C1=NOC(=O)N1 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
    42229 TJ2
    CHEMBL4566706
    ZINC000095920980    		 2 C23 H23 Cl2 N3 O4 InChI=1S/C23H23Cl2N3O4/c1
    -23(2,3)27-21(30)20(28(12
    -29)11-13-4-6-14(24)7-5-1
    3)18-16-9-8-15(25)10-17(1
    6)26-19(18)22(31)32/h4-10
    ,12,20,26H,11H2,1-3H3,(H,
    27,30)(H,31,32)/t20-/m0/s
    1;
    ZAOJHZGIRKVCBH-FQEVSTJZSA-N    		 CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=
    O)O)Cl)N(Cc3ccc(cc3)Cl)C=O; CC(C)(C)NC(=
    O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3c
    c(Cl)ccc23)C(O)=O; CC(C)(C)NC(=O)C(c1c2c
    cc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=
    O; CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=
    O)c2c([nH]c3cc(Cl)ccc23)C(O)=O; Clc1ccc(
    cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=
    O)NC(C)(C)C    		 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
    42230 TJ3 1 C17 H15 Cl N6 O InChI=1S/C17H15ClN6O/c1-9
    -5-10(2)24(23-9)17-19-8-1
    3(18)16(22-17)20-12-3-4-1
    4-11(6-12)7-15(25)21-14/h
    3-6,8H,7H2,1-2H3,(H,21,25
    )(H,19,20,22);
    UHUDVGHKSUEYOT-UHFFFAOYSA-N    		 Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4
    c3)n2; Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3
    )CC(=O)N4)Cl)C    		 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
    42231 TJ4
    ZINC000026444315    		 4 C7 H8 N2 O3 InChI=1S/C7H8N2O3/c1-3-4(
    2)8-7(12)9-5(3)6(10)11/h1
    -2H3,(H,10,11)(H,8,9,12);
    ZXECTTZQEACQGR-UHFFFAOYSA-N    		 CC1=NC(=O)NC(=C1C)C(O)=O; O=C1NC(=C(C(=N
    1)C)C)C(O)=O; CC1=C(NC(=O)N=C1C)C(=O)O    		 5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
    42232 TJ5 3 C18 H17 N O4 InChI=1S/C18H17NO4/c20-17
    (21)16-10-15(11-19-16)23-
    18(22)14-8-6-13(7-9-14)12
    -4-2-1-3-5-12/h1-9,15-16,
    19H,10-11H2,(H,20,21)/t15
    -,16-/m0/s1;
    GCIZCIZLSHSWDS-HOTGVXAUSA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)
    O; OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)
    c3ccccc3; c1ccc(cc1)c2ccc(cc2)C(=O)O[C@H
    ]3C[C@H](NC3)C(=O)O; OC(=O)[C@@H]1C[C@@H
    ](CN1)OC(=O)c2ccc(cc2)c3ccccc3    		 (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
    42233 TJ7 3 C16 H20 N2 O7 S2 InChI=1S/C16H20N2O7S2/c1-
    15(2)10(13(23)24)17-14(27
    -15)16(7-19,25-3)18-11(20
    )9(12(21)22)8-4-5-26-6-8/
    h4-7,9-10,14,17H,1-3H3,(H
    ,18,20)(H,21,22)(H,23,24)
    /t9-,10+,14-,16+/m1/s1;
    DGNYADVSOUQAEQ-LCFNMQHZSA-N    		 CO[C](NC(=O)[CH](C(O)=O)c1cscc1)(C=O)[CH
    ]2N[CH](C(O)=O)C(C)(C)S2; CO[C@@](NC(=O)
    [C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H]
    (C(O)=O)C(C)(C)S2; O=CC(OC)(C1SC(C(N1)C(
    O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2; CC1(C(
    NC(S1)C(C=O)(NC(=O)C(c2ccsc2)C(=O)O)OC)C
    (=O)O)C; CC1([C@@H](N[C@H](S1)[C@@](C=O)
    (NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C    		 (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid;
    temocillin
    42234 TJ8 3 C16 H11 Br N2 O InChI=1S/C16H11BrN2O/c17-
    15-10-14(7-6-13(15)11-20)
    19-9-8-18-16(19)12-4-2-1-
    3-5-12/h1-11H;
    XAZQMNNYMHQXBB-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C=O; Brc1
    cc(ccc1C=O)n2ccnc2c3ccccc3    		 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde;
    LvD1009
    42235 TJ9
    CHEMBL3646788
    ZINC000004245272    		 4 C9 H10 N4 O S2 InChI=1S/C9H10N4OS2/c1-4-
    7(6-3-15-8(10)13-6)16-9(1
    1-4)12-5(2)14/h3H,1-2H3,(
    H2,10,13)(H,11,12,14);
    HJVCYSMRXGHUDT-UHFFFAOYSA-N    		 CC(=O)Nc1sc(c(C)n1)c2csc(N)n2; Cc1c(sc(n
    1)NC(=O)C)c2csc(n2)N    		 ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
    42236 TJA
    ZINC000020442442    		 1 C6 H10 N4 InChI=1S/C6H10N4/c1-5-8-9
    -6-4-7-2-3-10(5)6/h7H,2-4
    H2,1H3;
    WRGHYZWPWNOJEF-UHFFFAOYSA-N    		 Cc1nnc2CNCCn12; Cc1nnc2n1CCNC2 (4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
    42237 TJB 1 C16 H11 Cl N2 O InChI=1S/C16H11ClN2O/c17-
    15-10-14(7-6-13(15)11-20)
    19-9-8-18-16(19)12-4-2-1-
    3-5-12/h1-11H;
    ZMPWFMLHEAZXIS-UHFFFAOYSA-N    		 c1ccc(cc1)c2nccn2c3ccc(c(c3)Cl)C=O; Clc1
    cc(ccc1C=O)n2ccnc2c3ccccc3    		 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde;
    LvD1017
    42238 TJC 2 C31 H33 Cl N2 O4 InChI=1S/C31H33ClN2O4/c1-
    19-20(2)34(17-22-8-12-26(
    32)28(14-22)38-18-29(35)3
    6)27-13-9-23(15-25(19)27)
    30(37)33-16-21-6-10-24(11
    -7-21)31(3,4)5/h6-15H,16-
    18H2,1-5H3,(H,33,37)(H,35
    ,36);
    QBNWQJLTDJWRLS-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc
    1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C; Cc1n(Cc2c
    cc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NC
    c4ccc(cc4)C(C)(C)C; Cc1c(n(c2c1cc(cc2)C(
    =O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(
    =O)O)Cl)C    		 {5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
    42239 TJD
    ZINC000238342306    		 4 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c1-15-
    9(13)8-6-4-2-3-5-7(6)11-1
    0(14)12-8/h2-5H,1H3,(H,11
    ,12,14);
    LUWXFZYTFMIZSY-UHFFFAOYSA-N    		 COC(=O)C1=NC(=O)Nc2ccccc12; N2=C(C(=O)OC
    )c1c(cccc1)NC2=O; COC(=O)C1=NC(=O)Nc2c1c
    ccc2    		 methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
    42240 TJE
    CHEMBL4483485
    ZINC000263621198    		 2 C24 H31 N2 O7 P InChI=1S/C24H31N2O7P/c1-1
    6(27)25-22(14-19-9-12-21(
    28)13-10-19)23(29)26-17(2
    )34(32,33)15-20(24(30)31)
    11-8-18-6-4-3-5-7-18/h3-7
    ,9-10,12-13,17,20,22,28H,
    8,11,14-15H2,1-2H3,(H,25,
    27)(H,26,29)(H,30,31)(H,3
    2,33)/t17-,20-,22+/m1/s1;
    WUDUKXMVLMXYCW-ZNLUXHQJSA-N    		 C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)
    P(=O)(C[C@@H](CCc2ccccc2)C(=O)O)O; C[CH]
    (NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)[P](O)(
    =O)C[CH](CCc2ccccc2)C(O)=O; CC(NC(=O)C(C
    c1ccc(cc1)O)NC(=O)C)P(=O)(CC(CCc2ccccc2)
    C(=O)O)O; C[C@H](NC(=O)[C@H](Cc1ccc(O)cc
    1)NC(C)=O)[P](O)(=O)C[C@@H](CCc2ccccc2)C
    (O)=O; O=C(O)C(CCc1ccccc1)CP(=O)(O)C(NC(
    =O)C(NC(=O)C)Cc2ccc(O)cc2)C    		 (2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid;
    Acetyl-Tyr-Ala-Y(PO2CH2)-homoPhe-OH
    42241 TJF
    CHEMBL2312191
    ZINC000095593936    		 2 C21 H21 N7 O2 S InChI=1S/C21H21N7O2S/c1-1
    3-18(31-21(23-2)25-13)17-
    15(11-22)12-24-20(27-17)2
    6-16-5-3-4-14(10-16)19(29
    )28-6-8-30-9-7-28/h3-5,10
    ,12H,6-9H2,1-2H3,(H,23,25
    )(H,24,26,27);
    UFUGKBGESCNADR-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O
    )N4CCOCC4)C#N; CNc1sc(c(C)n1)c2nc(Nc3ccc
    c(c3)C(=O)N4CCOCC4)ncc2C#N; O=C(N1CCOCC1
    )c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC    		 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
    42242 TJG
    CHEMBL5285108    		 2 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-21
    (2,26)16-6-8-17(9-7-16)23
    -20(25)15-11-14-5-10-18(1
    3-3-4-13)24-19(14)22-12-1
    5/h5,10-13,16-17,26H,3-4,
    6-9H2,1-2H3,(H,23,25)/t16
    -,17-;
    VEKOTFOGNGVLSE-QAQDUYKDSA-N    		 c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC
    2)nc3n4; CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c
    2cnc3nc(ccc3c2)C4CC4; CC(C)(O)[C@H]1CC[C
    @@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4; CC
    (C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC
    4)O    		 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
    42243 TJH
    CHEMBL3356536
    ZINC000213030339    		 1 C25 H22 Cl N3 O3 InChI=1S/C25H22ClN3O3/c26
    -14-8-9-16-19(12-14)29-18
    -6-2-1-4-15(18)24(16)28-1
    1-10-27-20-13-22(31)23-17
    (25(20)32)5-3-7-21(23)30/
    h3,5,7-9,12-13,27,30H,1-2
    ,4,6,10-11H2,(H,28,29);
    QOYHHKMVCBONOU-UHFFFAOYSA-N    		 Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4
    nc5cc(Cl)ccc35; c1cc2c(c(c1)O)C(=O)C=C(C
    2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl; O=C1C=
    C(C(=O)c2cccc(O)c12)NCCNc3c5c(nc4c3CCCC4
    )cc(Cl)cc5    		 2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione
    42244 TJI
    ZINC000005856647    		 1 C6 H11 Br O2 InChI=1S/C6H11BrO2/c1-3-9
    -6(8)5(2)4-7/h5H,3-4H2,1-
    2H3/t5-/m0/s1;
    VTORDCJYLAYUQF-YFKPBYRVSA-N    		 CCOC(=O)[C@@H](C)CBr; CCOC(=O)C(C)CBr; C
    COC(=O)[CH](C)CBr    		 ethyl 3-bromanyl-2-methyl-propanoate;
    Ethyl 2-(bromomethyl)acrylate (precursor)
    42245 TJJ
    ZINC000001690468    		 4 C5 H4 N2 O3 InChI=1S/C5H4N2O3/c8-4(9)
    3-1-2-6-5(10)7-3/h1-2H,(H
    ,8,9)(H,6,7,10);
    OEPPJKDEBZBNNG-UHFFFAOYSA-N    		 C1=C(NC(=O)N=C1)C(=O)O; O=C1N=CC=C(N1)C(
    O)=O; OC(=O)C1=CC=NC(=O)N1    		 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
    42246 TJK 1 C16 H9 Br2 F N2 O InChI=1S/C16H9Br2FN2O/c17
    -11-2-4-15(19)13(7-11)16-
    20-5-6-21(16)12-3-1-10(9-
    22)14(18)8-12/h1-9H;
    SJZKTIPXGWBWIM-UHFFFAOYSA-N    		 Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3; c
    1cc(c(cc1n2ccnc2c3cc(ccc3F)Br)Br)C=O    		 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde;
    PC2068B
    42247 TJL
    ZINC000040454016    		 3 C8 H7 N3 O InChI=1S/C8H7N3O/c9-7-3-1
    -6(2-4-7)8-10-5-11-12-8/h
    1-5H,9H2;
    LKIGQRFSSGGKQW-UHFFFAOYSA-N    		 c1cc(ccc1c2ncno2)N; Nc1ccc(cc1)c2oncn2;
    Nc1ccc(cc1)c1ncno1    		 4-(1,2,4-oxadiazol-5-yl)aniline
    42248 TJM
    CHEMBL3337972
    ZINC000212414945    		 2 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-5-
    3-7(6(2)15-5)8-4-9(10(11)
    14)13-12-8/h3-4H,1-2H3,(H
    2,11,14)(H,12,13);
    KLVHCUPVBQYXJT-UHFFFAOYSA-N    		 O=C(N)c2nnc(c1cc(sc1C)C)c2; Cc1sc(C)c(c1
    )c2[nH]nc(c2)C(N)=O; Cc1cc(c(s1)C)c2cc(n
    [nH]2)C(=O)N    		 5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
    42249 TJO 2 C33 H37 Cl N2 O4 InChI=1S/C33H37ClN2O4/c1-
    19-21(3)36(18-23-8-14-28(
    34)30(16-23)40-22(4)32(38
    )39)29-15-11-25(17-27(19)
    29)31(37)35-20(2)24-9-12-
    26(13-10-24)33(5,6)7/h8-1
    7,20,22H,18H2,1-7H3,(H,35
    ,37)(H,38,39)/t20-,22-/m1
    /s1;
    NPMSSJHJPGMEJW-IFMALSPDSA-N    		 C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)
    C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)
    C; C[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C
    @H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C
    (C)(C)C; Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C
    )c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@H](C
    )C(=O)O)Cl)C; CC(C)(C)c1ccc(cc1)C(C)NC(=
    O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c
    1)c(C)c2C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c
    3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)
    O)Cl)C    		 (2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
    42250 TJP
    ZINC000000331877    		 4 C6 H6 N2 O3 InChI=1S/C6H6N2O3/c1-11-5
    (9)4-2-3-7-6(10)8-4/h2-3H
    ,1H3,(H,7,8,10);
    BJFHABUKRPPLGH-UHFFFAOYSA-N    		 O=C1NC(C(=O)OC)=CC=N1; COC(=O)C1=CC=NC(=
    O)N1    		 methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate
    42251 TJQ
    ZINC000008982702    		 2 C20 H24 N2 O5 InChI=1S/C20H24N2O5/c1-5-
    22(10-14-7-8-15-16(9-14)2
    7-11-26-15)19(23)18-12(3)
    17(13(4)21-18)20(24)25-6-
    2/h7-9,21H,5-6,10-11H2,1-
    4H3;
    MTVMTCROAUSHKU-UHFFFAOYSA-N    		 CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc
    3OCOc3c2; CCN(Cc1ccc2c(c1)OCO2)C(=O)c3c(
    c(c([nH]3)C)C(=O)OCC)C    		 ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxylate
    42252 TJR 1 C21 H43 O7 P InChI=1S/C21H43O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h2
    0,22H,2-19H2,1H3,(H2,24,2
    5,26)/t20-/m1/s1;
    LAYXSTYJRSVXIH-HXUWFJFHSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P
    ](O)(O)=O; CCCCCCCCCCCCCCCCCC(=O)OC[C@@H
    ](O)CO[P](O)(O)=O; CCCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)(O)O)O    		 [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate
    42253 TJS
    ZINC000012243743    		 4 C9 H10 N2 O3 InChI=1S/C9H10N2O3/c12-8(
    13)7-5-3-1-2-4-6(5)10-9(1
    4)11-7/h1-4H2,(H,12,13)(H
    ,10,11,14);
    STARWXDKVTUOKH-UHFFFAOYSA-N    		 OC(=O)C1=NC(=O)NC2=C1CCCC2; C1CCC2=C(C1)
    C(=NC(=O)N2)C(=O)O; C1CCCC2=C1NC(N=C2C(O
    )=O)=O    		 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
    42254 TJU 0 C9 H17 N4 O7 P InChI=1S/C9H17N4O7P/c1-12
    -4-13(9(15)11-8(12)10)7-2
    -5(14)6(20-7)3-19-21(16,1
    7)18/h5-7,14H,2-4H2,1H3,(
    H2,10,11,15)(H2,16,17,18)
    /t5-,6+,7+/m0/s1;
    DIYNYEYZCDSJGH-RRKCRQDMSA-N    		 CN1CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)
    COP(=O)(O)O)O; CN1CN([C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2)C(=O)N=C1N; CN1CN([C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=
    C1N; CN1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(
    O)O)O    		 [(2~{R},3~{S},5~{R})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{H}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    42255 TJV
    ZINC000000158467    		 2 C8 H7 N O2 S InChI=1S/C8H7NO2S/c9-8(12
    )5-1-2-6-7(3-5)11-4-10-6/
    h1-3H,4H2,(H2,9,12);
    YHXXBQMLJHUUJU-UHFFFAOYSA-N    		 c1cc2c(cc1C(=S)N)OCO2; NC(=S)c1ccc2OCOc2
    c1; c2c1OCOc1ccc2C(N)=S    		 1,3-benzodioxole-5-carbothioamide
    42256 TJW
    CHEMBL5081039    		 1 C34 H45 N7 O5 S InChI=1S/C34H45N7O5S/c1-4
    7(45,46)40-20-8-11-27(23-
    40)38-34(44)30(19-16-24-9
    -4-2-5-10-24)39-32(42)26-
    17-14-25(15-18-26)21-36-3
    3(43)29-22-37-41(31(29)35
    )28-12-6-3-7-13-28/h3,6-7
    ,12-15,17-18,22,24,27,30H
    ,2,4-5,8-11,16,19-21,23,3
    5H2,1H3,(H,36,43)(H,38,44
    )(H,39,42)/t27-,30-/m0/s1;
    GODYJVJUBKYVOU-FIBWVYCGSA-N    		 C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](C
    CC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c
    5ccccc5)cc3; CS(=O)(=O)N1CCCC(C1)NC(=O)C
    (CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn
    (c4N)c5ccccc5; C[S](=O)(=O)N1CCC[CH](C1)
    NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O
    )c4cnn(c4N)c5ccccc5)cc3; CS(=O)(=O)N1CCC
    [C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c
    3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5    		 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide;
    5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    inhibitor SR159
    42257 TJX
    ZINC000036243342    		 2 C8 H9 N3 InChI=1S/C8H9N3/c9-6-7-1-
    3-11-4-2-10-8(11)5-7/h1-5
    H,6,9H2;
    JOQDUOWWWPMEHJ-UHFFFAOYSA-N    		 NCc1cc2nccn2cc1; c1cn2ccnc2cc1CN; NCc1cc
    n2ccnc2c1    		 1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
    42258 TJY
    CHEMBL5268767
    ZINC000009777164    		 4 C9 H6 N2 O3 InChI=1S/C9H6N2O3/c12-8(1
    3)7-5-3-1-2-4-6(5)10-9(14
    )11-7/h1-4H,(H,12,13)(H,1
    0,11,14);
    JMRRYHBZGAQICA-UHFFFAOYSA-N    		 OC(=O)C1=NC(=O)Nc2ccccc12; c1ccc2c(c1)C(
    =NC(=O)N2)C(=O)O; O=C2N=C(C(=O)O)c1c(ccc
    c1)N2    		 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
    42259 TJZ 1 C35 H44 N8 O4 S InChI=1S/C35H44N8O4S/c1-4
    8(46,47)42-20-8-11-28(23-
    42)40-35(45)31(19-16-25-9
    -4-2-5-10-25)41-34(44)27-
    17-14-26(15-18-27)21-36-3
    2-30-22-39-43(33(30)38-24
    -37-32)29-12-6-3-7-13-29/
    h3,6-7,12-15,17-18,22,24-
    25,28,31H,2,4-5,8-11,16,1
    9-21,23H2,1H3,(H,40,45)(H
    ,41,44)(H,36,37,38)/t28-,
    31+/m1/s1;
    CULJRLFFBRSDOM-MVSFAKPFSA-N    		 CS(=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2
    CCCCC2)NC(=O)c3ccc(cc3)CNc4c5cnn(c5ncn4)
    c6ccccc6; C[S](=O)(=O)N1CCC[C@H](C1)NC(=
    O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5
    n(ncc45)c6ccccc6)cc3; CS(=O)(=O)N1CCCC(C
    1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNc
    4c5cnn(c5ncn4)c6ccccc6; C[S](=O)(=O)N1CC
    C[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3c
    cc(CNc4ncnc5n(ncc45)c6ccccc6)cc3    		 ~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
    42260 TK0 7 C37 H34 N6 O2 S2 InChI=1S/C37H34N6O2S2/c44
    -34(12-8-26-3-1-15-38-21-
    26)39-16-13-25-5-9-28(10-
    6-25)33-20-31-35(41-24-42
    -37(31)47-33)43-17-2-4-30
    (23-43)36(45)40-22-27-7-1
    1-32-29(19-27)14-18-46-32
    /h1,3,5-12,14-15,18-21,24
    ,30H,2,4,13,16-17,22-23H2
    ,(H,39,44)(H,40,45)/b12-8
    +/t30-/m0/s1;
    XNJMWNJMIWAGCW-CRZWDPOYSA-N    		 c1cc(cnc1)/C=C/C(=O)NCCc2ccc(cc2)c3cc4c(
    ncnc4s3)N5CCC[C@@H](C5)C(=O)NCc6ccc7c(c6
    )ccs7; O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[
    C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\
    c7cccnc7; O=C(NCc1ccc2sccc2c1)C1CCCN(C1)
    c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccn
    c2)cc1; c1cc(cnc1)C=CC(=O)NCCc2ccc(cc2)c
    3cc4c(ncnc4s3)N5CCCC(C5)C(=O)NCc6ccc7c(c
    6)ccs7; O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC
    [CH](C4)C(=O)NCc5ccc6sccc6c5)c3c2)C=Cc7c
    ccnc7    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
    42261 TK1
    ZINC000036958059    		 1 C24 H20 N4 O5 S InChI=1S/C24H20N4O5S/c1-3
    4(31,32)17-7-5-16(6-8-17)
    33-21-13-20-19(26-24(27-2
    0)18-4-2-3-11-25-18)12-15
    (21)14-28-22(29)9-10-23(2
    8)30/h2-8,11-13H,9-10,14H
    2,1H3,(H,26,27);
    IPZLCOKXDRIZBC-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(cc1)Oc2cc3c(cc2CN4C(=O)C
    CC4=O)[nH]c(n3)c5ccccn5; O=S(=O)(c5ccc(O
    c3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=
    O)cc5)C; C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]
    c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1    		 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
    42262 TK2
    CHEMBL4803996    		 2 C30 H30 N4 O InChI=1S/C30H30N4O/c1-22-
    25(13-8-14-27(22)24-11-6-
    3-7-12-24)21-35-26-15-16-
    29-33-28(19-31)30(34(29)2
    0-26)32-18-17-23-9-4-2-5-
    10-23/h2-16,20,32H,17-19,
    21,31H2,1H3;
    SGTXGDZSUFYBPM-UHFFFAOYSA-N    		 Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCC
    c5ccccc5)CN; Cc1c(COc2ccc3nc(CN)c(NCCc4c
    cccc4)n3c2)cccc1c5ccccc5    		 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
    42263 TK3 1 C36 H52 O3 InChI=1S/C36H52O3/c1-23(6
    -4-8-30(37)22-36-19-26-14
    -27(20-36)16-28(15-26)21-
    36)31-11-12-32-29(7-5-13-
    35(31,32)3)10-9-25-17-33(
    38)24(2)34(39)18-25/h9-10
    ,23,26-28,30-34,37-39H,2,
    5-7,11-22H2,1,3H3/b29-10+
    /t23-,26-,27+,28-,30+,31-
    ,32+,33-,34-,35-,36-/m1/s
    1;
    UFJLHOSCLNTAFF-ICORUNMPSA-N    		 C[C@H](CC#C[C@@H](CC12CC3CC(C1)CC(C3)C2)
    O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[
    C@H](C(=C)[C@@H](C6)O)O)C; C[CH](CC#C[CH
    ](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(
    CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6;
    C[C@H](CC#C[C@H](O)CC12CC3CC(CC(C3)C1)C2
    )[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@
    @H](O)C(=C)[C@H](O)C6; CC(CC#CC(CC12CC3C
    C(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C
    (=C)C(C6)O)O)C; OC6C(=C)\C(O)C/C(=C\C=C4
    /CCCC5(C)C(C(C)CC#CC(O)CC23CC1CC(CC(C1)C
    2)C3)CCC45)C6    		 (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42264 TK4 2 C12 H11 N O7 S2 InChI=1S/C12H11NO7S2/c1-7
    (14)13-10-6-5-8-9(12(10)2
    2(18,19)20)3-2-4-11(8)21(
    15,16)17/h2-6H,1H3,(H,13,
    14)(H,15,16,17)(H,18,19,2
    0);
    WGOQGHNONXFNJQ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=
    O)O; CC(=O)Nc1ccc2c(cccc2[S](O)(=O)=O)c1
    [S](O)(=O)=O; O=S(=O)(O)c1cccc2c1ccc(NC(
    =O)C)c2S(=O)(=O)O    		 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
    42265 TK5 1 C34 H45 N7 O5 S InChI=1S/C34H45N7O5S/c1-4
    7(45,46)40-20-8-11-27(23-
    40)38-34(44)30(19-16-24-9
    -4-2-5-10-24)39-32(42)26-
    17-14-25(15-18-26)21-36-3
    3(43)29-22-37-41(31(29)35
    )28-12-6-3-7-13-28/h3,6-7
    ,12-15,17-18,22,24,27,30H
    ,2,4-5,8-11,16,19-21,23,3
    5H2,1H3,(H,36,43)(H,38,44
    )(H,39,42)/t27-,30+/m1/s1;
    GODYJVJUBKYVOU-OFSOJUDTSA-N    		 CS(=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2
    CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)
    c5ccccc5; CS(=O)(=O)N1CCCC(C1)NC(=O)C(CC
    C2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4
    N)c5ccccc5; C[S](=O)(=O)N1CCC[C@H](C1)NC
    (=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)
    c4cnn(c4N)c5ccccc5)cc3; C[S](=O)(=O)N1CC
    C[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3c
    cc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    42266 TK6 1 C14 H18 O2 InChI=1S/C14H18O2/c15-14(
    16)10-11-7-8-12-5-3-1-2-4
    -6-13(12)9-11/h7-9H,1-6,1
    0H2,(H,15,16);
    UEYHGMIMELXAJU-UHFFFAOYSA-N    		 OC(=O)Cc1ccc2CCCCCCc2c1; c1cc2c(cc1CC(=O
    )O)CCCCCC2; O=C(O)Cc1cc2CCCCCCc2cc1    		 (5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
    42267 TK7 6 C34 H52 N3 O11 P S InChI=1S/C34H52N3O11PS/c1
    -5-24(6-2)20-37(50(41,42)
    28-15-11-26(35)12-16-28)2
    1-31(38)30(36-34(39)48-32
    -22-44-33-29(32)17-18-43-
    33)19-25-9-13-27(14-10-25
    )45-23-49(40,46-7-3)47-8-
    4/h9-16,24,29-33,38H,5-8,
    17-23,35H2,1-4H3,(H,36,39
    )/t29-,30-,31+,32-,33+/m0
    /s1;
    BEYLPLHLWVCWJA-NKVOBILMSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc(N)cc4)cc1)OCC; CCC(CC)CN
    (CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O
    C2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc(cc4)N; CCO[P](=O)(COc1c
    cc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[C
    H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)
    cc1)OCC; C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)
    NC(=O)OC2COC3C2CCO3)(CN(CC(CC)CC)S(c4ccc
    (cc4)N)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    42268 TK8
    ZINC000008551175    		 1 C5 H10 O6 InChI=1S/C5H10O6/c6-1-2(7
    )3(8)4(9)5(10)11/h2-4,6-9
    H,1H2,(H,10,11)/t2-,3+,4-
    /m1/s1;
    QXKAIJAYHKCRRA-FLRLBIABSA-N    		 OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O; C(C(
    C(C(C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH]
    (O)C(O)=O; C([C@H]([C@@H]([C@H](C(=O)O)O
    )O)O)O    		 D-xylonic acid;
    (2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid;
    (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid;
    xylonic acid
    42269 TK9
    CHEMBL5077503
    ZINC000575440733    		 3 C21 H22 F3 N O4 InChI=1S/C21H22F3NO4/c1-3
    -14(20(27)28)10-13-4-6-15
    (7-5-13)19(26)25-12-16-8-
    9-17(29-2)11-18(16)21(22,
    23)24/h4-9,11,14H,3,10,12
    H2,1-2H3,(H,25,26)(H,27,2
    8)/t14-/m1/s1;
    VPAHYLNIDWFBPW-CQSZACIVSA-N    		 CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F
    )(F)F)C(O)=O; CC[C@H](Cc1ccc(cc1)C(=O)NC
    c2ccc(OC)cc2C(F)(F)F)C(O)=O; CC[C@H](Cc1
    ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O
    )O; CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(
    F)F)OC)C(=O)O    		 (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
    42270 TKA 1 C35 H50 O3 InChI=1S/C35H50O3/c1-22(6
    -4-8-33(38)35-19-25-14-26
    (20-35)16-27(15-25)21-35)
    29-11-12-30-28(7-5-13-34(
    29,30)3)10-9-24-17-31(36)
    23(2)32(37)18-24/h9-10,22
    ,25-27,29-33,36-38H,2,5-7
    ,11-21H2,1,3H3/b28-10+/t2
    2-,25-,26+,27-,29-,30+,31
    -,32-,33-,34-,35-/m1/s1;
    RDOXAQMJPJCGHT-KJUWVWBVSA-N    		 CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4
    (CCCC5=CC=C6CC(C(=C)C(C6)O)O)C; C[CH](CC
    #C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH
    ]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)
    C6; C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C
    1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6
    C[C@@H](O)C(=C)[C@H](O)C6; OC6C(=C)\C(O)
    C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)C23CC1
    CC(CC(C1)C2)C3)CCC45)C6; C[C@H](CC#C[C@H
    ](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\
    5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](
    C6)O)O)C    		 (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42271 TKB 1 C29 H43 N7 O5 S InChI=1S/C29H43N7O5S/c1-3
    5-26(30)24(18-32-35)28(38
    )31-17-21-10-13-22(14-11-
    21)27(37)34-25(15-12-20-7
    -4-3-5-8-20)29(39)33-23-9
    -6-16-36(19-23)42(2,40)41
    /h10-11,13-14,18,20,23,25
    H,3-9,12,15-17,19,30H2,1-
    2H3,(H,31,38)(H,33,39)(H,
    34,37)/t23-,25+/m1/s1;
    MPUYKAMJRIAPDD-NOZRDPDXSA-N    		 Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)NC(CCC3
    CCCCC3)C(=O)NC4CCCN(C4)S(=O)(=O)C)N; Cn1
    ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCC
    C3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N;
    Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)N[C@@H]
    (CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)S(=O)(=
    O)C)N; Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@
    @H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](
    C)(=O)=O)c1N    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
    42272 TKC 1 C15 H23 N6 O16 P3 InChI=1S/C15H23N6O16P3/c1
    6-6(15(25)26)1-2-8(22)35-
    39(29,30)37-40(31,32)36-3
    8(27,28)33-3-7-10(23)11(2
    4)14(34-7)21-5-20-9-12(17
    )18-4-19-13(9)21/h4-7,10-
    11,14,23-24H,1-3,16H2,(H,
    25,26)(H,27,28)(H,29,30)(
    H,31,32)(H2,17,18,19)/t6-
    ,7-,10-,11+,14-/m1/s1;
    QSUGRYKGICURGW-CMYFRRJGSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OC(=O)CCC(C(=O)O)N)O)O)
    N; N[CH](CCC(=O)O[P](O)(=O)O[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)OC(=O)CC[C@H](C(=O)O)N)O)
    O)N; N[C@H](CCC(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23)C(O)=O    		 (2~{R})-5-[[[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
    42273 TKD 1 C36 H52 O3 InChI=1S/C36H52O3/c1-23(6
    -4-8-30(37)22-36-19-26-14
    -27(20-36)16-28(15-26)21-
    36)31-11-12-32-29(7-5-13-
    35(31,32)3)10-9-25-17-33(
    38)24(2)34(39)18-25/h9-10
    ,23,26-28,30-34,37-39H,2,
    5-7,11-22H2,1,3H3/b29-10+
    /t23-,26-,27+,28-,30-,31-
    ,32+,33-,34-,35-,36-/m1/s
    1;
    UFJLHOSCLNTAFF-OLECLGHFSA-N    		 OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)C
    C#CC(O)CC13CC2CC(C1)CC(C2)C3)CCC45)C6; C
    [C@H](CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2
    )[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@
    @H](O)C(=C)[C@H](O)C6; C[CH](CC#C[CH](O)
    CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[
    C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6; CC(C
    C#CC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CC
    CC5=CC=C6CC(C(=C)C(C6)O)O)C; C[C@H](CC#C
    [C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C
    @@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C
    @@H](C6)O)O)C    		 (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42274 TKE
    CHEMBL5083510    		 3 C15 H16 I N3 O2 S2 InChI=1S/C15H16IN3O2S2/c1
    6-12-3-5-13(6-4-12)19-15(
    22)18-10-9-11-1-7-14(8-2-
    11)23(17,20)21/h1-8H,9-10
    H2,(H2,17,20,21)(H2,18,19
    ,22);
    JUSYUNJKOKPYPO-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=S)Nc2ccc(cc2)I)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2
    )cc1    		 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
    42275 TKF
    CHEMBL5396153    		 2 C27 H23 F3 N6 O S InChI=1S/C27H23F3N6OS/c28
    -27(29,30)20-4-6-21(7-5-2
    0)36-15-22-24(34-36)32-16
    -33-25(22)35-10-1-2-19(14
    -35)26(37)31-13-17-3-8-23
    -18(12-17)9-11-38-23/h3-9
    ,11-12,15-16,19H,1-2,10,1
    3-14H2,(H,31,37)/t19-/m0/
    s1;
    RPVUYLFRBVBINJ-IBGZPJMESA-N    		 FC(F)(F)c1ccc(cc1)n2cc3c(ncnc3N4CCC[C@@H
    ](C4)C(=O)NCc5ccc6sccc6c5)n2; FC(F)(F)c1
    ccc(cc1)n2cc3c(ncnc3N4CCC[CH](C4)C(=O)NC
    c5ccc6sccc6c5)n2; c1cc(ccc1C(F)(F)F)n2cc
    3c(n2)ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6c
    (c5)ccs6; c1cc(ccc1C(F)(F)F)n2cc3c(n2)nc
    nc3N4CCCC(C4)C(=O)NCc5ccc6c(c5)ccs6; FC(
    F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)
    C(=O)NCc1cc2ccsc2cc1    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
    42276 TKG 2 C10 H9 N5 O3 InChI=1S/C10H9N5O3/c1-4(1
    6)6-3-11-8-7(13-6)9(18)15
    -10(14-8)12-5(2)17/h3H,1-
    2H3,(H2,11,12,14,15,17,18
    );
    OMULKSTUKAPZMF-UHFFFAOYSA-N    		 CC(=O)NC1=Nc2ncc(nc2C(=O)N1)C(C)=O; CC(=
    O)c1cnc2c(n1)C(=O)NC(=N2)NC(=O)C; C(C)(N
    C1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O    		 1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
    42277 TKH 1 C16 H9 Br F2 N2 O InChI=1S/C16H9BrF2N2O/c17
    -14-8-12(3-1-10(14)9-22)2
    1-6-5-20-16(21)13-4-2-11(
    18)7-15(13)19/h1-9H;
    JKGCXLJSFUMVNN-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3;
    c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O    		 [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
    42278 TKI 1 C10 H16 N4 O2 InChI=1S/C10H16N4O2/c1-4-
    7-11-8(5-2)13-10(12-7)14(
    3)6-9(15)16/h4-6H2,1-3H3,
    (H,15,16);
    DXBUHNIKXJEPIB-UHFFFAOYSA-N    		 CCc1nc(nc(n1)N(C)CC(=O)O)CC; CCc1nc(CC)n
    c(n1)N(C)CC(O)=O    		 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid;
    2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)
    42279 TKJ 1 C29 H30 F N O6 S2 InChI=1S/C29H30FNO6S2/c30
    -25-8-12-27(13-9-25)39(35
    ,36)29(16-17-31(21-29)28(
    32)23-14-18-38(33,34)19-1
    5-23)24-6-10-26(11-7-24)3
    7-20-22-4-2-1-3-5-22/h1-1
    3,23H,14-21H2/t29-/m0/s1;
    GHRPDEFVTTUXKB-LJAQVGFWSA-N    		 c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4C
    CS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F; c1cc
    c(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4C
    CS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F; Fc1c
    cc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[
    S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4; C5(C
    (=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc
    2ccccc2)cc3)CC4)CCS(CC5)(=O)=O; Fc1ccc(c
    c1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](
    =O)(=O)CC3)c4ccc(OCc5ccccc5)cc4    		 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
    42280 TKK 1 C16 H10 Br2 N2 O InChI=1S/C16H10Br2N2O/c17
    -14-4-2-1-3-13(14)16-19-7
    -8-20(16)12-6-5-11(10-21)
    15(18)9-12/h1-10H;
    VPDSIMZNWBLFCE-UHFFFAOYSA-N    		 Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3; c1cc
    c(c(c1)c2nccn2c3ccc(c(c3)Br)C=O)Br    		 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
    42281 TKL 0 C13 H25 N5 O2 InChI=1S/C13H25N5O2/c1-9(
    2)7-12(13(19)20)18-8-11(1
    6-17-18)10(15)5-3-4-6-14/
    h8-10,12H,3-7,14-15H2,1-2
    H3,(H,19,20)/t10-,12-/m0/
    s1;
    WSJIJIRRZCOJIG-JQWIXIFHSA-N    		 CC(C)C[C@@H](C(=O)O)n1cc(nn1)[C@H](CCCCN
    )N; CC(C)C[CH](n1cc(nn1)[CH](N)CCCCN)C(O
    )=O; CC(C)CC(C(=O)O)n1cc(nn1)C(CCCCN)N;
    O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O; CC(C)
    C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O    		 (2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
    42282 TKM
    ZINC000221435259    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c12-9(
    13)8-1-4-10-11(8)7-2-5-14
    -6-3-7/h1,4,7H,2-3,5-6H2,
    (H,12,13);
    CXJSIUBTTAXWQT-UHFFFAOYSA-N    		 O=C(O)c1ccnn1C1CCOCC1; c1cnn(c1C(=O)O)C2
    CCOCC2; OC(=O)c1ccnn1C2CCOCC2    		 1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
    42283 TKN 1 C30 H36 N2 O3 InChI=1S/C30H36N2O3/c1-34
    -27-20-13-15-22(28(27)30(
    33)35-2)14-7-5-3-4-6-12-2
    1-31-29-23-16-8-10-18-25(
    23)32-26-19-11-9-17-24(26
    )29/h6,8,10,12-13,15-16,1
    8,20H,3-5,7,9,11,14,17,19
    ,21H2,1-2H3,(H,31,32)/b12
    -6+;
    KDIOKACZYNILDI-WUXMJOGZSA-N    		 COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4cccc
    c24)cccc1OC; COc1cccc(c1C(=O)OC)CCCCC/C=
    C/CNc2c3ccccc3nc4c2CCCC4; COc1cccc(c1C(=
    O)OC)CCCCCC=CCNc2c3ccccc3nc4c2CCCC4; COC
    (=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)c
    ccc1OC    		 methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
    42284 TKO
    CHEMBL5206530    		 1 C12 H8 Br N3 O InChI=1S/C12H8BrN3O/c13-7
    -3-4-9-8(6-7)11(16-12(14)
    15-9)10-2-1-5-17-10/h1-6H
    ,(H2,14,15,16);
    XDIROSBRBKJBMH-UHFFFAOYSA-N    		 Brc1cc2c(nc(N)nc2cc1)c1ccco1; c1cc(oc1)c
    2c3cc(ccc3nc(n2)N)Br; Nc1nc2ccc(Br)cc2c(
    n1)c3occc3    		 (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
    42285 TKP 4 C27 H40 Cl N3 O5 InChI=1S/C27H40ClN3O5/c1-
    27(2,20-9-6-10-21(28)15-2
    0)17-36-26(35)31-23(13-18
    -7-4-3-5-8-18)25(34)30-22
    (16-32)14-19-11-12-29-24(
    19)33/h6,9-10,15,18-19,22
    -23,32H,3-5,7-8,11-14,16-
    17H2,1-2H3,(H,29,33)(H,30
    ,34)(H,31,35)/t19-,22-,23
    -/m0/s1;
    PQWRUFWLUCFVIF-VJBMBRPKSA-N    		 CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCN
    C2=O)CO)c3cccc(c3)Cl; CC(C)(COC(=O)N[C@@
    H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC
    2=O)c3cccc(Cl)c3; CC(C)(COC(=O)N[CH](CC1
    CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O)c3ccc
    c(Cl)c3; CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(
    CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl; CC(C)(C
    OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)CO)c3cccc(c3)Cl    		 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    42286 TKQ
    CHEMBL5086423
    ZINC000071899320    		 3 C15 H16 I N3 O3 S InChI=1S/C15H16IN3O3S/c16
    -12-3-5-13(6-4-12)19-15(2
    0)18-10-9-11-1-7-14(8-2-1
    1)23(17,21)22/h1-8H,9-10H
    2,(H2,17,21,22)(H2,18,19,
    20);
    YBQBJSKPHKMSDH-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)Nc2ccc(cc2)I)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2
    )cc1    		 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
    42287 TKR 1 C14 H21 N5 O6 S InChI=1S/C14H21N5O6S/c15-
    26(23,24)12-3-1-10(2-4-12
    )5-6-16-13(20)8-19-7-11(1
    7-18-19)9-25-14(21)22/h1-
    4,11,17-18H,5-9H2,(H,16,2
    0)(H,21,22)(H2,15,23,24);
    UIIITLOQDCCDMB-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(
    COC(O)=O)NN2)cc1    		 [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate
    42288 TKS 2 C27 H40 Cl N3 O5 S InChI=1S/C27H40ClN3O5S/c1
    -27(2,19-9-6-10-20(28)15-
    19)16-36-26(35)31-21(13-1
    7-7-4-3-5-8-17)24(33)30-2
    2(25(34)37)14-18-11-12-29
    -23(18)32/h6,9-10,15,17-1
    8,21-22,25,34,37H,3-5,7-8
    ,11-14,16H2,1-2H3,(H,29,3
    2)(H,30,33)(H,31,35)/t18-
    ,21-,22-,25+/m0/s1;
    MEDRHFREPGGTSN-OPQSODGTSA-N    		 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@
    @H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(c3)
    Cl; CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[
    CH](C[CH]2CCNC2=O)[CH](O)S)c3cccc(Cl)c3;
    CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CC
    NC2=O)C(O)S)c3cccc(c3)Cl; CC(C)(COC(=O)N
    [C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CC
    NC2=O)[C@H](O)S)c3cccc(Cl)c3; C1C(CCCC1)
    CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(
    C)(C)c3cc(Cl)ccc3    		 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    42289 TKT
    CHEMBL56564
    DB11699
    ZINC000100019233    		 18 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-19
    -11-6-7-12(19)9-13(8-11)2
    1-17(20)15-10-18-16-5-3-2
    -4-14(15)16/h2-5,10-13,18
    H,6-9H2,1H3/t11-,12+,13+;
    ZNRGQMMCGHDTEI-ITGUQSILSA-N    		 O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4; CN
    1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3c
    ccc4; CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cc
    cc4; CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c
    4ccccc34; CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)
    c3c[nH]c4ccccc34    		 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE;
    TROPISETRON
    42290 TKU
    CHEMBL402794
    ZINC000003860432    		 3 C24 H38 O4 InChI=1S/C24H38O4/c1-5-9-
    13-19(7-3)17-27-23(25)21-
    15-11-12-16-22(21)24(26)2
    8-18-20(8-4)14-10-6-2/h11
    -12,15-16,19-20H,5-10,13-
    14,17-18H2,1-4H3/t19-,20+;
    BJQHLKABXJIVAM-BGYRXZFFSA-N    		 CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](C
    C)CCCC; CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC
    (CC)CCCC; CCCC[C@@H](CC)COC(=O)c1ccccc1C
    (=O)OC[C@@H](CC)CCCC    		 ~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate;
    Bis(2-ethylhexyl) phthalate;
    Diethylhexyl phthalate;
    1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
    42291 TKV 4 C24 H36 Cl N3 O5 S InChI=1S/C24H36ClN3O5S/c1
    -14(2)10-18(21(30)27-19(2
    2(31)34)11-15-8-9-26-20(1
    5)29)28-23(32)33-13-24(3,
    4)16-6-5-7-17(25)12-16/h5
    -7,12,14-15,18-19,22,31,3
    4H,8-11,13H2,1-4H3,(H,26,
    29)(H,27,30)(H,28,32)/t15
    -,18-,19-,22+/m0/s1;
    FWBMORCRUXMTGS-SXTKRDDTSA-N    		 CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S;
    CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)
    CC(C)C)(c2cc(Cl)ccc2)C; CC(C)C[CH](NC(=O
    )OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2
    CCNC2=O)[CH](O)S; CC(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCNC1=O)[C@H](O)S)NC(=O)OCC(
    C)(C)c2cccc(c2)Cl; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl    		 N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    42292 TKW
    ZINC000031490608    		 4 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -3(13)1-12(9(16)11-7)8-6(
    15)5(14)4(21-8)2-20-22(17
    ,18)19/h1,4-6,8,13-15H,2H
    2,(H2,10,11,16)(H2,17,18,
    19)/t4-,5-,6-,8-/m1/s1;
    QONOHPMEMVHOPP-UAKXSSHOSA-N    		 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)N)O; NC1=NC(=O)N(C=
    C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O
    )[C@H]2O; NC1=NC(=O)N(C=C1O)[CH]2O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]2O; C1=C(C(=NC(=
    O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O; O=P(
    O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O    		 5-hydroxycytidine 5'-(dihydrogen phosphate)
    42293 TKX 2 C13 H8 Br Cl N2 O4 InChI=1S/C13H8BrClN2O4/c1
    4-9-4-13(11(6-18)16-5-9)2
    1-7-8-1-2-10(15)12(3-8)17
    (19)20/h1-6H,7H2;
    CNGABJMZUSIMFZ-UHFFFAOYSA-N    		 O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-]
    )=O; c1cc(c(cc1COc2cc(cnc2C=O)Br)[N+](=O
    )[O-])Cl; [O-][N+](=O)c1cc(COc2cc(Br)cnc
    2C=O)ccc1Cl    		 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
    42294 TKY 7 C62 H79 F2 N9 O12 InChI=1S/C62H79F2N9O12/c1
    -39(67-5)58(75)69-55(62(2
    ,3)4)60(77)72-37-43-34-47
    (21-17-42(43)35-51(72)59(
    76)68-50-14-8-11-40-10-6-
    7-13-48(40)50)83-32-30-81
    -28-26-79-24-25-80-27-29-
    82-31-33-84-61(78)71-23-9
    -12-45(38-71)73-56(65)53(
    57(66)74)54(70-73)41-15-1
    9-46(20-16-41)85-52-22-18
    -44(63)36-49(52)64/h6-7,1
    0,13,15-22,34,36,39,45,50
    -51,55,67H,8-9,11-12,14,2
    3-33,35,37-38,65H2,1-5H3,
    (H2,66,74)(H,68,76)(H,69,
    75)/t39-,45+,50+,51-,55+/
    m0/s1;
    ZYNKGHHFEDYPKB-HQBWEIPVSA-N    		 CN[CH](C)C(=O)N[CH](C(=O)N1Cc2cc(OCCOCCO
    CCOCCOCCOC(=O)N3CCC[CH](C3)n4nc(c5ccc(Oc
    6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[CH]1C
    (=O)N[CH]7CCCc8ccccc78)C(C)(C)C; C(OCCOC
    COCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)
    =O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc
    4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)
    cc5F)cc6)n7)N)C8)=O; CC(C(=O)NC(C(=O)N1C
    c2cc(ccc2CC1C(=O)NC3CCCc4c3cccc4)OCCOCCO
    CCOCCOCCOC(=O)N5CCCC(C5)n6c(c(c(n6)c7ccc
    (cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC;
    C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(ccc2C[
    C@H]1C(=O)N[C@@H]3CCCc4c3cccc4)OCCOCCOCC
    OCCOCCOC(=O)N5CCC[C@H](C5)n6c(c(c(n6)c7c
    cc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)N
    C; CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(O
    CCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c
    5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2
    C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)
    C    		 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
    42295 TKZ 1 C33 H39 N5 O10 S InChI=1S/C33H39N5O10S/c1-
    48-29(41)13-16-38-15-4-5-
    20-17-21(7-10-26(20)38)27
    -11-8-23(49-27)18-22(19-3
    4)30(42)35-14-3-2-6-24(31
    (43)44)36-33(47)37-25(32(
    45)46)9-12-28(39)40/h7-8,
    10-11,17-18,24-25H,2-6,9,
    12-16H2,1H3,(H,35,42)(H,3
    9,40)(H,43,44)(H,45,46)(H
    2,36,37,47)/b22-18+/t24-,
    25-/m0/s1;
    UBYIMALNFXGAEL-ITFMGPALSA-N    		 COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)\C=C(/
    C#N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(O)=O; COC(=O)CCN1CCCc2c1ccc(
    c2)c3ccc(s3)/C=C(\C#N)/C(=O)NCCCC[C@@H](
    C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; CO
    C(=O)CCN1CCCc2c1ccc(c2)c3ccc(s3)C=C(C#N)
    C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O; COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)C
    =C(C#N)C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)
    =O)C(O)=O)C(O)=O    		 (((S)-1-carboxy-5-((E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-L-glutamic acid;
    (2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
    (2S)-2-[[(2S)-6-[[(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
    Glu-490;
    DXJ30
    42296 TL 12 Tl InChI=1S/Tl/q+1;
    ZLUSCZLCHQSJRU-UHFFFAOYSA-N    		 [Tl+] THALLIUM (I) ION
    42297 TL0 2 C33 H43 F N6 O4 S InChI=1S/C33H43FN6O4S/c1-
    22(2)17-24-5-8-27(9-6-24)
    45(42,43)35-13-16-39-14-1
    1-25(12-15-39)19-40-20-30
    (37-38-40)31-28-18-26(34)
    7-10-29(28)36-32(31)33(41
    )44-21-23(3)4/h5-10,18,20
    ,22-23,25,35-36H,11-17,19
    ,21H2,1-4H3;
    QKGAAGZCWIKTJD-UHFFFAOYSA-N    		 CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4C
    CN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn
    3; CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2
    )Cn3cc(nn3)c4c5cc(ccc5[nH]c4C(=O)OCC(C)C
    )F    		 2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate
    42298 TL1
    DB04790
    ZINC000003990712    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-3-1-5-13(7-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-6-2-4-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    IBIUTOFGXGGVKQ-XMTFNYHQSA-N    		 O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=
    [N@H])N)ccc2)C4OC3; NC(=N)c1cccc(O[CH]2C
    O[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1
    ; NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO
    [C@H]23)Oc4cccc(c4)C(N)=N)c1; c1cc(cc(c1
    )OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N;
    c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@
    H]3Oc4cccc(c4)C(=N)N)C(=N)N    		 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
    42299 TL2
    DB04791
    ZINC000001491358    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-4-6-13(7-5-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-3-1-2-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17+,18+/m0/s1;
    DKBAWRNTUZFJKV-BSDSXHPESA-N    		 [H]N=C(c1ccc(cc1)OC2COC3C2OCC3Oc4cccc(c4
    )C(=N)N)N; O(c1ccc(C(=[N@H])N)cc1)C3C4OC
    C(Oc2cc(C(=[N@H])N)ccc2)C4OC3; NC(=N)c1c
    cc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4c
    ccc(c4)C(N)=N)cc1; [H]/N=C(\c1ccc(cc1)O[
    C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4cccc(c4)C
    (=N)N)/N; NC(=N)c1ccc(O[CH]2CO[CH]3[CH](
    CO[CH]23)Oc4cccc(c4)C(N)=N)cc1    		 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
    42300 TL3
    DB04792
    ZINC000012504513    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-1-5-13(6-2-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-7-3-12(4-8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    CDEVHSIVANGYRI-XMTFNYHQSA-N    		 NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)O
    c4ccc(cc4)C(N)=N)cc1; O(c1ccc(C(=[N@H])N
    )cc1)C3C4OCC(Oc2ccc(C(=[N@H])N)cc2)C4OC3
    ; c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc
    4)C(=N)N; c1cc(ccc1C(=N)N)O[C@H]2CO[C@H]
    3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N; NC(=N
    )c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)
    Oc4ccc(cc4)C(N)=N)cc1    		 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL
    42301 TL4
    DB04793
    ZINC000003990709    		 1 C20 H22 N4 O4 InChI=1S/C20H22N4O4/c21-1
    9(22)11-4-6-13(7-5-11)27-
    15-9-25-18-16(10-26-17(15
    )18)28-14-3-1-2-12(8-14)2
    0(23)24/h1-8,15-18H,9-10H
    2,(H3,21,22)(H3,23,24)/t1
    5-,16+,17-,18-/m1/s1;
    DKBAWRNTUZFJKV-XMTFNYHQSA-N    		 NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@
    H]23)Oc4cccc(c4)C(N)=N)cc1; c1cc(cc(c1)O
    [C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)
    C(=N)N)C(=N)N; c1cc(cc(c1)OC2COC3C2OCC3O
    c4ccc(cc4)C(=N)N)C(=N)N; O(c1ccc(C(=[N@H
    ])N)cc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4
    OC3; NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH
    ]23)Oc4cccc(c4)C(N)=N)cc1    		 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
    2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL
    42302 TL5
    DB08627
    ZINC000053160904    		 3 C12 H16 O2 S InChI=1S/C12H16O2S/c1-5-6
    -8(2)7-12(4)10(13)9(3)11(
    14)15-12/h5-7,13H,1-4H3/b
    6-5+,8-7+/t12-/m1/s1;
    FVTQYHVYLPKMOX-SJFBBLFCSA-N    		 CC=CC(=CC1(C(=C(C(=O)S1)C)O)C)C; C/C=C/C
    (C)=C/[C@@]1(C)SC(=O)C(=C1O)C; O=C1SC(/C
    =C(/C=C/C)C)(C(O)=C1C)C; C\C=C\C(=C\[C@@
    ]1(C(=C(C(=O)S1)C)O)C)\C; CC=CC(C)=C[C]1
    (C)SC(=O)C(=C1O)C    		 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE
    42303 TL6
    DB08628    		 3 C10 H12 O2 S InChI=1S/C10H12O2S/c1-4-5
    -6-10(3)8(11)7(2)9(12)13-
    10/h4-6,11H,1H2,2-3H3/b6-
    5+/t10-/m1/s1;
    TXGVAQMIEXZDPM-BRAIEQGRSA-N    		 CC1=C(O)[C@](C)(SC1=O)\C=C\C=C; O=C1SC(/
    C=C/C=C)(C(O)=C1C)C; CC1=C(C(SC1=O)(C)C=
    CC=C)O; CC1=C(O)[C](C)(SC1=O)C=CC=C; CC1
    =C([C@@](SC1=O)(C)\C=C\C=C)O    		 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
    42304 TL7 4 C58 H65 F2 N11 O8 InChI=1S/C58H65F2N11O8/c1
    -33(63-5)54(73)67-51(58(2
    ,3)4)56(75)70-29-37-24-43
    (21-17-36(37)25-47(70)55(
    74)66-46-14-8-11-34-10-6-
    7-13-44(34)46)77-31-39-27
    -65-40(28-64-39)32-78-57(
    76)69-23-9-12-41(30-69)71
    -52(61)49(53(62)72)50(68-
    71)35-15-19-42(20-16-35)7
    9-48-22-18-38(59)26-45(48
    )60/h6-7,10,13,15-22,24,2
    6-28,33,41,46-47,51,63H,8
    -9,11-12,14,23,25,29-32,6
    1H2,1-5H3,(H2,62,72)(H,66
    ,74)(H,67,73)/t33-,41+,46
    +,47-,51+/m0/s1;
    PTEVOZUKHQQUNI-DLUJOBAXSA-N    		 CC(C(=O)NC(C(=O)N1Cc2cc(ccc2CC1C(=O)NC3C
    CCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6CCCC(C6
    )n7c(c(c(n7)c8ccc(cc8)Oc9ccc(cc9F)F)C(=O
    )N)N)C(C)(C)C)NC; CN[CH](C)C(=O)N[CH](C(
    =O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[CH](C4)n
    5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N
    )cn3)ccc2C[CH]1C(=O)N[CH]8CCCc9ccccc89)C
    (C)(C)C; CN[C@@H](C)C(=O)N[C@H](C(=O)N1C
    c2cc(OCc3cnc(COC(=O)N4CCC[C@H](C4)n5nc(c
    6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)
    ccc2C[C@H]1C(=O)N[C@@H]8CCCc9ccccc89)C(C
    )(C)C; c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(
    C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(
    COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8cc
    c(F)cc8F)C(N)=O)N)=O)cn9)=O; C[C@@H](C(=
    O)N[C@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[
    C@@H]3CCCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6
    CCC[C@H](C6)n7c(c(c(n7)c8ccc(cc8)Oc9ccc(
    cc9F)F)C(=O)N)N)C(C)(C)C)NC    		 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
    42305 TL8 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-21
    -16-11-15(8-7-14(16)12-20
    )19-10-9-18-17(19)13-5-3-
    2-4-6-13/h2-12H,1H3;
    QSSROHHADMESKH-UHFFFAOYSA-N    		 COc1cc(ccc1C=O)n2ccnc2c3ccccc3 2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
    42306 TLA
    CHEMBL1236315
    DB09459
    ZINC000000895301    		 8 C4 H6 O6 InChI=1S/C4H6O6/c5-1(3(7)
    8)2(6)4(9)10/h1-2,5-6H,(H
    ,7,8)(H,9,10)/t1-,2-/m1/s
    1;
    FEWJPZIEWOKRBE-JCYAYHJZSA-N    		 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O; O=C(O)C
    (O)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O
    [CH]([CH](O)C(O)=O)C(O)=O; O[C@H]([C@@H]
    (O)C(O)=O)C(O)=O    		 L(+)-TARTARIC ACID
    42307 TLB
    ZINC000058633053    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(15)12-8(5)14)9-7
    -11(16,4-20-7)6(22-9)3-21
    -23(17,18)19/h2,6-7,9,16H
    ,3-4H2,1H3,(H,12,14,15)(H
    2,17,18,19)/t6-,7-,9-,11-
    /m1/s1;
    PZOSKPASRDLNLU-LUQPRHOASA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CO3
    )([C@H](O2)COP(=O)(O)O)O; CC1=CN([CH]2O[
    CH](CO[P](O)(O)=O)[C]3(O)CO[CH]23)C(=O)N
    C1=O; CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@]3(O)CO[C@H]23)C(=O)NC1=O; CC1=CN(C(
    =O)NC1=O)C2C3C(CO3)(C(O2)COP(=O)(O)O)O;
    O=C1C(=CN(C(=O)N1)C3OC(C2(O)COC23)COP(=O
    )(O)O)C    		 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE
    42308 TLC
    ZINC000058633054    		 0 C12 H17 N2 O9 P InChI=1S/C12H17N2O9P/c1-6
    -4-14(11(16)13-9(6)15)10-
    8-12(17,2-3-21-8)7(23-10)
    5-22-24(18,19)20/h4,7-8,1
    0,17H,2-3,5H2,1H3,(H,13,1
    5,16)(H2,18,19,20)/t7-,8-
    ,10-,12-/m1/s1;
    GYCSZLSGLYHOGR-FWSPBBIJSA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3
    (O)CCO[C@H]23)C(=O)NC1=O; CC1=CN(C(=O)NC
    1=O)[C@H]2[C@@H]3[C@@](CCO3)([C@H](O2)CO
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)C2C3C(CCO
    3)(C(O2)COP(=O)(O)O)O; O=C1C(=CN(C(=O)N1
    )C3OC(C2(O)CCOC23)COP(=O)(O)O)C; CC1=CN(
    [CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CCO[CH]2
    3)C(=O)NC1=O    		 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE;
    [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
    42309 TLD
    ZINC000000391963    		 1 C7 H8 S2 InChI=1S/C7H8S2/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    NIAAGQAEVGMHPM-UHFFFAOYSA-N    		 Cc1ccc(c(c1)S)S; Cc1ccc(S)c(S)c1; Sc1ccc
    (cc1S)C    		 4-methylbenzene-1,2-dithiol;
    Toluene-3,4-dithiol
    42310 TLE
    CHEMBL4546066
    ZINC000095921192    		 2 C12 H16 O2 S InChI=1S/C12H16O2S/c1-5-8
    (3)7-12(4)10(13)9(6-2)11(
    14)15-12/h5,7,13H,1,6H2,2
    -4H3/b8-7+/t12-/m1/s1;
    JXKINNHBIPAUJR-ABZNLYFFSA-N    		 CCC1=C(C(SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C
    =C(/C=C)C)(C(O)=C1CC)C; CCC1=C(O)[C](C)(
    SC1=O)C=C(C)C=C; CCC1=C([C@@](SC1=O)(C)/
    C=C(\C)/C=C)O; CCC1=C(O)[C@](C)(SC1=O)/C
    =C(C)/C=C    		 (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    42311 TLF
    CHEMBL121626
    DB09216
    ZINC000000002188    		 9 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c1-9
    -11(15)6-4-8-12(9)16-13-7
    -3-2-5-10(13)14(17)18/h2-
    8,16H,1H3,(H,17,18);
    YEZNLOUZAIOMLT-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)Nc2ccccc2C(=O)O; Cc1c(Cl)cc
    cc1Nc2ccccc2C(O)=O; Clc2cccc(Nc1ccccc1C(
    =O)O)c2C    		 2-[(3-chloro-2-methylphenyl)amino]benzoic acid;
    Tolfenamic acid
    42312 TLG
    ZINC000103558176    		 4 C12 H14 O3 S InChI=1S/C12H14O3S/c1-5-7
    (2)6-12(4)10(14)9(8(3)13)
    11(15)16-12/h5-6,14H,1H2,
    2-4H3/b7-6-/t12-/m1/s1;
    UBMUOEDBRIIXFH-ZHRWSRJISA-N    		 C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C
    =C; CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C
    =C; CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C;
    CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C; O=
    C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C    		 (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    42313 TLH
    CHEMBL4454335
    ZINC000095920523    		 2 C12 H11 F3 O3 S InChI=1S/C12H11F3O3S/c1-4
    -6(2)5-11(3)8(16)7(10(18)
    19-11)9(17)12(13,14)15/h4
    -5,16H,1H2,2-3H3/b6-5+/t1
    1-/m1/s1;
    GYCDWYUIZVRBIM-MVIFTORASA-N    		 CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C
    =C; C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)
    (F)F)O)C)/C=C; C\C(C=C)=C/[C@@]1(C)SC(=O
    )C(=C1O)C(=O)C(F)(F)F; FC(F)(F)C(=O)C=1C
    (=O)SC(/C=C(/C=C)C)(C=1O)C; CC(C=C)=C[C]
    1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F    		 (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
    42314 TLI
    CHEMBL463763
    DB12025
    ZINC000008234271    		 8 C20 H24 O6 InChI=1S/C20H24O6/c1-8(2)
    18-13(25-18)14-20(26-14)1
    7(3)5-4-9-10(7-23-15(9)21
    )11(17)6-12-19(20,24-12)1
    6(18)22/h8,11-14,16,22H,4
    -7H2,1-3H3/t11-,12-,13-,1
    4-,16+,17-,18-,19+,20+/m0
    /s1;
    DFBIRQPKNDILPW-CIVMWXNOSA-N    		 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(
    C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C
    @@H]2O; CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@
    ]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([
    C@@H]2O)O7)COC6=O)C; CC(C)C12C(O1)C3C4(O
    3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C; CC(
    C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(CO
    C6=O)[CH]5C[CH]7O[C]47[CH]2O; CC(C)C12OC
    1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O    		 triptolide;
    (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
    42315 TLJ
    CHEMBL4437030
    ZINC000095921208    		 2 C13 H18 O2 S InChI=1S/C13H18O2S/c1-5-7
    -10-11(14)13(4,16-12(10)1
    5)8-9(3)6-2/h6,8,14H,2,5,
    7H2,1,3-4H3/b9-8+/t13-/m1
    /s1;
    FWXFBNQENPGUSS-MMQHEFTJSA-N    		 CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C; CCCC1=
    C([C@@](SC1=O)(C)/C=C(\C)/C=C)O; CCCC1=C
    (O)[C@](C)(SC1=O)/C=C(C)/C=C; O=C1SC(/C=
    C(/C=C)C)(C(O)=C1CCC)C; CCCC1=C(C(SC1=O)
    (C)C=C(C)C=C)O    		 (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
    42316 TLK 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-21
    -16-11-13(12-20)7-8-15(16
    )19-10-9-18-17(19)14-5-3-
    2-4-6-14/h2-12H,1H3;
    VPVOFFUNHDIJQI-UHFFFAOYSA-N    		 COc1cc(ccc1n2ccnc2c3ccccc3)C=O; COc1cc(C
    =O)ccc1n2ccnc2c3ccccc3    		 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
    42317 TLL
    ZINC000098209452    		 5 C25 H32 N8 O9 InChI=1S/C25H32N8O9/c1-33
    -14(11-28-20-19(33)22(38)
    32-25(26)31-20)10-27-13-4
    -2-12(3-5-13)21(37)30-16(
    24(41)42)6-8-17(34)29-15(
    23(39)40)7-9-18(35)36/h2-
    5,14-16,27H,6-11H2,1H3,(H
    ,29,34)(H,30,37)(H,35,36)
    (H,39,40)(H,41,42)(H4,26,
    28,31,32,38)/t14-,15-,16-
    /m0/s1;
    VNEFZDDORGCJSD-JYJNAYRXSA-N    		 CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; CN1C(CNC2=C1C(=O)N=C(N2)N)
    CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C
    (=O)O)C(=O)O; CN1[C@@H](CNc2ccc(cc2)C(=O
    )N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)
    C(O)=O)CNC3=C1C(=O)N=C(N)N3; O=C(O)C(NC(
    =O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C
    (=O)N=C(NC=3NC2)N)C)CCC(=O)O; CN1[CH](CN
    c2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)
    =O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3    		 N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    42318 TLM
    CHEMBL399043
    DB04302
    ZINC000004099011    		 19 C11 H14 O2 S InChI=1S/C11H14O2S/c1-5-7
    (2)6-11(4)9(12)8(3)10(13)
    14-11/h5-6,12H,1H2,2-4H3/
    b7-6+/t11-/m1/s1;
    SYQNUQSGEWNWKV-XUIVZRPNSA-N    		 CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C; CC1=
    C([C@@](SC1=O)(C)\C=C(/C)\C=C)O; CC1=C(C
    (SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C=C(/C=C)
    C)(C(O)=C1C)C; CC(C=C)=C[C]1(C)SC(=O)C(=
    C1O)C    		 THIOLACTOMYCIN;
    4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE
    42319 TLN
    ZINC000034931654    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(16)12-8(5)15)9-6
    -7(14)11(22-9,3-20-6)4-21
    -23(17,18)19/h2,6-7,9,14H
    ,3-4H2,1H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7+,9-,11-
    /m1/s1;
    BXKGBLDLIZEIJX-YRCORFKGSA-N    		 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O
    )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O
    )CO[P](O)(O)=O)C(=O)NC1=O; O=C1C(=CN(C(=
    O)N1)C3OC2(C(O)C3OC2)COP(=O)(O)O)C; CC1=
    CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O
    2)(CO3)COP(=O)(O)O)O; CC1=CN([C@@H]2O[C@
    ]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)
    NC1=O    		 [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
    42320 TLO
    ZINC000058633056    		 17 C16 H20 N2 O11 P2 InChI=1S/C16H20N2O11P2/c1
    -10-8-18(16(21)17-15(10)2
    0)14-7-12(19)13(27-14)9-2
    6-30(22,23)29-31(24,25)28
    -11-5-3-2-4-6-11/h2-6,8,1
    2-14,19H,7,9H2,1H3,(H,22,
    23)(H,24,25)(H,17,20,21)/
    t12-,13+,14+/m0/s1;
    BANJVYKYIQPYKP-BFHYXJOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]
    (=O)(O)O[P@@](=O)(O)Oc3ccccc3)O; CC1=CN(
    C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)
    Oc3ccccc3)O; CC1=CN([C@H]2C[C@H](O)[C@@H
    ](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(
    =O)NC1=O; O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3
    OC(N2C(=O)NC(=O)C(=C2)C)CC3O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine;
    thymidine diphosphate phenol
    42321 TLP 3 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -11(16)9(4-14-10(7(2)15)1
    2(17)18)8(3-13-6)5-22-23(
    19,20)21/h3,7,10,14-16H,4
    -5H2,1-2H3,(H,17,18)(H2,1
    9,20,21);
    IZWQBQLGLAKRMN-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)
    O)O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O
    )C(O)C; CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(
    O)=O)C(O)=O    		 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID;
    N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
    42322 TLQ 1 C20 H14 N2 O InChI=1S/C20H14N2O/c23-14
    -16-10-11-19(18-9-5-4-8-1
    7(16)18)22-13-12-21-20(22
    )15-6-2-1-3-7-15/h1-14H;
    JHRQNTBVKVZKLW-UHFFFAOYSA-N    		 O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14; c1cc
    c(cc1)c2nccn2c3ccc(c4c3cccc4)C=O    		 4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde
    42323 TLR 1 C21 H19 F3 N4 O4 InChI=1S/C21H19F3N4O4/c1-
    32-16-10-12(6-8-25-16)7-9
    -26-19(30)17-18(29)20(31)
    28-15(27-17)11-13-4-2-3-5
    -14(13)21(22,23)24/h2-6,8
    ,10,29H,7,9,11H2,1H3,(H,2
    6,30)(H,27,28,31);
    HQLCGOWZNYRHNI-UHFFFAOYSA-N    		 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)N
    CCc1ccnc(OC)c1; COc1cc(CCNC(=O)C2=C(O)C(
    =O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1; COc1cc
    (ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3
    C(F)(F)F)O    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
    42324 TLS
    CHEMBL1017
    DB00966
    ZINC000001530886    		 1 C33 H30 N4 O2 InChI=1S/C33H30N4O2/c1-4-
    9-30-35-31-21(2)18-24(32-
    34-27-12-7-8-13-28(27)36(
    32)3)19-29(31)37(30)20-22
    -14-16-23(17-15-22)25-10-
    5-6-11-26(25)33(38)39/h5-
    8,10-19H,4,9,20H2,1-3H3,(
    H,38,39);
    RMMXLENWKUUMAY-UHFFFAOYSA-N    		 CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=
    O)O)c5nc6ccccc6n5C)C; O=C(O)c1ccccc1c2cc
    c(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n
    6C; CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc
    cc4C(O)=O)c5nc6ccccc6n5C    		 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid;
    Telmisartan
    42325 TLT
    CHEMBL1020
    DB00500
    ZINC000000002191    		 1 C15 H15 N O3 InChI=1S/C15H15NO3/c1-10-
    3-5-11(6-4-10)15(19)13-8-
    7-12(16(13)2)9-14(17)18/h
    3-8H,9H2,1-2H3,(H,17,18);
    UPSPUYADGBWSHF-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O; O=C(O
    )Cc2ccc(C(=O)c1ccc(cc1)C)n2C; Cn1c(CC(O)
    =O)ccc1C(=O)c2ccc(C)cc2    		 Tolmetin
    42326 TLV 0 C15 H11 Cl4 N O4 InChI=1S/C15H11Cl4NO4/c16
    -8-4-7(5-9(17)13(8)21)24-
    14-10(18)1-6(2-11(14)19)3
    -12(20)15(22)23/h1-2,4-5,
    12,21H,3,20H2,(H,22,23)/t
    12-/m0/s1;
    VBDWMIRCJMLUKR-LBPRGKRZSA-N    		 c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[
    C@@H](C(=O)O)N; N[C@@H](Cc1cc(Cl)c(Oc2cc
    (Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O; c1c(cc(c
    (c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)O)
    N; N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2
    )c(Cl)c1)C(O)=O    		 (2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
    42327 TLW 0 C8 H14 O7 InChI=1S/C8H14O7/c9-2-4(1
    1)7-6(12)3(10)1-5(15-7)8(
    13)14/h3-7,9-12H,1-2H2,(H
    ,13,14)/t3-,4-,5-,6-,7-/m
    1/s1;
    ANWKOKWAJKGXFO-NYMZXIIRSA-N    		 OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=
    O; OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@
    H]1O)C(O)=O; C1C(C(C(OC1C(=O)O)C(CO)O)O)
    O; C1[C@H]([C@H]([C@H](O[C@H]1C(=O)O)[C@
    @H](CO)O)O)O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    42328 TLX
    DB08629
    ZINC000033821533    		 0 C13 H27 N3 InChI=1S/C13H27N3/c1-11(2
    )9-12(14)10-16-8-4-7-15-6
    -3-5-13(15)16/h11-13H,3-1
    0,14H2,1-2H3/t12-,13+/m0/
    s1;
    SOQLOPQBSFMPNJ-QWHCGFSZSA-N    		 CC(C)C[C@H](N)CN1CCCN2CCC[C@@H]12; CC(C)
    CC(CN1CCCN2C1CCC2)N; CC(C)C[C@@H](C[N@@]
    1CCC[N@]2[C@H]1CCC2)N; CC(C)C[CH](N)CN1C
    CCN2CCC[CH]12; N21CCCC1N(CCC2)CC(N)CC(C)
    C    		 N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
    42329 TLY
    ZINC000098209453    		 0 C8 H16 N2 O2 S InChI=1S/C8H16N2O2S/c1-6(
    13)10-5-3-2-4-7(9)8(11)12
    /h7H,2-5,9H2,1H3,(H,10,13
    )(H,11,12)/t7-/m0/s1;
    SLVMGVMSUOULGW-ZETCQYMHSA-N    		 CC(=S)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCCNC(
    =S)C; CC(=S)NCCCC[C@@H](C(=O)O)N; CC(=S)
    NCCCC[CH](N)C(O)=O; CC(=S)NCCCC[C@H](N)C
    (O)=O    		 (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid;
    6-N-thiolacetyl-L-lysine
    42330 TLZ
    ZINC000018010484    		 6 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4-,5-,6+/m1/s
    1;
    FBPFZTCFMRRESA-KAZBKCHUSA-N    		 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;
    C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O    		 D-altritol;
    D-talitol
    42331 TM0
    ZINC000021813802    		 2 C11 H13 N3 O InChI=1S/C11H13N3O/c1-8(1
    2)11-13-10(14-15-11)7-9-5
    -3-2-4-6-9/h2-6,8H,7,12H2
    ,1H3/t8-/m1/s1;
    TXLVGLOXMNZBCL-MRVPVSSYSA-N    		 CC(c1nc(no1)Cc2ccccc2)N; C[CH](N)c1onc(C
    c2ccccc2)n1; C[C@H](c1nc(no1)Cc2ccccc2)N
    ; C[C@@H](N)c1onc(Cc2ccccc2)n1; CC(N)c1n
    c(Cc2ccccc2)no1    		 (1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
    42332 TM1 6 C16 H15 N8 O13 P InChI=1S/C16H15N8O13P/c17
    -13-10-14(19-4-18-13)21(5
    -20-10)15-12-11(7(35-15)3
    -34-38(31,32)33)36-16(37-
    12)8(23(27)28)1-6(22(25)2
    6)2-9(16)24(29)30/h1-2,4-
    7,11-12,15H,3H2,(H2,17,18
    ,19)(H2,31,32,33)/t6?,7-,
    11-,12-,15-,16-/m1/s1;
    OHPXFACYTRBVRA-DLHKNTDHSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O
    )OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[
    O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc12)[CH]
    3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)
    C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[
    N+]([O-])=O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34
    )C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O
    )[N+]([O-])=O; [O-][N+](=O)C5=CC([N+]([O
    -])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n
    2c3ncnc(N)c3nc2)COP(=O)(O)O; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=
    O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+
    ](=O)[O-])[N+](=O)[O-])N    		 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
    42333 TM2
    ZINC000058650437    		 0 C12 H20 N3 O12 P S InChI=1S/C12H20N3O12PS/c1
    6-8-7(5-26-28(20,21)22)27
    -11(9(8)17)15-4-6(10(18)1
    4-12(15)19)3-13-1-2-29(23
    ,24)25/h4,7-9,11,13,16-17
    H,1-3,5H2,(H,14,18,19)(H2
    ,20,21,22)(H,23,24,25)/t7
    -,8-,9-,11-/m1/s1;
    PZGIUONZFMAONE-TURQNECASA-N    		 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)CNCCS(=O)(=O)O; O
    [CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; O[C@H]1[
    C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; C1=C(C(=
    O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)CNC
    CS(=O)(=O)O; O=S(=O)(O)CCNCC=1C(=O)NC(=O
    )N(C=1)C2OC(C(O)C2O)COP(=O)(O)O    		 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate)
    42334 TM3
    CHEMBL408963
    ZINC000029134397    		 3 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-23
    -6-9-26(5-3-16-39)28(19-2
    3)34-21-25-8-10-27-30(20-
    25)38(22-29-31(40)11-7-24
    (2)35-29)32(36-27)33-12-4
    -13-37-14-17-41-18-15-37/
    h6-11,19-20,34,39-40H,3-5
    ,12-18,21-22H2,1-2H3,(H,3
    3,36);
    DKORMNNYNRPTBJ-UHFFFAOYSA-N    		 Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(
    Cc5nc(C)ccc5O)c3c2)c1; Cc1ccc(c(c1)NCc2c
    cc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)
    C)O)CCCO    		 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol;
    TMC353121
    42335 TM4
    CHEMBL1650615
    ZINC000002573195    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-6(7
    )5(9)2-3-8-4/h2-3,7H,1H3;
    GKLSXUGPECNEMX-UHFFFAOYSA-N    		 CC1=C(O)C(=S)C=CO1; CC1=C(C(=S)C=CO1)O;
    S=C1C(O)=C(OC=C1)C    		 3-hydroxy-2-methyl-4H-pyran-4-thione
    42336 TM5
    DB01719    		 0 C30 H52 O23 S3 InChI=1S/C30H52O23S3/c31-
    1-6-11(36)12(37)20(45)29(
    50-6)55-24-9(4-34)48-27(1
    8(43)15(24)40)53-23-8(3-3
    3)51-30(21(46)14(23)39)56
    -25-10(5-35)47-26(17(42)1
    6(25)41)52-22-7(2-32)49-2
    8(54)19(44)13(22)38/h6-46
    ,54H,1-5H2/t6-,7-,8-,9-,1
    0-,11-,12+,13-,14-,15-,16
    -,17-,18-,19-,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30-/m1/s1;
    HQMKYAZGNUQLJB-DCFYERRSSA-N    		 OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[C
    H](O)[CH]1O; C(C1C(C(C(C(O1)SC2C(OC(C(C2
    O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C
    (OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O; OC[C@
    H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](
    O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H]
    (O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@H
    ](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@
    @H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S
    [C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[
    C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S)C
    O)CO)CO)CO)O)O)O)O; S(C2C(OC(OC1C(O)C(O)
    C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(S
    C3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO    		 THIO-MALTOPENTAOSE
    42337 TM6
    DB03198    		 0 C36 H62 O28 S3 InChI=1S/C36H62O28S3/c37-
    1-7-13(43)14(44)23(53)34(
    60-7)66-29-11(5-41)58-32(
    21(51)18(29)48)64-27-9(3-
    39)62-36(25(55)16(27)46)6
    7-30-12(6-42)59-33(22(52)
    19(30)49)63-26-8(2-38)61-
    35(24(54)15(26)45)65-28-1
    0(4-40)57-31(56)20(50)17(
    28)47/h7-56H,1-6H2/t7-,8-
    ,9-,10-,11-,12-,13-,14+,1
    5-,16-,17-,18-,19-,20-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+,32-,33-,
    34-,35-,36-/m1/s1;
    UMAYFXWVUSVOCQ-QXVNYKTNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S[C@@H]
    6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)
    CO)CO)CO)O)O)O)O; OC[CH]1O[CH](S[CH]2[CH
    ](CO)O[CH](O[CH]3[CH](CO)O[CH](S[CH]4[CH
    ](CO)O[CH](O[CH]5[CH](CO)O[CH](S[CH]6[CH
    ](CO)O[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O
    )[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]
    2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](
    S[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](
    CO)O[C@H](S[C@@H]4[C@@H](CO)O[C@H](O[C@@
    H]5[C@@H](CO)O[C@H](S[C@@H]6[C@@H](CO)O[
    C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[
    C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[
    C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; S(C3C(
    OC(OC2C(O)C(O)C(SC1C(O)C(O)C(O)OC1CO)OC2
    CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(SC4OC(CO
    )C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO; C(C1C(C
    (C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)
    SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)SC6C(OC(
    C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O    		 THIO-MALTOHEXAOSE
    42338 TM7
    ZINC000098209454    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-2-6
    (9)5(7)3-8-4/h2-3,7H,1H3;
    FKPXXEKBFZKNPV-UHFFFAOYSA-N    		 CC1=CC(=S)C(=CO1)O; S=C1C=C(OC=C1O)C 5-hydroxy-2-methyl-4H-pyran-4-thione
    42339 TM8 1 C33 H34 N2 O5 S InChI=1S/C33H34N2O5S/c36-
    32(31(24-27-15-7-2-8-16-2
    7)35-33(37)40-25-28-17-9-
    3-10-18-28)34-29(23-26-13
    -5-1-6-14-26)21-22-41(38,
    39)30-19-11-4-12-20-30/h1
    -20,29,31H,21-25H2,(H,34,
    36)(H,35,37)/t29-,31+/m1/
    s1;
    RLNXSKBHINXQAP-VEEOACQBSA-N    		 N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CC
    S(c3ccccc3)(=O)=O)Cc4ccccc4; O=C(N[CH](C
    c1ccccc1)C(=O)N[CH](CC[S](=O)(=O)c2ccccc
    2)Cc3ccccc3)OCc4ccccc4; c1ccc(cc1)CC(CCS
    (=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O
    )OCc4ccccc4; c1ccc(cc1)C[C@@H](CCS(=O)(=
    O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)O
    Cc4ccccc4; O=C(N[C@@H](Cc1ccccc1)C(=O)N[
    C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc
    4ccccc4    		 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
    42340 TM9
    ZINC000098209455    		 0 C6 H13 N O6 InChI=1S/C6H13NO6/c7-1-2(
    8)3(9)4(5(10)11)13-6(1)12
    /h1-6,8-12H,7H2/t1-,2+,3-
    ,4-,6-/m1/s1;
    ZMSOBRHWUAXIKZ-PTPXTALPSA-N    		 [C@H]1([C@@H]([C@H]([C@@H](O[C@H]1O)C(O)
    O)O)O)N; N[CH]1[CH](O)O[CH](C(O)O)[CH](O
    )[CH]1O; N[C@H]1[C@H](O)O[C@@H](C(O)O)[C
    @H](O)[C@H]1O; OC1C(O)C(OC(O)C1N)C(O)O;
    C1(C(C(C(OC1O)C(O)O)O)O)N    		 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-2,4,5-triol
    42341 TMA
    CHEMBL46486
    DB03095
    ZINC000000967771    		 0 C4 H12 N InChI=1S/C4H12N/c1-5(2,3)
    4/h1-4H3/q+1;
    QEMXHQIAXOOASZ-UHFFFAOYSA-N    		 C[N+](C)(C)C TETRAMETHYLAMMONIUM ION
    42342 TMB 0 C11 H21 N O3 InChI=1/C11H21NO3/c1-5-6-
    7-8(2)10(13)9(11(14)15)12
    (3)4/h5-6,8-10,13H,7H2,1-
    4H3,(H,14,15)/b6-5+/t8-,9
    +,10-/m1/s1/f/h14H;
    COYQGLCTWTYPNM-NWACCPFRDR    		 C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)N(C)
    C)O; C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)
    C)C(O)=O; O=C(O)C(N(C)C)C(O)C(C/C=C/C)C;
    CC=CCC(C)C(C(C(=O)O)N(C)C)O; CC=CC[CH](
    C)[CH](O)[CH](N(C)C)C(O)=O    		 N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
    42343 TMC
    CHEMBL146673
    DB17805
    ZINC000003834174    		 4 C12 H16 N2 O4 InChI=1S/C12H16N2O4/c1-6-
    4-14(11(18)13-10(6)17)8-2
    -9(16)12(5-15)3-7(8)12/h4
    ,7-9,15-16H,2-3,5H2,1H3,(
    H,13,17,18)/t7-,8+,9+,12+
    /m1/s1;
    NOWRLNPOENZFHP-ARHDFHRDSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O; O=C
    1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@
    H]2C3)CO)O; CC1=CN([CH]2C[CH](O)[C]3(CO)
    C[CH]23)C(=O)NC1=O; CC1=CN([C@H]2C[C@H](
    O)[C@]3(CO)C[C@H]23)C(=O)NC1=O    		 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    (N)-METHANOCARBA-THYMIDINE
    42344 TMD
    ZINC000006592736    		 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-4-5
    -6-7(2)9(12)8(11-3)10(13)
    14/h7-9,11-12H,4-6H2,1-3H
    3,(H,13,14)/t7-,8+,9-/m1/
    s1;
    HGBRSLPVPAQWHK-HRDYMLBCSA-N    		 O=C(O)C(NC)C(O)C(CCCC)C; CCCC[CH](C)[CH]
    (O)[CH](NC)C(O)=O; CCCC[C@@H](C)[C@H]([C
    @@H](C(=O)O)NC)O; CCCCC(C)C(C(C(=O)O)NC)
    O; CCCC[C@@H](C)[C@@H](O)[C@H](NC)C(O)=O    		 (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
    42345 TME
    CHEMBL135416    		 7 C3 H8 InChI=1S/C3H8/c1-3-2/h3H2
    ,1-2H3;
    ATUOYWHBWRKTHZ-UHFFFAOYSA-N    		 CCC PROPANE
    42346 TMF
    DB02301
    ZINC000038321464    		 3 C20 H21 N7 O6 InChI=1S/C20H21N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,7,12-13H,5-6,8-9H2,(H,
    23,30)(H,28,29)(H,32,33)(
    H3,21,24,25,31)/t12-,13-/
    m1/s1;
    BHJAPJNOACHPNI-CHWSQXEVSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3C=
    NC4=C(N3C2)C(=O)N=C(N4)N; c1cc(ccc1C(=O)
    N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@H]3C=NC
    4=C([N@]3C2)C(=O)N=C(N4)N; NC1=NC(=O)C2=
    C(N1)N=C[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH
    ](CCC(O)=O)C(O)=O; NC1=NC(=O)C2=C(N1)N=C
    [C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC
    (O)=O)C(O)=O; O=C(O)C(NC(=O)c1ccc(cc1)N3
    CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O    		 5,10-METHYLENE-6-HYDROFOLIC ACID
    42347 TMG
    CHEMBL625
    DB00730
    ZINC000000073711    		 3 C10 H7 N3 S InChI=1S/C10H7N3S/c1-2-4-
    8-7(3-1)12-10(13-8)9-5-14
    -6-11-9/h1-6H,(H,12,13);
    WJCNZQLZVWNLKY-UHFFFAOYSA-N    		 [nH]1c2ccccc2nc1c3cscn3; n2c1c(cccc1)nc2
    c3ncsc3; c1ccc2c(c1)[nH]c(n2)c3cscn3    		 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
    42348 TMH
    CHEMBL1236329
    ZINC000000967579    		 2 C10 H16 InChI=1S/C10H16/c1-7-4-5-
    8-6-9(7)10(8,2)3/h4,8-9H,
    5-6H2,1-3H3/t8-,9-/m1/s1;
    GRWFGVWFFZKLTI-RKDXNWHRSA-N    		 CC1=CC[CH]2C[CH]1C2(C)C; CC1=CC[C@@H]2C[
    C@H]1C2(C)C; C1(=CCC2CC1C2(C)C)C; CC1=CC
    C2CC1C2(C)C    		 (+)-alpha-Pinene;
    (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
    42349 TMI
    ZINC000003812958    		 3 C22 H18 N2 InChI=1S/C22H18N2/c1-3-7-
    18(8-4-1)19-11-13-21(14-1
    2-19)22(24-16-15-23-17-24
    )20-9-5-2-6-10-20/h1-17,2
    2H/t22-/m0/s1;
    OCAPBUJLXMYKEJ-QFIPXVFZSA-N    		 c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccn
    c4; n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4cccc
    c4; c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4
    ccccc4; c1ccc(cc1)[CH](n2ccnc2)c3ccc(cc3
    )c4ccccc4; c1ccc(cc1)c2ccc(cc2)C(c3ccccc
    3)n4ccnc4    		 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE;
    BIFONAZOLE
    42350 TMJ
    CHEMBL286497
    DB08631
    ZINC000013766750    		 3 C15 H15 Cl N2 O2 S InChI=1S/C15H15ClN2O2S/c1
    6-13-2-4-14(5-3-13)18-21(
    19,20)15-6-1-11-7-8-17-10
    -12(11)9-15/h1-6,9,17-18H
    ,7-8,10H2;
    UVSIFVBCHJEYJP-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl;
    Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1;
    Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3    		 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
    7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
    42351 TMK
    CHEMBL5193821    		 1 C21 H21 Cl F4 N6 O5 InChI=1S/C21H21ClF4N6O5/c
    1-5-31-13(8-33)30-32(20(3
    1)35)16-12(23)6-11(18(29-
    16)37-10(3)21(24,25)26)17
    (34)28-15-9(2)7-27-19(36-
    4)14(15)22/h6-7,10,33H,5,
    8H2,1-4H3,(H,27,28,34)/t1
    0-/m0/s1;
    FJYNLQXYLQBCRQ-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F
    )(F)F)C(=O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1
    C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=
    O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1C(=NN(C1=
    O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc
    3c(C)cnc(OC)c3Cl)CO; Cc1cnc(OC)c(Cl)c1NC
    (=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N
    (CC)C1=O; CCN1C(=NN(C1=O)c2nc(O[CH](C)C(
    F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO    		 (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    42352 TML 0 C3 H9 InChI=1/3CH4/h3*1H4;
    ZJCFNHIEEPXKSO-UHFFFAOYAI    		 [CH3].[CH3].[CH3] METHYL PART OF N-TRIMETHYLLYSINE
    42353 TMM
    CHEMBL77562
    DB08632
    ZINC000000391981    		 9 C9 H6 O6 InChI=1S/C9H6O6/c10-7(11)
    4-1-5(8(12)13)3-6(2-4)9(1
    4)15/h1-3H,(H,10,11)(H,12
    ,13)(H,14,15);
    QMKYBPDZANOJGF-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O; c1c(cc(c
    c1C(=O)O)C(=O)O)C(=O)O; O=C(O)c1cc(cc(C(
    =O)O)c1)C(=O)O    		 1,3,5-BENZENETRICARBOXYLIC ACID
    42354 TMN
    CHEMBL1200391
    DB03754    		 0 C4 H11 N O3 InChI=1/C4H11NO3/c5-4(1-6
    ,2-7)3-8/h6-8H,1-3,5H2;
    LENZDBCJOHFCAS-UHFFFAOYAN    		 NC(CO)(CO)CO; OCC(N)(CO)CO; C(C(CO)(CO)N
    )O    		 TRIS(HYDROXYMETHYL)AMINOMETHANE
    42355 TMO
    ZINC000000895494    		 100 C3 H9 N O InChI=1S/C3H9NO/c1-4(2,3)
    5/h1-3H3;
    UYPYRKYUKCHHIB-UHFFFAOYSA-N    		 C[N+](C)(C)[O-]; [O-][N+](C)(C)C trimethylamine oxide
    42356 TMP
    CHEMBL394429
    DB01643
    ZINC000001678872    		 189 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    GYOZYWVXFNDGLU-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2
    )COP(=O)(O)O    		 THYMIDINE-5'-PHOSPHATE
    42357 TMQ 18 C19 H24 N5 O3 InChI=1S/C19H23N5O3/c1-10
    -11(5-6-13-16(10)18(20)24
    -19(21)23-13)9-22-12-7-14
    (25-2)17(27-4)15(8-12)26-
    3/h5-8,22H,9H2,1-4H3,(H4,
    20,21,23,24)/p+1;
    NOYPYLRCIDNJJB-UHFFFAOYSA-O    		 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(n
    c3N)N)C)C; COc1cc(NCc2ccc3[nH+]c(N)nc(N)
    c3c2C)cc(OC)c1OC; Cc1c(ccc2c1c(nc([nH+]2
    )N)N)CNc3cc(c(c(c3)OC)OC)OC    		 TRIMETREXATE
    42358 TMR
    ZINC000006490940    		 0 C7 H14 O3 S InChI=1S/C7H14O3S/c1-4-7(
    11-2)5(8)3-6(9)10-4/h4-9H
    ,3H2,1-2H3/t4-,5+,6-,7-/m
    1/s1;
    PUECVJLJBFVUMI-XZBKPIIZSA-N    		 CS[C@@H]1[C@@H](C)O[C@@H](O)C[C@@H]1O; S
    (C1C(OC(O)CC1O)C)C; CC1C(C(CC(O1)O)O)SC;
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)SC;
    CS[CH]1[CH](C)O[CH](O)C[CH]1O    		 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose;
    2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE;
    2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-ribo-hexose
    42359 TMS
    ZINC000058638690    		 0 C21 H25 N O5 InChI=1S/C21H25NO5/c1-25-
    18-13-16(14-19(26-2)20(18
    )27-3)6-5-15-7-9-17(10-8-
    15)21(24)22-11-4-12-23/h5
    -10,13-14,23H,4,11-12H2,1
    -3H3,(H,22,24)/b6-5+;
    SQVJHGZFSPTRKL-AATRIKPKSA-N    		 COc1cc(C=Cc2ccc(cc2)C(=O)NCCCO)cc(OC)c1O
    C; COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(O
    C)c1OC; O=C(NCCCO)c1ccc(cc1)\C=C\c2cc(OC
    )c(OC)c(OC)c2; COc1cc(cc(c1OC)OC)C=Cc2cc
    c(cc2)C(=O)NCCCO; COc1cc(cc(c1OC)OC)\C=C
    \c2ccc(cc2)C(=O)NCCCO    		 N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE
    42360 TMT
    ZINC000000160217    		 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-4-8
    -6(2)7(5)3/h4H,1-3H3/q+1;
    UHOYCVRPRYFLFR-UHFFFAOYSA-N    		 Cc1scc(C)[n+]1C; Cc1csc([n+]1C)C; s1cc([
    n+](c1C)C)C    		 2,3,4-TRIMETHYL-1,3-THIAZOLE
    42361 TMU
    CHEMBL259850
    DB01950
    ZINC000003818778    		 2 C12 H12 N4 O4 S InChI=1S/C12H12N4O4S/c1-2
    0-9-4-2-8(3-5-9)6-13-11(1
    7)15-12-14-7-10(21-12)16(
    18)19/h2-5,7H,6H2,1H3,(H2
    ,13,14,15,17);
    YAEMHJKFIIIULI-UHFFFAOYSA-N    		 O=C(Nc1ncc(s1)[N+]([O-])=O)NCc2ccc(OC)cc
    2; COc1ccc(cc1)CNC(=O)Nc2ncc(s2)[N+](=O)
    [O-]; COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-]
    )=O)cc1    		 N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
    42362 TMV 2 C12 H21 N4 O8 P S V InChI=1S/C12H17N4O4PS.4H2
    O.V/c1-8-11(3-4-20-21(17,
    18)19)22-7-16(8)6-10-5-14
    -9(2)15-12(10)13;;;;;/h5,
    7H,3-4,6H2,1-2H3,(H3-,13,
    14,15,17,18,19);4*1H2;/q;
    ;;;;+5/p-4;
    FXAJDHPXAUOYGO-UHFFFAOYSA-J    		 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V
    ](O)(O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(
    =O)O[V](O)(O)(O)O)c2C)c(N)n1; O=P(O[V](O
    )(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)
    C)N    		 THIAMINE-PHOSPHOVANADATE
    42363 TMX
    ZINC000035495801    		 2 C9 H20 N O5 InChI=1S/C9H20NO5/c1-10(2
    ,3)6-8(13)7(12)5(4-11)15-
    9(6)14/h5-9,11-14H,4H2,1-
    3H3/q+1/t5-,6-,7-,8-,9-/m
    1/s1;
    SYZAECJPHGGBMC-JGKVKWKGSA-N    		 C[N+](C)(C)C1C(C(C(OC1O)CO)O)O; C[N+](C)
    (C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO
    )O)O; OC1OC(C(O)C(O)C1[N+](C)(C)C)CO; C[
    N+](C)(C)[CH]1[CH](O)O[CH](CO)[CH](O)[CH
    ]1O; C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)
    [C@@H](O)[C@@H]1O    		 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose;
    2-deoxy-2-(trimethylammonio)-beta-D-glucose;
    2-deoxy-2-(trimethylammonio)-D-glucose;
    2-deoxy-2-(trimethylammonio)-glucose
    42364 TMY
    CHEMBL5083439
    ZINC000098209456    		 2 C21 H32 O6 InChI=1S/C21H32O6/c1-6-8-
    9-10-11-12-17(22)15-13-18
    (24-3)21(26-5)20(25-4)16(
    15)14-19(23)27-7-2/h13H,6
    -12,14H2,1-5H3;
    WCYMJQXRLIDSAQ-UHFFFAOYSA-N    		 O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCC
    C; CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)O
    C)OC; CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC
    (=O)OCC    		 ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
    42365 TMZ 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-6(2
    )8-4-7(5)3/h4H,1-3H3/q+1;
    LTPCOIDSGQEHKC-UHFFFAOYSA-N    		 Cc1sc[n+](C)c1C; Cc1c(sc[n+]1C)C; s1c(c(
    [n+](c1)C)C)C    		 3,4,5-TRIMETHYL-1,3-THIAZOLE
    42366 TN0
    ZINC000012630141    		 1 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c1-2
    2-14-8-7-11(9-13(14)20)10
    -15-16(21)19-17(23-15)18-
    12-5-3-2-4-6-12/h2-10,20H
    ,1H3,(H,18,19,21)/b15-10-;
    SQXSMLLCDWJNAC-GDNBJRDFSA-N    		 COc1ccc(cc1O)C=C2C(=O)NC(=Nc3ccccc3)S2;
    COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3;
    COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3ccccc
    3)/S2; COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccc
    cc3    		 (2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
    42367 TN1
    CHEMBL449132
    ZINC000003860772    		 1 C10 H12 O InChI=1S/C10H12O/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h3,
    5,7,11H,1-2,4,6H2;
    SCWNNOCLLOHZIG-UHFFFAOYSA-N    		 Oc1cccc2CCCCc12; Oc1cccc2c1CCCC2; c1cc2c
    (c(c1)O)CCCC2    		 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
    42368 TN2
    CHEMBL370595
    ZINC000096309556    		 2 C12 H7 Cl2 N O4 InChI=1S/C12H7Cl2NO4/c13-
    7-1-3-12(10(16)5-7)19-11-
    4-2-8(15(17)18)6-9(11)14/
    h1-6,16H;
    DEDBMNCDHFNYKX-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl
    ; Clc2cc(ccc2Oc1ccc(Cl)cc1O)[N+]([O-])=O
    ; Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O    		 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
    42369 TN3
    CHEMBL197474
    ZINC000028562852    		 2 C14 H11 Cl2 N O3 InChI=1S/C14H11Cl2NO3/c1-
    17-14(19)8-2-4-12(10(16)6
    -8)20-13-5-3-9(15)7-11(13
    )18/h2-7,18H,1H3,(H,17,19
    );
    IWVJLENCOIFPGH-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; Clc
    2cc(ccc2Oc1ccc(Cl)cc1O)C(=O)NC; CNC(=O)c
    1ccc(c(c1)Cl)Oc2ccc(cc2O)Cl    		 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMIDE
    42370 TN4
    ZINC000015285990    		 5 C19 H30 Cl N O6 InChI=1S/C19H30ClNO6/c1-1
    1(2)6-7-13-19(4,27-13)16-
    15(25-5)12(8-9-18(16,3)24
    )26-17(23)21-14(22)10-20/
    h6,12-13,15-16,24H,7-10H2
    ,1-5H3,(H,21,22,23)/t12-,
    13-,15-,16+,18-,19+/m1/s1;
    OUUSPVSSNHLIGE-AGYLCKTBSA-N    		 ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C
    )C)C)C2OC)C; CC(=CCC1C(O1)(C)C2C(C(CCC2(
    C)O)OC(=O)NC(=O)CCl)OC)C; CO[CH]1[CH](CC
    [C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=
    O)NC(=O)CCl; CC(=CC[C@@H]1C(O1)(C)[C@H]2
    [C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)C
    Cl)OC)C; CO[C@@H]1[C@@H](CC[C@@](C)(O)[C
    @H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=
    O)CCl    		 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate;
    TNP-470 (Open form)
    42371 TN5
    CHEMBL383166
    ZINC000028531000    		 2 C12 H9 Cl2 N O2 InChI=1S/C12H9Cl2NO2/c13-
    7-1-3-12(10(16)5-7)17-11-
    4-2-8(15)6-9(11)14/h1-6,1
    6H,15H2;
    MCYCMAVHVQGDNE-UHFFFAOYSA-N    		 Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; c1cc(c(cc
    1N)Cl)Oc2ccc(cc2O)Cl; Clc2cc(ccc2Oc1ccc(
    Cl)cc1O)N    		 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
    42372 TN6
    ZINC000058633663    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    (4-2)9(6,7)8/h3-4H2,1-2H3
    ,(H2,6,7,8);
    NBAUUSKPFGFBQZ-UHFFFAOYSA-N    		 O=P(O)(O)N(CC)CC; CCN(CC)P(=O)(O)O; CCN(
    CC)[P](O)(O)=O    		 diethylphosphoramidic acid
    42373 TN7
    ZINC000058633666    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    -9(6,7)8-4-2/h3-4H2,1-2H3
    ,(H2,5,6,7);
    WWWOVWHNZIPEII-UHFFFAOYSA-N    		 CCNP(=O)(O)OCC; CCN[P](O)(=O)OCC; O=P(O)
    (OCC)NCC; CCN[P@](=O)(O)OCC    		 ethyl hydrogen ethylamidophosphate
    42374 TN8
    CHEMBL4214017    		 3 C15 H16 I N3 O2 S Se InChI=1S/C15H16IN3O2SSe/c
    16-12-3-5-13(6-4-12)19-15
    (23)18-10-9-11-1-7-14(8-2
    -11)22(17,20)21/h1-8H,9-1
    0H2,(H2,17,20,21)(H2,18,1
    9,23);
    FXNHQTUZYHDCOC-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(
    =O)N; c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[Se
    H])S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC([S
    eH])=Nc2ccc(I)cc2)cc1    		 ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
    42375 TN9 1 C21 H36 N10 O3 InChI=1S/C21H36N10O3/c1-2
    -3-4-5-7-32-9-11-34-12-10
    -33-8-6-31-18-21(26-29-31
    )17-30(15-19-13-22-27-24-
    19)16-20-14-23-28-25-20/h
    13-14,18H,2-12,15-17H2,1H
    3,(H,22,24,27)(H,23,25,28
    );
    TULQAAWRGBJEDU-UHFFFAOYSA-N    		 CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[
    nH]nn3)nn1; CCCCCCOCCOCCOCCn1cc(nn1)CN(C
    c2c[nH]nn2)Cc3cn[nH]n3    		 N-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1H-1,2,3-triazol-4-yl)-N-(2H-1,2,3-triazol-4-ylmethyl)methanamine
    42376 TNA
    ZINC000058633669    		 4 C13 H23 N3 O8 InChI=1S/C13H23N3O8/c14-7
    (11(19)20)3-5-15-9(13(23)
    24)4-6-16-8(12(21)22)1-2-
    10(17)18/h7-9,15-16H,1-6,
    14H2,(H,17,18)(H,19,20)(H
    ,21,22)(H,23,24)/t7-,8-,9
    -/m0/s1;
    PCXSNYIAEDAACL-CIUDSAMLSA-N    		 C(CC(=O)O)C(C(=O)O)NCCC(C(=O)O)NCCC(C(=O
    )O)N; N[CH](CCN[CH](CCN[CH](CCC(O)=O)C(O
    )=O)C(O)=O)C(O)=O; N[C@@H](CCN[C@@H](CCN
    [C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O; O=
    C(O)C(NCCC(NCCC(N)C(=O)O)C(=O)O)CCC(=O)O
    ; C(CC(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O
    )O)NCC[C@@H](C(=O)O)N    		 N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-L-glutamic acid;
    thermonicotianamine
    42377 TNB
    ZINC000058638409    		 0 C9 H8 N4 O8 S InChI=1S/C9H8N4O8S/c10-5(
    9(14)15)3-22-8-6(12(18)19
    )1-4(11(16)17)2-7(8)13(20
    )21/h1-2,5H,3,10H2,(H,14,
    15)/t5-/m0/s1;
    HZVLUUGPGJKXHN-YFKPBYRVSA-N    		 c1c(cc(c(c1[N+](=O)[O-])SCC(C(=O)O)N)[N+
    ](=O)[O-])[N+](=O)[O-]; c1c(cc(c(c1[N+](
    =O)[O-])SC[C@@H](C(=O)O)N)[N+](=O)[O-])[
    N+](=O)[O-]; N[CH](CSc1c(cc(cc1[N+]([O-]
    )=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O; N[
    C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)[N+]([O-])=O)C(O)=O; [O-][N+](=O)c1c
    c(cc([N+]([O-])=O)c1SCC(C(=O)O)N)[N+]([O
    -])=O    		 S-(2,3,6-TRINITROPHENYL)CYSTEINE
    42378 TNC
    ZINC000103558279    		 1 C21 H20 N2 O6 InChI=1S/C21H20N2O6/c1-23
    (2)16-10-7-9-6-8-4-3-5-11
    (24)12(8)17(25)13(9)18(26
    )14(10)19(27)15(20(16)28)
    21(22)29/h3-6,10,16,24-27
    H,7H2,1-2H3,(H2,22,29)/t1
    0-,16+/m1/s1;
    CSMTWDGQMUIMDU-HWPZZCPQSA-N    		 CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O
    )C(=O)N)O)O)O)O; CN(C)[CH]1[CH]2Cc3cc4cc
    cc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O;
    O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2
    CC3C(N(C)C)C4=O; CN(C)[C@H]1[C@@H]2Cc3cc
    4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)
    O; CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)
    c3C(=C2C(=C(C(N)=O)C1=O)O)O    		 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE;
    DEHYDRATED SANCYCLINE
    42379 TND
    DB04477
    ZINC000058638411    		 8 C29 H32 N6 O6 InChI=1S/C29H32N6O6/c1-39
    -18-10-17(11-19(12-18)40-
    2)28(38)34-23-25(37)22(13
    -36)41-29(23)35-15-32-24-
    26(30-14-31-27(24)35)33-2
    1-9-5-7-16-6-3-4-8-20(16)
    21/h3-4,6,8,10-12,14-15,2
    1-23,25,29,36-37H,5,7,9,1
    3H2,1-2H3,(H,34,38)(H,30,
    31,33)/t21-,22-,23-,25-,2
    9-/m1/s1;
    FDZQGEIYGFPMOB-ZUURFMEUSA-N    		 COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H
    ](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5ccc
    c6)CO)O; COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C
    @H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5C
    CCc6ccccc56)ncnc34; COc1cc(cc(c1)OC)C(=O
    )NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)
    CO)O; COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56
    )ncnc34; O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(O
    C6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO    		 N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
    42380 TNE
    ZINC000012359923    		 3 C8 H13 N O InChI=1S/C8H13NO/c1-9-6-2
    -3-7(9)5-8(10)4-6/h6-7H,2
    -5H2,1H3/t6-,7+;
    QQXLDOJGLXJCSE-KNVOCYPGSA-N    		 CN1[C@H]2CC[C@@H]1CC(=O)C2; CN1C2CCC1CC(
    =O)C2; CN1[CH]2CC[CH]1CC(=O)C2; O=C1CC2N
    (C)C(C1)CC2    		 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
    TROPINONE
    42381 TNF
    CHEMBL108541
    DB03651
    ZINC000001883067    		 15 C6 H3 N3 O7 InChI=1S/C6H3N3O7/c10-6-4
    (8(13)14)1-3(7(11)12)2-5(
    6)9(15)16/h1-2,10H;
    OXNIZHLAWKMVMX-UHFFFAOYSA-N    		 c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[
    N+](=O)[O-]; Oc1c(cc(cc1[N+]([O-])=O)[N+
    ]([O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc
    (cc([N+]([O-])=O)c1O)[N+]([O-])=O    		 PICRIC ACID;
    2,4,6-TRINITROPHENOL
    42382 TNG
    CHEMBL730
    DB00727
    ZINC000008214625    		 1 C3 H5 N3 O9 InChI=1S/C3H5N3O9/c7-4(8)
    13-1-3(15-6(11)12)2-14-5(
    9)10/h3H,1-2H2;
    SNIOPGDIGTZGOP-UHFFFAOYSA-N    		 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-
    ])=O; C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O
    [N+](=O)[O-]; O=[N+]([O-])OC(CO[N+]([O-]
    )=O)CO[N+](=O)[O-]    		 propane-1,2,3-triyl trinitrate;
    nitroglycerin
    42383 TNH
    ZINC000212178500    		 1 C25 H30 N4 O InChI=1S/C25H30N4O/c30-25
    (19-10-9-15-26-18-19)28-1
    7-8-2-1-7-16-27-24-20-11-
    3-5-13-22(20)29-23-14-6-4
    -12-21(23)24/h3,5,9-11,13
    ,15,18H,1-2,4,6-8,12,14,1
    6-17H2,(H,27,29)(H,28,30);
    QMTDQDYAGOQABA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c
    4cccnc4; O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC
    2)c4cccnc4; O=C(NCCCCCCNc1c2CCCCc2nc3ccc
    cc13)c4cccnc4    		 N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide;
    2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide
    42384 TNI 2 C13 H8 Br2 Cl N O2 InChI=1S/C13H8Br2ClNO2/c1
    4-9-4-13(12(6-18)17-5-9)1
    9-7-8-1-2-11(16)10(15)3-8
    /h1-6H,7H2;
    OOQAVDHJTTURSY-UHFFFAOYSA-N    		 c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl; Clc1c
    cc(COc2cc(Br)cnc2C=O)cc1Br; O=Cc1ncc(Br)
    cc1OCc1ccc(Cl)c(Br)c1    		 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
    42385 TNJ 4 C19 H22 F2 N4 O InChI=1S/C19H22F2N4O/c1-9
    -16-12(13(6-22)15(21)18(2
    6)25(16)11-2-3-11)4-14(20
    )17(9)24-7-10-5-19(10,23)
    8-24/h4,10-11H,2-3,5-8,22
    -23H2,1H3/t10-,19-/m1/s1;
    LZLLPIGCIXMSRM-GIGQVBGESA-N    		 Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(
    =O)N(C5CC5)c14)CN; Cc1c(N2C[C@H]3C[C@@]3
    (N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN;
    Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C
    (C(=O)N2C5CC5)F)CN; Cc1c2c(cc(c1N3CC4CC4
    (C3)N)F)C(=C(C(=O)N2C5CC5)F)CN; c3(C)c2N
    (C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)
    CN)F    		 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
    42386 TNK
    CHEMBL436546
    DB08634
    ZINC000003580965    		 3 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-16
    (2)20-19(13-17-9-5-3-6-10
    -17)24(22(26)23-21(20)25)
    15-27-14-18-11-7-4-8-12-1
    8/h3-12,16H,13-15H2,1-2H3
    ,(H,23,25,26);
    KSAAUHMSLCPIEX-UHFFFAOYSA-N    		 CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)N
    C1=O; O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3
    ccccc3)C(C)C; CC(C)C1=C(N(C(=O)NC1=O)COC
    c2ccccc2)Cc3ccccc3    		 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
    42387 TNL
    CHEMBL1236345
    DB01676
    ZINC000014880028    		 5 C7 H5 N3 O6 InChI=1S/C7H5N3O6/c1-4-6(
    9(13)14)2-5(8(11)12)3-7(4
    )10(15)16/h2-3H,1H3;
    SPSSULHKWOKEEL-UHFFFAOYSA-N    		 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+
    ](=O)[O-]; Cc1c(cc(cc1[N+]([O-])=O)[N+](
    [O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc(c
    c([N+]([O-])=O)c1C)[N+]([O-])=O    		 2,4,6-TRINITROTOLUENE;
    TNT
    42388 TNM
    CHEMBL1162283
    ZINC000022066684    		 5 C9 H15 N5 O7 P2 InChI=1S/C9H15N5O7P2/c1-6
    (20-5-22(15,16)21-23(17,1
    8)19)2-14-4-13-7-8(10)11-
    3-12-9(7)14/h3-4,6H,2,5H2
    ,1H3,(H,15,16)(H2,10,11,1
    2)(H2,17,18,19)/t6-/m1/s1;
    BQDRSOMUPPCKPB-ZCFIWIBFSA-N    		 C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P]
    (O)(O)=O; C[C@H](Cn1cnc2c(N)ncnc12)OC[P@
    @](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2c1n
    cnc2N)OC[P@](=O)(O)OP(=O)(O)O; CC(Cn1cnc
    2c1ncnc2N)OCP(=O)(O)OP(=O)(O)O    		 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid;
    Tenofovir-monophosphate;
    PMPA-monophosphate
    42389 TNN
    CHEMBL4636420    		 4 C27 H19 N O8 InChI=1S/C27H19NO8/c1-12(
    29)26-17-7-5-3-4-6-8-18(3
    1)27(26,36-26)14-11-15(30
    )20-21(22(14)28-17)25(34)
    19-13(23(20)32)9-10-16(35
    -2)24(19)33/h3-4,9-12,17-
    18,28-31,33H,1-2H3/b4-3-/
    t12-,17+,18-,26+,27+/m1/s
    1;
    DJOMZYYFFHCVSQ-UBZKRVARSA-N    		 COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[
    CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O;
    COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C
    #C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C
    (=O)c2c1O; CC(C12C3C#CC=CC#CC(C1(O2)c4cc
    (c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O
    ; C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([
    C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)
    OC)C5=O)O)O)O; CC(O)C15OC16c4cc(O)c3C(=O
    )c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O    		 (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione;
    tiancimycin
    42390 TNO
    CHEMBL232380
    ZINC000001865445    		 1 C11 H9 N O4 S InChI=1S/C11H9NO4S/c1-16-
    8-4-6(2-3-7(8)13)5-9-10(1
    4)12-11(15)17-9/h2-5,13H,
    1H3,(H,12,14,15)/b9-5-;
    KAICHBSRWFIESE-UITAMQMPSA-N    		 COc1cc(ccc1O)/C=C/2SC(=O)NC/2=O; COc1cc(
    ccc1O)C=C2C(=O)NC(=O)S2; COc1cc(ccc1O)/C
    =C\2/C(=O)NC(=O)S2; COc1cc(ccc1O)C=C2SC(
    =O)NC2=O    		 (5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
    42391 TNP
    DB02310    		 0 C17 H19 N2 InChI=1S/C17H19N2/c1-10-6
    -14-12(3)13(4)15-7-11(2)9
    -19(5)17(15)16(14)18-8-10
    /h6-9H,1-5H3/q+1;
    FQTUZNACZKILMC-UHFFFAOYSA-N    		 n2cc(cc3c(c(c1cc(c[n+](c1c23)C)C)C)C)C;
    Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C; Cc
    1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23    		 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
    42392 TNQ 0 C13 H15 N3 O5 InChI=1S/C13H15N3O5/c14-8
    (13(20)21)3-6-4-16-11-7(6
    )1-2-9(12(11)19)15-5-10(1
    7)18/h1-2,4,8,15-16,19H,3
    ,5,14H2,(H,17,18)(H,20,21
    )/t8-/m0/s1;
    OVNQKDAKGBDVIB-QMMMGPOBSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NCC(=O
    )O; N[C@@H](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc
    12)C(O)=O; c1cc(c(c2c1c(c[nH]2)C[C@@H](C
    (=O)O)N)O)NCC(=O)O; N[CH](Cc1c[nH]c2c(O)
    c(NCC(O)=O)ccc12)C(O)=O; NC(C(=O)O)Cc1cn
    c2c1ccc(c2O)NCC(=O)O    		 6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
    42393 TNR
    CHEMBL1236347
    DB02397    		 0 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c1-4(
    15)13-7-9(17)8(16)6(2-14)
    21-11(7)20-3-5(12)10(18)1
    9/h5-9,11,14,16-17H,2-3,1
    2H2,1H3,(H,13,15)(H,18,19
    )/t5-,6+,7+,8-,9+,11-/m0/
    s1;
    REDMNGDGDYFZRE-WKWISIMFSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    OC[CH](N)C(O)=O; CC(=O)N[C@@H]1[C@H]([C@
    H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)
    O; O=C(O)C(N)COC1OC(C(O)C(O)C1NC(=O)C)CO
    ; CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O;
    CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](
    CO)O[C@@H]1OC[C@H](N)C(O)=O    		 O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERINE
    42394 TNS
    DB08635
    ZINC000058650441    		 4 C20 H22 N2 O4 InChI=1S/C20H22N2O4/c1-21
    (15-3-2-4-20(23)24)18-11-
    7-16(8-12-18)5-6-17-9-13-
    19(14-10-17)22(25)26/h5-1
    4H,2-4,15H2,1H3,(H,23,24)
    /b6-5+;
    QLLZAVDYYAQESE-AATRIKPKSA-N    		 CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+
    ](=O)[O-]; CN(CCCCC(O)=O)c1ccc(\C=C\c2cc
    c(cc2)[N+]([O-])=O)cc1; CN(CCCCC(=O)O)c1
    ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]; CN(
    CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])
    =O)cc1; [O-][N+](=O)c1ccc(cc1)\C=C\c2ccc
    (N(C)CCCCC(=O)O)cc2    		 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID;
    5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID
    42395 TNT
    CHEMBL23013
    DB13296
    ZINC000001665564    		 0 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c18-1
    6(19)12-2-6-14(7-3-12)22-
    10-1-11-23-15-8-4-13(5-9-
    15)17(20)21/h2-9H,1,10-11
    H2,(H3,18,19)(H3,20,21);
    WTFXJFJYEJZMFO-UHFFFAOYSA-N    		 O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H
    ])N)cc2; c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)
    C(=N)N; NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=
    N)cc1    		 1,3-BIS(AMIDINOPHENOXY)PROPANE
    42396 TNU
    ZINC000107525210    		 2 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-7
    (2)13-5-4-12(6)9-10-8(3)1
    1-14-9/h6-7H,4-5H2,1-3H3/
    t6-,7-/m1/s1;
    ZYTILAVGDCNHRS-RNFRBKRXSA-N    		 C[CH]1OCCN([CH]1C)c2snc(C)n2; Cc1nc(sn1)
    N2CCOC(C2C)C; Cc1nc(sn1)N2CCO[C@@H]([C@H
    ]2C)C; C[C@H]1OCCN([C@@H]1C)c2snc(C)n2;
    Cc1nc(sn1)N1CCOC(C)C1C    		 (2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
    42397 TNV
    CHEMBL1236349
    ZINC000013516370    		 3 C9 H16 N5 O10 P3 InChI=1S/C9H16N5O10P3/c1-
    6(2-14-4-13-7-8(10)11-3-1
    2-9(7)14)22-5-25(15,16)23
    -27(20,21)24-26(17,18)19/
    h3-4,6H,2,5H2,1H3,(H,15,1
    6)(H,20,21)(H2,10,11,12)(
    H2,17,18,19)/t6-/m1/s1;
    IACQCQDWSIQSRP-ZCFIWIBFSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](O)(=O)O
    [P@@](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2
    c1ncnc2N)OC[P@](=O)(O)O[P@](=O)(O)OP(=O)
    (O)O; CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)OP(=O
    )(O)OP(=O)(O)O; C[CH](Cn1cnc2c(N)ncnc12)
    OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O    		 [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE;
    TENOFOVIR-DIPHOSPHATE
    42398 TNW
    CHEMBL5075691    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-1
    1-5-4-6-13(9-11)21-15-10-
    12(18)7-8-14(15)16(20(2)3
    )19-17(21)22/h4-10H,1-3H3;
    CQCXBTFANPRPTE-UHFFFAOYSA-N    		 Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl;
    CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc
    13    		 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
    42399 TNX
    ZINC000584905766    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-4(1
    4)9-5-3-13-6(2-10)8(12)7(
    5)11/h3,6-8,10-12H,2H2,1H
    3,(H,9,14)/t6-,7-,8-/m1/s
    1;
    VWPHMQQBRGEPGS-BWZBUEFSSA-N    		 CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO;
    CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O;
    C=1OC(C(C(C=1NC(=S)C)O)O)CO; CC(=S)NC1=C
    OC(C(C1O)O)CO; CC(=S)NC1=CO[CH](CO)[CH](
    O)[CH]1O    		 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol;
    N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide;
    N-thioacetyl-D-glucal;
    NTA-glucal
    42400 TNY
    CHEMBL1236350    		 0 C12 H22 N2 O8 InChI=1S/C12H22N2O8/c1-4(
    7(13)11(19)20)21-12-8(14-
    5(2)16)10(18)9(17)6(3-15)
    22-12/h4,6-10,12,15,17-18
    H,3,13H2,1-2H3,(H,14,16)(
    H,19,20)/t4-,6-,7+,8-,9+,
    10-,12+/m1/s1;
    KUIFHYPNNRVEKZ-VIJRYAKMSA-N    		 CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O
    )C; C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1NC(C)=O)[CH](N)C(O)=O; C[C@@H](O[C@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=
    O)[C@H](N)C(O)=O; C[C@H]([C@@H](C(=O)O)N
    )O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)NC(=O)C; O=C(O)C(N)C(OC1OC(C(O)C(O)C
    1NC(=O)C)CO)C    		 (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
    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).