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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18601
    DQW
    ZINC000000388652    		 7 C6 H14 O3 InChI=1S/C6H14O3/c1-5(7)3
    -9-4-6(2)8/h5-8H,3-4H2,1-
    2H3/t5-,6-/m0/s1;
    AZUXKVXMJOIAOF-WDSKDSINSA-N    		 CC(COCC(C)O)O; C[C@@H](COC[C@H](C)O)O; C
    [CH](O)COC[CH](C)O; C[C@H](O)COC[C@H](C)
    O    		 (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol
    18602
    DQX
    CHEMBL1092926
    ZINC000049070412    		 2 C27 H28 F2 N6 O InChI=1S/C27H28F2N6O/c28-
    23-12-18(13-24(29)22(23)1
    7-34-8-10-36-11-9-34)21-2
    -1-3-25-27(21)33-26(15-31
    -25)19-14-32-35(16-19)20-
    4-6-30-7-5-20/h1-3,12-16,
    20,30H,4-11,17H2;
    IBPVXAOOVUAOKJ-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c
    5cnn(c5)C6CCNCC6; c1cc(c2c(c1)ncc(n2)c3c
    nn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F    		 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
    18603
    DQY    		 10 C5 H12 O2 S InChI=1S/C5H12O2S/c1-8(2)
    4-3-5(6)7/h8H,3-4H2,1-2H3
    ,(H,6,7);
    BBSYGEAKHYDEGI-UHFFFAOYSA-N    		 CS(C)CCC(=O)O; O=C(O)CCS(C)C; C[SH](C)CC
    C(O)=O    		 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
    18604
    DQZ
    CHEMBL1829799
    ZINC000002574309    		 5 C9 H9 Br O2 InChI=1S/C9H9BrO2/c10-8-4
    -1-7(2-5-8)3-6-9(11)12/h1
    -2,4-5H,3,6H2,(H,11,12);
    NCSTWHYWOVZDOC-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)O)Br; OC(=O)CCc1ccc(Br)c
    c1    		 3-(4-bromophenyl)propanoic acid
    18605
    DR0
    ZINC000034150377    		 0 C9 H22 N O InChI=1S/C9H22NO/c1-4-5-6
    -7-8-10(2,3)9-11/h11H,4-9
    H2,1-3H3/q+1;
    HSCKPPPLTPBXED-UHFFFAOYSA-N    		 OC[N+](CCCCCC)(C)C; CCCCCC[N+](C)(C)CO N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM
    18606
    DR1
    CHEMBL119096
    ZINC000000898100    		 0 C16 H12 N2 InChI=1S/C16H12N2/c1-18-1
    5-9-5-2-6-11(15)10-14-16(
    18)12-7-3-4-8-13(12)17-14
    /h2-10H,1H3;
    KURWKDDWCJELSV-UHFFFAOYSA-N    		 Cn1c2ccccc2cc3nc4ccccc4c13; Cn1c2ccccc2c
    c-3nc4ccccc4c13; N2=C1C(C=CC=C1)=C4C2=Cc
    3ccccc3N4C    		 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE;
    CRYPTOLEPINE
    18607
    DR2    		 0 C20 H35 N O15 InChI=1S/C20H35NO15/c1-5-
    10(25)13(28)15(30)19(32-5
    )36-17-14(29)11(26)7(3-22
    )34-20(17)35-16-8(4-23)33
    -18(31)9(12(16)27)21-6(2)
    24/h5,7-20,22-23,25-31H,3
    -4H2,1-2H3,(H,21,24)/t5-,
    7+,8+,9+,10+,11-,12+,13+,
    14-,15-,16+,17+,18+,19-,2
    0-/m0/s1;
    PHTAQVMXYWFMHF-QVPNGJTFSA-N    		 O=C(NC3C(O)C(OC2OC(C(O)C(O)C2OC1OC(C)C(O
    )C(O)C1O)CO)C(OC3O)CO)C; CC1C(C(C(C(O1)O
    C2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO
    )O)O)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C
    @@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]
    2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(
    =O)C)O)CO)CO)O)O)O)O)O; C[CH]1O[CH](O[CH
    ]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH]
    (O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[CH](O)[
    CH](O)[CH]1O; C[C@@H]1O[C@@H](O[C@@H]2[C
    @@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3
    [C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3C
    O)[C@@H](O)[C@H](O)[C@@H]1O    		 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE;
    H TYPE II TRISACCHARIDE
    18608
    DR3    		 0 C20 H35 N O15 InChI=1S/C20H35NO15/c1-5-
    10(25)13(28)15(30)19(32-5
    )36-17-14(29)11(26)7(3-22
    )34-20(17)35-16-9(21-6(2)
    24)18(31)33-8(4-23)12(16)
    27/h5,7-20,22-23,25-31H,3
    -4H2,1-2H3,(H,21,24)/t5-,
    7+,8+,9+,10+,11-,12+,13+,
    14-,15-,16+,17+,18+,19-,2
    0-/m0/s1;
    MGSDFCKWGHNUSM-QVPNGJTFSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)
    O[CH]2O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3
    NC(C)=O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[
    C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C
    O)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H
    ](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@
    H]1O; O=C(NC3C(OC2OC(C(O)C(O)C2OC1OC(C)C
    (O)C(O)C1O)CO)C(O)C(OC3O)CO)C; CC1C(C(C(
    C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=
    O)C)CO)O)O)O)O)O    		 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose;
    H TYPE I TRISACCHARIDE
    18609
    DR4
    DB04680
    ZINC000012504461    		 2 C16 H30 O8 InChI=1S/C16H30O8/c1-22-1
    2(18)8-6-4-2-3-5-7-9-23-1
    6-15(21)14(20)13(19)11(10
    -17)24-16/h11,13-17,19-21
    H,2-10H2,1H3/t11-,13+,14+
    ,15-,16-/m1/s1;
    ZJZBQHWSENWEMY-DZQJYWQESA-N    		 O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC
    (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC(
    =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O; COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O; COC(=O)CCCCC
    CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@
    H]1O    		 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE;
    GALACTOSE GREASE
    18610
    DR5    		 0 C13 H24 O11 InChI=1S/C13H24O11/c1-21-
    12-10(20)8(18)11(5(3-15)2
    3-12)24-13-9(19)7(17)6(16
    )4(2-14)22-13/h4-20H,2-3H
    2,1H3/t4-,5-,6+,7+,8-,9-,
    10-,11-,12-,13+/m1/s1;
    FHNIYFZSHCGBPP-ABBMIVAOSA-N    		 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)
    O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)
    O)O)O)O; CO[CH]1O[CH](CO)[CH](O[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O;
    CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@
    H]1O; OC2C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC
    2OC)CO; COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)
    CO)O)O)O)O)O    		 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE;
    BETA-METHYLLACTOSIDE
    18611
    DR6
    DB04682    		 4 C74 H142 O31 InChI=1S/C74H142O31/c1-73
    (2,3)70-74(4,5)71-6-8-72(
    9-7-71)105-69-68-104-67-6
    6-103-65-64-102-63-62-101
    -61-60-100-59-58-99-57-56
    -98-55-54-97-53-52-96-51-
    50-95-49-48-94-47-46-93-4
    5-44-92-43-42-91-41-40-90
    -39-38-89-37-36-88-35-34-
    87-33-32-86-31-30-85-29-2
    8-84-27-26-83-25-24-82-23
    -22-81-21-20-80-19-18-79-
    17-16-78-15-14-77-13-12-7
    6-11-10-75/h6-9,75H,10-70
    H2,1-5H3;
    WEGJDERSZWOWIB-UHFFFAOYSA-N    		 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C; C
    C(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO; CC
    (C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1    		 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL);
    OCTYLPHENOXYPOLYETHOXYETHANOL;
    ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE;
    TRITON X-305;
    ANAPOE-305
    18612
    DR7
    CHEMBL1163
    DB01072
    ZINC000003941496    		 24 C38 H52 N6 O7 InChI=1S/C38H52N6O7/c1-37
    (2,3)31(41-35(48)50-7)33(
    46)40-29(22-25-14-10-9-11
    -15-25)30(45)24-44(43-34(
    47)32(38(4,5)6)42-36(49)5
    1-8)23-26-17-19-27(20-18-
    26)28-16-12-13-21-39-28/h
    9-21,29-32,45H,22-24H2,1-
    8H3,(H,40,46)(H,41,48)(H,
    42,49)(H,43,47)/t29-,30-,
    31+,32+/m0/s1;
    AXRYRYVKAWYZBR-GASGPIRDSA-N    		 CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(
    cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O
    )NC(=O)OC; COC(=O)N[C@H](C(=O)N[C@@H](Cc
    1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)
    NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C;
    COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](
    O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(=
    O)OC)C(C)(C)C)C(C)(C)C; O=C(OC)NC(C(=O)N
    C(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)
    (C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C; CC(C)
    (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C
    N(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C
    )C)NC(=O)OC)O)NC(=O)OC    		 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER;
    ATAZANAVIR;
    METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE
    18613
    DR8
    ZINC000038792034    		 0 C10 H12 N InChI=1S/C10H12N/c1-5-6-7
    -8-9-10-11(2,3)4/h1-4H3/q
    +1;
    AKYJILYZPCHMQA-UHFFFAOYSA-N    		 C(C#CC#C[N+](C)(C)C)#CC; CC#CC#CC#C[N+](
    C)(C)C    		 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM
    18614
    DR9
    DB04683
    ZINC000053683609    		 23 C40 H75 O10 P InChI=1S/C40H75O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-39(43)47
    -35-38(36-49-51(45,46)48-
    34-37(42)33-41)50-40(44)3
    2-30-28-26-24-22-19-16-14
    -12-10-8-6-4-2/h14,16-18,
    37-38,41-42H,3-13,15,19-3
    6H2,1-2H3,(H,45,46)/b16-1
    4-,18-17-/t37-,38-/m1/s1;
    QGIXWNRQEFVVRM-CTDKCSBDSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    (CO)O)OC(=O)CCCCCCCC=CCCCCCC; O=C(OC(COP
    (=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCC
    CCC)CCCCCCC\C=C/CCCCCC; CCCCCCCC\C=C/CCC
    CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](
    CO)O)OC(=O)CCCCCCC\C=C/CCCCCC; CCCCCCCCC
    =CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](
    O)CO)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCCC\C=
    C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@
    H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC    		 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL;
    (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE
    18615
    DRA
    DB03219
    ZINC000098208809    		 2 C40 H51 N O14 InChI=1S/C40H51NO14/c1-7-
    40(49)16-27(32-22(39(40)4
    8)13-21-33(36(32)47)35(46
    )31-20(34(21)45)9-8-10-25
    (31)43)53-29-14-23(41(5)6
    )37(18(3)51-29)55-30-15-2
    6(44)38(19(4)52-30)54-28-
    12-11-24(42)17(2)50-28/h8
    -10,13,17-19,23,26-30,37-
    39,43-44,47-49H,7,11-12,1
    4-16H2,1-6H3/t17-,18+,19+
    ,23+,26+,27+,28+,29+,30+,
    37-,38+,39-,40-/m1/s1;
    OQDCVONZQOVIMP-UNQJTBPASA-N    		 CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cc
    cc4O)C3=O)[C@H]1O)O[C@H]5C[C@@H]([C@@H](
    [C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](
    O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O;
    CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C
    [CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](
    C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)
    cccc7C(=O)c6cc5[CH]1O; O=C2c1cc7c(c(O)c1
    C(=O)c3c2cccc3O)C(OC6OC(C(OC5OC(C(OC4OC(
    C(=O)CC4)C)C(O)C5)C)C(N(C)C)C6)C)CC(O)(C
    C)C7O; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc
    c4O)C3=O)C1O)OC5CC(C(C(O5)C)OC6CC(C(C(O6
    )C)OC7CCC(=O)C(O7)C)O)N(C)C)O; CC[C@@]1(
    O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C
    @H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[
    C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)
    c7c(O)cccc7C(=O)c6cc5[C@H]1O    		 11-DEOXY-BETA-RHODOMYCIN
    18616
    DRB
    DB01663    		 2 C50 H57 N7 O Ru InChI=1S/C30H41N3O.2C10H8
    N2.Ru/c1-21-10-12-31-27(1
    4-21)28-20-22(11-13-32-28
    )8-6-4-2-3-5-7-9-29(34)33
    -30-25-16-23-15-24(18-25)
    19-26(30)17-23;2*1-3-7-11
    -9(5-1)10-6-2-4-8-12-10;/
    h10-14,20,23-26,30H,2-9,1
    5-19H2,1H3,(H,33,34);2*1-
    8H;/q3*-2;+8/b28-27-;2*10
    -9-;/t23-,24+,25-,26+,30-
    ;;;;
    IGSCYCAKHRXAKK-KBBCMHLPSA-N    		 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=
    CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C
    9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3; CC1=
    CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4
    C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7
    %10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=
    C1; O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12
    cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6c
    cccn67)(n8ccccc8c9ccccn9%10)n%11cc%12    		 DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
    18617
    DRC
    CHEMBL34432    		 0 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c21-1
    8-14-4-1-2-7-17(14)23-19-
    15(18)5-3-6-16(19)20(25)2
    2-8-9-24-10-12-26-13-11-2
    4/h1-7H,8-13H2,(H2,21,23)
    (H,22,25);
    CUJXCTHCYRNLIF-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCN4CCOCC
    4)N; O=C(NCCN1CCOCC1)c4c3nc2ccccc2c(N)c3
    ccc4; Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4C
    COCC4    		 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE
    18618
    DRD
    CHEMBL216395
    ZINC000016052148    		 1 C35 H35 N O5 InChI=1S/C35H35NO5/c1-4-1
    0-28-27-17-15-26(33(37)24
    -11-6-5-7-12-24)23-25(27)
    16-18-31(28)40-22-9-20-36
    -21-19-29-30(36)13-8-14-3
    2(29)41-35(2,3)34(38)39/h
    5-8,11-19,21,23H,4,9-10,2
    0,22H2,1-3H3,(H,38,39);
    PTLLEIWUBIYUFA-UHFFFAOYSA-N    		 O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)
    c3ccccc3)ccc4c5CCC)(C)C; CCCc1c2ccc(cc2c
    cc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)
    c5ccccc5; CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O
    )=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5    		 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID;
    2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID
    18619
    DRE
    CHEMBL318516
    DB04684
    ZINC000001598087    		 2 C12 H29 N3 InChI=1S/C12H29N3/c13-9-5
    -1-3-7-11-15-12-8-4-2-6-1
    0-14/h15H,1-14H2;
    MRNZSTMRDWRNNR-UHFFFAOYSA-N    		 NCCCCCCNCCCCCCN; C(CCCNCCCCCCN)CCN N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE;
    BIS(HEXAMETHYLENE)TRIAMINE
    18620
    DRF
    CHEMBL24038
    DB07675    		 1 C25 H25 N O5 InChI=1S/C25H25NO5/c1-2-2
    9-24(25(27)28)17-18-11-13
    -19(14-12-18)30-16-15-26-
    20-7-3-5-9-22(20)31-23-10
    -6-4-8-21(23)26/h3-14,24H
    ,2,15-17H2,1H3,(H,27,28)/
    t24-/m0/s1;
    WMUIIGVAWPWQAW-DEOSSOPVSA-N    		 CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2c
    ccc4)C(=O)O; CCOC(Cc1ccc(cc1)OCCN2c3cccc
    c3Oc4c2cccc4)C(=O)O; CCO[CH](Cc1ccc(OCCN
    2c3ccccc3Oc4ccccc24)cc1)C(O)=O; O=C(O)C(
    OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
    ; CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc
    24)cc1)C(O)=O    		 (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID;
    RAGAGLITAZAR
    18621
    DRG    		 0 C12 H11 N3 InChI=1S/C12H11N3/c13-11-
    7-9-6-5-8-3-1-2-4-10(8)12
    (9)15-14-11/h1-4,7H,5-6H2
    ,(H2,13,14);
    QKVREUJWFZJEJK-UHFFFAOYSA-N    		 Nc1cc2CCc3ccccc3c2nn1; c1ccc-2c(c1)CCc3c
    2nnc(c3)N; n1nc(N)cc3c1c2ccccc2CC3    		 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    18622
    DRH
    CHEMBL477119
    ZINC000016052166    		 2 C27 H36 N2 O4 InChI=1S/C27H36N2O4/c1-4-
    6-7-8-11-19-29(26-28-23-1
    2-9-10-13-24(23)32-26)20-
    18-21-14-16-22(17-15-21)3
    3-27(3,5-2)25(30)31/h9-10
    ,12-17H,4-8,11,18-20H2,1-
    3H3,(H,30,31)/t27-/m0/s1;
    QPKIEBNVIOELIR-MHZLTWQESA-N    		 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n
    c3ccccc3o2; CCCCCCCN(CCc1ccc(O[C@@](C)(C
    C)C(O)=O)cc1)c2oc3ccccc3n2; O=C(O)C(Oc1c
    cc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC;
    CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(
    =O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O[C
    ](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2    		 (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
    18623
    DRI    		 0 C7 H14 O4 InChI=1S/C7H14O4/c1-4-7(1
    0-2)5(8)3-6(9)11-4/h4-9H,
    3H2,1-2H3/t4-,5-,6-,7-/m1
    /s1;
    CDRBUGSWTNDUSM-DBRKOABJSA-N    		 CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC
    (O1)O)O)OC; C[C@@H]1[C@H]([C@@H](C[C@@H]
    (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@@H
    ]1[C@@H](C)O[C@@H](O)C[C@H]1O    		 2,6-dideoxy-4-O-methyl-beta-D-glucopyranose;
    4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE;
    4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE;
    2,6-dideoxy-4-O-methyl-beta-D-glucose;
    2,6-dideoxy-4-O-methyl-D-glucose;
    2,6-dideoxy-4-O-methyl-glucose
    18624
    DRJ
    CHEMBL479207
    ZINC000016052165    		 1 C27 H36 N2 O4 InChI=1S/C27H36N2O4/c1-4-
    6-7-8-11-19-29(26-28-23-1
    2-9-10-13-24(23)32-26)20-
    18-21-14-16-22(17-15-21)3
    3-27(3,5-2)25(30)31/h9-10
    ,12-17H,4-8,11,18-20H2,1-
    3H3,(H,30,31)/t27-/m1/s1;
    QPKIEBNVIOELIR-HHHXNRCGSA-N    		 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n
    c3ccccc3o2; CCCCCCCN(CCc1ccc(cc1)O[C@](C
    )(CC)C(=O)O)c2nc3ccccc3o2; O=C(O)C(Oc1cc
    c(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC; C
    CCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c
    2oc3ccccc3n2; CCCCCCCN(CCc1ccc(O[C](C)(C
    C)C(O)=O)cc1)c2oc3ccccc3n2    		 (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
    18625
    DRK
    DB07676
    ZINC000033943519    		 3 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c24-1
    1-12(25)9-10-27-23-18-14-
    6-2-4-8-16(14)21-19(18)17
    -13-5-1-3-7-15(13)22-20(1
    7)26/h1-8,12,21,23-25H,9-
    11H2/t12-/m0/s1;
    CKLAPOFDFZKCPB-LBPRGKRZSA-N    		 OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC
    =CC4=NC3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C=
    CC=CC4=NC3=O)NOCCC(CO)O; O=C2N=C1C=CC=CC
    1=C2c4c(NOCCC(O)CO)c3ccccc3n4; OC[C@@H](
    O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC
    3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=
    NC3=O)NOCC[C@@H](CO)O    		 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one;
    Indirubin_E804
    18626
    DRL
    CHEMBL483348
    DB07677
    ZINC000013831221    		 5 C8 H10 N2 O S InChI=1S/C8H10N2OS/c1-5-9
    -7-2-3-12-4-6(7)8(11)10-5
    /h2-4H2,1H3,(H,9,10,11);
    HRYKZAKEAVZGJD-UHFFFAOYSA-N    		 CC1=NC2=C(CSCC2)C(=O)N1; O=C1C2=C(N=C(N1
    )C)CCSC2    		 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
    18627
    DRM
    ZINC000024790285    		 1 C10 H15 N2 O6 P InChI=1S/C10H15N2O6P/c13-
    9-4-5-12(10(14)11-9)7-2-1
    -3-8(7)18-6-19(15,16)17/h
    4-5,7-8H,1-3,6H2,(H,11,13
    ,14)(H2,15,16,17)/t7-,8-/
    m1/s1;
    KKXMDNJBVSYDQL-HTQZYQBOSA-N    		 C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O
    )NC2=O; O=P(O)(O)COC2CCCC2N1C=CC(=O)NC1=
    O; O[P](O)(=O)CO[C@@H]1CCC[C@H]1N2C=CC(=
    O)NC2=O; C1CC(C(C1)OCP(=O)(O)O)N2C=CC(=O
    )NC2=O; O[P](O)(=O)CO[CH]1CCC[CH]1N2C=CC
    (=O)NC2=O    		 {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOPENTYL]OXY}METHYLPHOSPHONIC ACID;
    1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL;
    PMCP-U
    18628
    DRN
    CHEMBL6291
    ZINC000003797930    		 2 C25 H23 N5 O2 S InChI=1S/C25H23N5O2S/c1-2
    9-13-17(15-7-2-4-9-19(15)
    29)21-22(24(32)28-23(21)3
    1)18-14-30(11-6-12-33-25(
    26)27)20-10-5-3-8-16(18)2
    0/h2-5,7-10,13-14H,6,11-1
    2H2,1H3,(H3,26,27)(H,28,3
    1,32);
    DSXXEELGXBCYNQ-UHFFFAOYSA-N    		 Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCC
    SC(N)=N)c5ccccc45; [H]N=C(N)SCCCn1cc(c2c
    1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C;
    O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c
    4)CCCSC(=[N@H])N)C(=O)N5; [H]/N=C(/N)\SC
    CCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5
    c4cccc5)C    		 BISINDOLYLMALEIMIDE IX
    18629
    DRO
    CHEMBL503454
    ZINC000029465127    		 2 C34 H30 Cl N5 O2 InChI=1S/C34H30ClN5O2/c1-
    23-31(35)32(34(42)39(26-1
    4-4-2-5-15-26)27-16-6-3-7
    -17-27)37-40(23)30-19-11-
    10-18-29(30)33(41)38-22-2
    5-13-9-8-12-24(25)20-28(3
    8)21-36/h2-19,28H,20-22,3
    6H2,1H3/t28-/m0/s1;
    MLZCQGFPFQDFLC-NDEPHWFRSA-N    		 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]
    3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl; O=C(c1c
    cccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccc
    cc4)N6C(CN)Cc5ccccc5C6; Cc1n(nc(c1Cl)C(=
    O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6
    ccccc6C[C@H]5CN; Cc1n(nc(c1Cl)C(=O)N(c2c
    cccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C
    [CH]5CN; Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccc
    cc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl    		 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
    18630
    DRP
    ZINC000058632240    		 0 C10 H14 N O6 P InChI=1S/C10H14NO6P/c12-8
    -4-9(7-2-1-3-11-5-7)17-10
    (8)6-16-18(13,14)15/h1-3,
    5,8-10,12H,4,6H2,(H2,13,1
    4,15)/t8-,9+,10+/m0/s1;
    PPHVLYPPVUJOAT-IVZWLZJFSA-N    		 c1cc(cnc1)C2CC(C(O2)COP(=O)(O)O)O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccnc2
    ; c1cc(cnc1)[C@H]2C[C@@H]([C@H](O2)COP(=
    O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)c2cccnc2; O=P(OCC2OC(c1cccnc1)CC2O)(O)
    O    		 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE
    18631
    DRQ
    DB07678
    ZINC000031861332    		 2 C22 H30 O2 InChI=1S/C22H30O2/c1-3-4-
    5-15-12-18-14(13-20(15)23
    )6-7-17-16(18)10-11-22(2)
    19(17)8-9-21(22)24/h4-5,1
    2-13,16-17,19,21,23-24H,3
    ,6-11H2,1-2H3/b5-4-/t16-,
    17+,19-,21-,22-/m0/s1;
    ANAMDWGJXBYJEB-OPWFCKQNSA-N    		 CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@
    ]4([C@H]3CC[C@@H]4O)C; Oc1cc4c(cc1\C=C/C
    C)C3CCC2(C(CCC2O)C3CC4)C; CCC=Cc1cc2c(cc
    1O)CCC3C2CCC4(C3CCC4O)C; CCC=Cc1cc2[CH]3
    CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O; CC
    \C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@
    H]4[C@@H]3CCc2cc1O    		 (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
    18632
    DRR
    CHEMBL1232357
    ZINC000024967212    		 2 C37 H51 N5 O7 InChI=1S/C37H51N5O7/c1-5-
    24(4)33-36(46)38-18-8-20-
    49-28-16-12-26(13-17-28)2
    2-30(35(45)42-33)39-34(44
    )29-21-25-10-14-27(15-11-
    25)48-19-7-6-9-31(43)41-3
    2(23(2)3)37(47)40-29/h10-
    17,23-24,29-30,32-33H,5-9
    ,18-22H2,1-4H3,(H,38,46)(
    H,39,44)(H,40,47)(H,41,43
    )(H,42,45)/t24-,29-,30-,3
    2-,33-/m0/s1;
    LMXVYRBJYYRIPR-JNGVDVETSA-N    		 CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=
    O)cc2)NC(=O)[CH]3Cc4ccc(OCCCCC(=O)N[CH](
    C(C)C)C(=O)N3)cc4; CC[C@H](C)[C@@H]1NC(=
    O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H
    ]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3
    )cc4; CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=
    O)N1)NC(=O)C3Cc4ccc(cc4)OCCCCC(=O)NC(C(=
    O)N3)C(C)C; O=C3NC(C(=O)NC(C(=O)NC2C(=O)
    NC(C(=O)NCCCOc1ccc(cc1)C2)C(C)CC)Cc4ccc(
    OCCCC3)cc4)C(C)C; CC[C@H](C)[C@H]1C(=O)N
    CCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC(=O)[C@@
    H]3Cc4ccc(cc4)OCCCCC(=O)N[C@H](C(=O)N3)C
    (C)C
    18633
    DRS
    DB07679
    ZINC000016052655    		 4 C19 H26 N2 O5 InChI=1S/C19H26N2O5/c1-12
    (2)17-18(23)20-15(19(24)2
    5)11-13-6-8-14(9-7-13)26-
    10-4-3-5-16(22)21-17/h6-9
    ,12,15,17H,3-5,10-11H2,1-
    2H3,(H,20,23)(H,21,22)(H,
    24,25)/t15-,17-/m0/s1;
    RRAAROKJUVKWAF-RDJZCZTQSA-N    		 CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCC
    C(=O)N1)C(=O)O; CC(C)C1C(=O)NC(Cc2ccc(cc
    2)OCCCCC(=O)N1)C(=O)O; CC(C)[CH]1NC(=O)C
    CCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2; O=C(O)
    C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C;
    CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1
    =O)C(O)=O)cc2    		 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
    18634
    DRT    		 0 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+/m1/s1;
    GYOZYWVXFNDGLU-CSMHCCOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; O=P(O)(O)OCC2OC(N1C(=O)NC(
    =O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC(
    C(O2)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    		 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
    18635
    DRU
    DB03871    		 2 C23 H19 N6 Ru InChI=1S/2C10H8N2.C3H3N2.
    Ru/c2*1-3-7-11-9(5-1)10-6
    -2-4-8-12-10;1-2-5-3-4-1;
    /h2*1-8H;1-3H;/q;;-1;+3;
    ZSRBWSVKDUMHBO-UHFFFAOYSA-N    		 n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5
    ccccc5c6ccccn67; [Ru++]|1|2(|n3ccccc3c4c
    cccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7; c1
    cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=CC=CC=
    [N]52)[N]6=CC=CC=C6C7=CC=CC=[N]37    		 DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
    18636
    DRV
    ZINC000058638464    		 1 C12 H17 N7 O7 S InChI=1S/C12H17N7O7S/c13-
    1-6(20)18-27(23,24)25-2-5
    -8(21)9(22)12(26-5)19-4-1
    7-7-10(14)15-3-16-11(7)19
    /h3-5,8-9,12,21-22H,1-2,1
    3H2,(H,18,20)(H2,14,15,16
    )/t5-,8-,9+,12+/m0/s1;
    AMWPZASLDLLQFT-REFFQAGNSA-N    		 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)CN; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OS(=O)(=O)NC(=O)CN)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COS(=O)
    (=O)NC(=O)CN)O)O)N; NCC(=O)N[S](=O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([
    C@H](O)[C@H]1O)n2cnc3c(N)ncnc23    		 [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
    18637
    DRW
    ZINC000095920586    		 6 C15 H26 N4 O6 S2 InChI=1S/C15H26N4O6S2/c1-
    7-12(11(6-20)8(2)21)19-13
    (15(22)23)14(7)26-10-3-9(
    17-5-10)4-18-27(16,24)25/
    h6-12,14,17-18,21H,3-5H2,
    1-2H3,(H,22,23)(H2,16,24,
    25)/t7-,8-,9+,10+,11-,12-
    ,14+/m1/s1;
    RBKUPZPTQNSPAV-CFINEGTKSA-N    		 CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(
    =O)=O)C1)C2C; C[C@H]1[C@@H](C(=N[C@H]1[C
    @H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](
    NC2)CNS(=O)(=O)N; C[C@@H](O)[C@@H](C=O)[
    C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N
    )(=O)=O)C2)[C@@H]1C)C(O)=O; C[CH](O)[CH]
    (C=O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N)
    (=O)=O)C2)[CH]1C)C(O)=O; CC1C(C(=NC1C(C=
    O)C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N    		 (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Doripenem(open form, pyrroline tautomer form 2, SP3 connection to Thio as S isomer)
    18638
    DRX
    DB07680
    ZINC000028604312    		 1 C20 H15 Cl N O4 P S InChI=1S/C20H15ClNO4PS/c2
    1-14-6-8-18-16(10-14)17(1
    1-28-18)19(27(24,25)26)20
    (23)22-15-7-5-12-3-1-2-4-
    13(12)9-15/h1-11,19H,(H,2
    2,23)(H2,24,25,26)/t19-/m
    0/s1;
    HUJXISJLAPAFBO-IBGZPJMESA-N    		 c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)C
    l)P(=O)(O)O; O[P](O)(=O)[CH](C(=O)Nc1ccc
    2ccccc2c1)c3csc4ccc(Cl)cc34; O=C(Nc2cc1c
    cccc1cc2)C(c3c4cc(Cl)ccc4sc3)P(=O)(O)O;
    c1ccc2cc(ccc2c1)NC(=O)[C@H](c3csc4c3cc(c
    c4)Cl)P(=O)(O)O; O[P](O)(=O)[C@H](C(=O)N
    c1ccc2ccccc2c1)c3csc4ccc(Cl)cc34    		 [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
    18639
    DRY
    CHEMBL414868
    ZINC000016052147    		 1 C33 H31 N O5 InChI=1S/C33H31NO5/c1-2-7
    -29-28-13-10-26(33(37)23-
    8-4-3-5-9-23)20-24(28)11-
    15-31(29)38-19-6-17-34-18
    -16-25-21-27(12-14-30(25)
    34)39-22-32(35)36/h3-5,8-
    16,18,20-21H,2,6-7,17,19,
    22H2,1H3,(H,35,36);
    CIJITCGUOBZSCP-UHFFFAOYSA-N    		 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC
    (=O)O)C(=O)c5ccccc5; CCCc1c(OCCCn2ccc3cc
    (OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5cccc
    c5; O=C(c1ccccc1)c5cc4ccc(OCCCn3c2ccc(OC
    C(=O)O)cc2cc3)c(c4cc5)CCC    		 [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID;
    {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID
    18640
    DRZ
    ZINC000002522549    		 0 C5 H11 O7 P InChI=1S/C5H11O7P/c6-2-1-
    4(7)5(8)3-12-13(9,10)11/h
    2,4-5,7-8H,1,3H2,(H2,9,10
    ,11)/t4-,5+/m0/s1;
    ALQNUOMIEBHXQG-CRCLSJGQSA-N    		 C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O; O=P
    (O)(O)OCC(O)C(O)CC=O; C(C=O)C(C(COP(=O)(
    O)O)O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)C
    C=O; O[CH](CO[P](O)(O)=O)[CH](O)CC=O    		 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
    18641
    DS0
    ZINC000263621035    		 8 C3 H7 N2 O5 P InChI=1S/C3H7N2O5P/c4-2-1
    -9-5-3(2)10-11(6,7)8/h2H,
    1,4H2,(H2,6,7,8)/t2-/m1/s
    1;
    SFMNESRSKJTEMJ-UWTATZPHSA-N    		 N[CH]1CON=C1O[P](O)(O)=O; C1[C@H](C(=NO1
    )OP(=O)(O)O)N; O=P(O)(OC1=NOCC1N)O; C1C(
    C(=NO1)OP(=O)(O)O)N; N[C@@H]1CON=C1O[P](
    O)(O)=O    		 [(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate
    18642
    DS1
    ZINC000021298001    		 1 C4 H5 N3 O InChI=1S/C4H5N3O/c5-4-6-1
    -3(8)2-7-4/h1-2,8H,(H2,5,
    6,7);
    NVYMOVCPYONOSF-UHFFFAOYSA-N    		 Nc1ncc(O)cn1; c1c(O)cnc(n1)N; c1c(cnc(n1
    )N)O    		 2-aminopyrimidin-5-ol
    18643
    DS2
    ZINC000072107327    		 1 C27 H38 O5 InChI=1S/C27H38O5/c1-8-27
    (9-2,21-11-13-23(19(4)15-
    21)32-17-25(29)30)20-10-1
    2-22(18(3)14-20)31-16-24(
    28)26(5,6)7/h10-15,24,28H
    ,8-9,16-17H2,1-7H3,(H,29,
    30)/t24-/m0/s1;
    PMGXXWMCGADHQY-DEOSSOPVSA-N    		 CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)
    c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1ccc(c(c
    1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC
    (=O)O; CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c
    (C)c1)c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1c
    cc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC
    C(=O)O; O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O
    )C(C)(C)C)c(c2)C)(CC)CC    		 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
    18644
    DS3
    ZINC000072106442    		 1 C30 H44 O5 InChI=1S/C30H44O5/c1-8-30
    (9-2,23-13-15-25(21(3)18-
    23)34-17-11-10-12-28(32)3
    3)24-14-16-26(22(4)19-24)
    35-20-27(31)29(5,6)7/h13-
    16,18-19,27,31H,8-12,17,2
    0H2,1-7H3,(H,32,33)/t27-/
    m0/s1;
    CWFBRPYCPUENQV-MHZLTWQESA-N    		 O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)
    (C)C)c(c2)C)(CC)CC; CCC(CC)(c1ccc(c(c1)C
    )OCCCCC(=O)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
    ; CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc
    (OC[CH](O)C(C)(C)C)c(C)c2; CCC(CC)(c1ccc
    (c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H
    ](C(C)(C)C)O; CCC(CC)(c1ccc(OCCCCC(O)=O)
    c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2    		 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
    18645
    DS4
    CHEMBL2348358
    ZINC000059353868    		 1 C32 H31 F7 O3 InChI=1S/C32H31F7O3/c1-5-
    29(6-2,24-10-9-21(19(3)15
    -24)13-14-30(42,31(34,35)
    36)32(37,38)39)25-11-12-2
    6(20(4)16-25)22-7-8-23(18
    -28(40)41)27(33)17-22/h7-
    17,42H,5-6,18H2,1-4H3,(H,
    40,41)/b14-13+;
    URXAORZDUZDLDK-BUHFOSPRSA-N    		 CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)
    c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
    ; CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C(
    F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O
    )O; Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc
    (/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)
    CC; CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F
    )(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)C
    C(=O)O; CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F
    )C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O
    )=O)c(F)c3    		 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
    18646
    DS5
    CHEMBL2365283
    ZINC000095595606    		 1 C29 H32 F6 O5 InChI=1S/C29H32F6O5/c1-5-
    26(6-2,22-9-11-24(19(4)16
    -22)40-17-23(36)10-12-25(
    37)38)21-8-7-20(18(3)15-2
    1)13-14-27(39,28(30,31)32
    )29(33,34)35/h7-9,11,15-1
    6,23,36,39H,5-6,10,12,17H
    2,1-4H3,(H,37,38)/t23-/m0
    /s1;
    BMRRFNRRIWOMAT-QHCPKHFHSA-N    		 CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1
    )c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2;
    CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F
    )(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O; CCC
    (CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)
    F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O; FC(
    F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CC
    C(=O)O)c(c2)C)(CC)CC)C(F)(F)F; CCC(CC)(c
    1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC
    (O)(C(F)(F)F)C(F)(F)F)c(C)c2    		 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
    18647
    DS6
    ZINC000072142551    		 1 C31 H46 O5 InChI=1S/C31H46O5/c1-8-31
    (9-2,24-12-10-23(21(3)18-
    24)11-16-28(33)30(5,6)7)2
    5-13-15-27(22(4)19-25)36-
    20-26(32)14-17-29(34)35/h
    10,12-13,15,18-19,26,28,3
    2-33H,8-9,11,14,16-17,20H
    2,1-7H3,(H,34,35)/t26-,28
    -/m0/s1;
    YAAVVZVAZRPBGF-XCZPVHLTSA-N    		 CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c
    2ccc(OC[CH](O)CCC(O)=O)c(C)c2; CCC(CC)(c
    1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)
    OCC(CCC(=O)O)O; CCC(CC)(c1ccc(CC[C@H](O)
    C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=
    O)c(C)c2; CCC(CC)(c1ccc(c(c1)C)CC[C@@H](
    C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O
    )O; O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c
    2)C)CCC(O)C(C)(C)C)(CC)CC    		 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
    18648
    DS7
    CHEMBL4636951
    ZINC000000158647    		 1 C8 H11 N O2 InChI=1S/C8H11NO2/c1-5-4-
    7(8(10)11)6(2)9(5)3/h4H,1
    -3H3,(H,10,11);
    JTEBLTWGSAXWEE-UHFFFAOYSA-N    		 Cn1c(C)cc(C(O)=O)c1C; Cn1c(c(C(O)=O)cc1C
    )C; Cc1cc(c(n1C)C)C(=O)O    		 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
    18649
    DS8    		 12 C13 H24 O7 InChI=1S/C13H24O7/c1-6-11
    (16)13(18)12(17)9(19-6)3-
    7-2-8(5-14)20-10(15)4-7/h
    6-18H,2-5H2,1H3/t6-,7+,8-
    ,9-,10+,11+,12+,13+/m0/s1;
    ROOQANRWEBNDFF-VBFQFBHJSA-N    		 CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)O)O)O; C[
    C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@H]
    2C[C@H](O[C@H](C2)O)CO)O)O)O; C[CH]1O[CH
    ](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](C[C@@H]2C[C@H]
    (O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1
    O    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    18650
    DS9
    CHEMBL4112930
    DB14769
    ZINC000150196116    		 6 C16 H15 F N4 O InChI=1S/C16H15FN4O/c1-16
    -3-2-4-21(16)7-11-13-12-9
    (15(22)20-19-11)5-8(17)6-
    10(12)18-14(13)16/h5-6,18
    H,2-4,7H2,1H3,(H,20,22)/t
    16-/m1/s1;
    DENYZIUJOTUUNY-MRXNPFEDSA-N    		 CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)
    F; C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2
    [nH]5)F; C[C@]12CCCN1CC3=NNC(=O)c4cc(F)c
    c5[nH]c2c3c45; C[C]12CCCN1CC3=NNC(=O)c4c
    c(F)cc5[nH]c2c3c45    		 (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
    18651
    DSA
    ZINC000003872397    		 0 C25 H25 N3 O7 InChI=1S/C25H25N3O7/c1-11
    -10-28(16-9-17(29)21-13(1
    9(11)16)8-15(27-21)25(31)
    35-5)24(30)14-6-12-7-18(3
    2-2)22(33-3)23(34-4)20(12
    )26-14/h6-9,11,26-27,29H,
    10H2,1-5H3/t11-/m0/s1;
    JMVYAMWFXLCMJM-NSHDSACASA-N    		 COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1)
    C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC1CN
    (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc
    5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O)c1[nH]c
    2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5c(
    c4)cc(OC)c(OC)c5OC; O=C(N3c2cc(O)c1c(cc(
    C(=O)OC)n1)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC
    )c4n5; C[C@H]1CN(c2c1c3cc([nH]c3c(c2)O)C
    (=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC    		 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    (+)DUOCARMYCIN SA
    18652
    DSB
    DB04560
    ZINC000003870974    		 7 C10 H14 O6 InChI=1S/C10H14O6/c11-7(3
    -5-9(13)14)1-2-8(12)4-6-1
    0(15)16/h1-6H2,(H,13,14)(
    H,15,16);
    DUAWJQCMZICMIK-UHFFFAOYSA-N    		 O=C(CCC(=O)CCC(=O)O)CCC(=O)O; OC(=O)CCC(
    =O)CCC(=O)CCC(O)=O; C(CC(=O)CCC(=O)O)C(=
    O)CCC(=O)O    		 4,7-DIOXOSEBACIC ACID
    18653
    DSC
    DB07681    		 2 C12 H25 O3 S InChI=1S/C12H26O3S/c1-2-3
    -4-5-6-7-8-9-10-11-12-16(
    13,14)15/h2-12H2,1H3,(H,1
    3,14,15)/p-1;
    LDMOEFOXLIZJOW-UHFFFAOYSA-M    		 O=S(=O)([O-])CCCCCCCCCCCC; CCCCCCCCCCCC[
    S]([O-])(=O)=O; CCCCCCCCCCCCS(=O)(=O)[O-
    ]    		 DODECANESULFONATE ION
    18654
    DSD
    DB03624
    ZINC000002046976    		 17 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-7(
    11)8(12-10(15)16)5-3-2-4-
    6-9(13)14/h7-8,12H,2-6,11
    H2,1H3,(H,13,14)(H,15,16)
    /t7-,8+/m0/s1;
    OQNJZSIPDMTUAJ-JGVFFNPUSA-N    		 C[CH](N)[CH](CCCCCC(O)=O)NC(O)=O; O=C(O)
    CCCCCC(NC(=O)O)C(N)C; CC(C(CCCCCC(=O)O)N
    C(=O)O)N; C[C@H](N)[C@@H](CCCCCC(O)=O)NC
    (O)=O; C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)
    O)N    		 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
    18655
    DSE
    ZINC000014696239    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c1-5-3(2
    -6)4(7)8/h3,5-6H,2H2,1H3,
    (H,7,8)/t3-/m1/s1;
    PSFABYLDRXJYID-GSVOUGTGSA-N    		 CN[C@H](CO)C(=O)O; CN[CH](CO)C(O)=O; CN[
    C@H](CO)C(O)=O; O=C(O)C(NC)CO; CNC(CO)C(
    =O)O    		 N-METHYL-D-SERINE
    18656
    DSF
    ZINC000003776875    		 5 C3 H2 F6 O InChI=1S/C3H2F6O/c4-1(3(7
    ,8)9)10-2(5)6/h1-2H/t1-/m
    1/s1;
    DPYMFVXJLLWWEU-PVQJCKRUSA-N    		 C(C(F)(F)F)(OC(F)F)F; ether; FC(F)O[CH](
    F)C(F)(F)F; [C@H](C(F)(F)F)(OC(F)F)F; FC
    (F)O[C@@H](F)C(F)(F)F    		 (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane;
    DESFLURANE
    18657
    DSG
    CHEMBL1232369
    DB03943
    ZINC000001529313    		 13 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    8)9)1-3(6)7/h2H,1,5H2,(H2
    ,6,7)(H,8,9)/t2-/m1/s1;
    DCXYFEDJOCDNAF-UWTATZPHSA-N    		 C([C@H](C(=O)O)N)C(=O)N; O=C(N)CC(N)C(=O
    )O; N[C@H](CC(N)=O)C(O)=O; N[CH](CC(N)=O
    )C(O)=O; C(C(C(=O)O)N)C(=O)N    		 D-ASPARAGINE
    18658
    DSH
    CHEMBL538693
    ZINC000005163039    		 8 C13 H20 N6 O3 S InChI=1S/C13H20N6O3S/c14-
    2-1-3-23-4-7-9(20)10(21)1
    3(22-7)19-6-18-8-11(15)16
    -5-17-12(8)19/h5-7,9-10,1
    3,20-21H,1-4,14H2,(H2,15,
    16,17)/t7-,9-,10-,13-/m1/
    s1;
    FUSRAALGPJJIRO-QYVSTXNMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)
    N; NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; NCCCSC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c
    2)C3OC(C(O)C3O)CSCCCN)N; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O
    )O)N    		 5'-S-(3-aminopropyl)-5'-thioadenosine
    18659
    DSI
    ZINC000006468329    		 0 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c1-11
    -10-25(21(27)15-7-12-5-3-
    4-6-14(12)23-15)17-9-18(2
    6)20-13(19(11)17)8-16(24-
    20)22(28)29-2/h3-9,11,23-
    24,26H,10H2,1-2H3/t11-/m1
    /s1;
    SVXVQSGKGYZESS-LLVKDONJSA-N    		 O=C(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc
    4ccccc4n5)C; COC(=O)c1[nH]c2c(O)cc3N(C[C
    H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4; CC1CN
    (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc
    5ccccc5[nH]4; C[C@@H]1CN(c2c1c3cc([nH]c3
    c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4; CO
    C(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C
    (=O)c4[nH]c5ccccc5c4    		 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    (+)DUOCARMYCIN SA-INDOLE
    18660
    DSJ
    ZINC000000157818    		 4 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5(10)
    7-3-2-6(9)4-8(7)11/h2-4,1
    1H,9H2,1H3;
    QQZFVONVJPXCSQ-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1O)N; c1(O)cc(ccc1C(=O)C)N
    ; CC(=O)c1ccc(N)cc1O    		 1-(4-amino-2-hydroxyphenyl)ethan-1-one
    18661
    DSK
    CHEMBL1232371
    ZINC000058638465    		 1 C12 H25 O9 S InChI=1S/C12H25O9S/c13-1-
    5(15)10(19)12(21)11(20)7(
    17)4-22-3-6(16)9(18)8(22)
    2-14/h5-21H,1-4H2/q+1/t5-
    ,6+,7+,8+,9-,10+,11+,12+,
    22-/m0/s1;
    JWOANRNVWBCYDC-RRTSSKPOSA-N    		 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]
    ([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)CO)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C
    [S+]1C[CH](O)[CH](O)[CH]1CO; C1C(C(C([S+
    ]1CC(C(C(C(C(CO)O)O)O)O)O)CO)O)O; OC[C@H
    ](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[
    S@+]1C[C@@H](O)[C@H](O)[C@H]1CO    		 (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name)
    18662
    DSL
    ZINC000062237514    		 6 C50 H83 O4 P InChI=1S/C50H83O4P/c1-41(
    2)21-12-22-42(3)23-13-24-
    43(4)25-14-26-44(5)27-15-
    28-45(6)29-16-30-46(7)31-
    17-32-47(8)33-18-34-48(9)
    35-19-36-49(10)37-20-38-5
    0(11)39-40-54-55(51,52)53
    /h21,23,25,27,29,31,33,35
    ,37,39H,12-20,22,24,26,28
    ,30,32,34,36,38,40H2,1-11
    H3,(H2,51,52,53)/b42-23+,
    43-25-,44-27-,45-29-,46-3
    1-,47-33-,48-35-,49-37-,5
    0-39-;
    XBEJBEIXLWRYBT-DJNGBRKISA-N    		 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\
    C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\
    C(C)=C/CC\C(C)=C/CO[P](O)(O)=O; CC(=CCC/
    C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O
    )/C)/C)/C)/C)/C)/C)/C)/C)/C)C; CC(C)=CCC
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O
    )=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)
    C)C)C)C)C)C)C)C    		 MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE
    18663
    DSM
    CHEMBL72
    DB01151
    ZINC000001530611    		 21 C18 H22 N2 InChI=1S/C18H22N2/c1-19-1
    3-6-14-20-17-9-4-2-7-15(1
    7)11-12-16-8-3-5-10-18(16
    )20/h2-5,7-10,19H,6,11-14
    H2,1H3;
    HCYAFALTSJYZDH-UHFFFAOYSA-N    		 CNCCCN1c2ccccc2CCc3ccccc13; c1cc3c(cc1)C
    Cc2c(cccc2)N3CCCNC; CNCCCN1c2ccccc2CCc3c
    1cccc3    		 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE;
    Desipramine;
    Norpramin
    18664
    DSN
    CHEMBL285123
    DB03929
    ZINC000000895342    		 34 C3 H7 N O3 InChI=1S/C3H7NO3/c4-2(1-5
    )3(6)7/h2,5H,1,4H2,(H,6,7
    )/t2-/m1/s1;
    MTCFGRXMJLQNBG-UWTATZPHSA-N    		 N[CH](CO)C(O)=O; C([C@H](C(=O)O)N)O; N[C
    @H](CO)C(O)=O; C(C(C(=O)O)N)O; O=C(O)C(N
    )CO    		 D-SERINE
    18665
    DSO
    DB03031    		 4 C31 H45 N3 O3 S InChI=1S/C31H45N3O3S/c1-3
    4(2)28-13-9-12-27-26(28)1
    1-10-14-29(27)38(36,37)33
    -16-8-6-4-3-5-7-15-32-30(
    35)31-20-23-17-24(21-31)1
    9-25(18-23)22-31/h9-14,23
    -25,33H,3-8,15-22H2,1-2H3
    ,(H,32,35)/t23-,24+,25-,3
    1-;
    FZFMMSSQQXCBGM-HTNXFJBJSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(
    =O)C34CC5CC(C3)CC(C5)C4; CN(C)c1cccc2c1c
    ccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C
    C(C5)C3)C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc
    2)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5    		 ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE
    18666
    DSP    		 0 C4 H7 N O4 InChI=1/C4H7NO4/c5-2(4(8)
    9)1-3(6)7/h2H,1,5H2,(H,6,
    7)(H,8,9)/t2-/m1/s1/f/h6,
    8H;
    CKLJMWTZIZZHCS-UNARHQRYDP    		 C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)=
    O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O
    )N)C(=O)O; O=C(O)CC(N)C(=O)O    		 D-ASPARTIC ACID
    18667
    DSQ    		 11 C13 H24 O8 InChI=1S/C13H24O8/c1-5-10
    (16)13(19)12(18)7(20-5)2-
    6-3-9(15)21-8(4-14)11(6)1
    7/h5-19H,2-4H2,1H3/t5-,6+
    ,7-,8+,9+,10+,11-,12+,13+
    /m0/s1;
    DUFGPMLQNGKXRP-CRMQZNGFSA-N    		 CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)O)O)O)O; C
    [C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](C
    O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O; C[C
    H]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[
    CH](O)[CH](O)[CH]1O; C[C@H]1[C@H]([C@H](
    [C@@H]([C@@H](O1)C[C@@H]2C[C@@H](O[C@@H]
    ([C@H]2O)CO)O)O)O)O    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    18668
    DSR
    ZINC000005888595    		 0 C6 H12 O3 S InChI=1S/C6H12O3S/c1-3-6(
    10)4(7)2-5(8)9-3/h3-8,10H
    ,2H2,1H3/t3-,4+,5-,6-/m1/
    s1;
    PYIPBDQDMFBTIQ-JGWLITMVSA-N    		 CC1C(C(CC(O1)O)O)S; C[C@@H]1[C@H]([C@H](
    C[C@@H](O1)O)O)S; C[CH]1O[CH](O)C[CH](O)
    [CH]1S; C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]
    1S; SC1C(OC(O)CC1O)C    		 2,6-dideoxy-4-thio-beta-D-allopyranose;
    2,6-dideoxy-4-thio-beta-D-allose;
    2,6-dideoxy-4-thio-D-allose;
    2,6-dideoxy-4-thio-allose
    18669
    DSS
    DB02311
    ZINC000001731100    		 2 C3 H8 O S2 InChI=1S/C3H8OS2/c1-5-3-6
    (2)4/h3H2,1-2H3/t6-/m0/s1;
    OTKFCIVOVKCFHR-LURJTMIESA-N    		 CSCS(=O)C; (S)-sulfoxide; CSC[S@](C)=O;
    CSC[S@@](=O)C; CSC[S](C)=O    		 METHYL METHYLSULFINYLMETHYL SULFIDE
    18670
    DST    		 113 C5 H12 O6 P2 S InChI=1S/C5H12O6P2S/c1-5(
    2)3-4-14-13(9,10)11-12(6,
    7)8/h3H,4H2,1-2H3,(H,9,10
    )(H2,6,7,8);
    ZWFWSISPSBLNGO-UHFFFAOYSA-N    		 CC(=CCSP(=O)(O)OP(=O)(O)O)C; CC(=CCS[P@@
    ](=O)(O)OP(=O)(O)O)C; OP(O)(=O)OP(O)(=O)
    SC\C=C(\C)C; CC(C)=CCS[P](O)(=O)O[P](O)(
    O)=O    		 DIMETHYLALLYL S-THIOLODIPHOSPHATE;
    DMASPP;
    DMAPP;
    DMADP;
    Dimethylallyl pyrophosphate;
    dimethylallyl diphosphate;
    isoprenyl pyrophosphate
    18671
    DSU
    ZINC000016052022    		 3 C22 H40 O12 InChI=1S/C22H40O12/c1-3-4
    -5-6-7-8-9-10-14(24)31-11
    -13-15(25)19(29)22(12-23,
    33-13)34-21-18(28)16(26)1
    7(27)20(30-2)32-21/h13,15
    -21,23,25-29H,3-12H2,1-2H
    3/t13-,15-,16+,17+,18+,19
    +,20-,21-,22+/m1/s1;
    GCKKEFVHVGTJPT-PZOSHJPSSA-N    		 CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(
    C(O2)OC)O)O)O)O)O; CCCCCCCCCC(=O)OC[C@H]
    1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[
    C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O; CCCCC
    CCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)
    [CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCC
    CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)
    (CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2
    )OC)O)O)O)O)O; O=C(OCC2OC(OC1OC(OC)C(O)C
    (O)C1O)(CO)C(O)C2O)CCCCCCCCC    		 ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
    18672
    DSV
    DB07683
    ZINC000053683149    		 1 C17 H17 N O4 S2 InChI=1S/C17H17NO4S2/c1-1
    0(2)16(17(19)20)18-24(21,
    22)11-7-8-13-12-5-3-4-6-1
    4(12)23-15(13)9-11/h3-10,
    16,18H,1-2H3,(H,19,20)/t1
    6-/m0/s1;
    RZWYSEXQXOXWKA-INIZCTEOSA-N    		 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc
    2c1; CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3c
    cccc23)c1)C(O)=O; CC(C)[C@@H](C(=O)O)NS(
    =O)(=O)c1ccc2c3ccccc3sc2c1; CC(C)[CH](N[
    S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O;
    O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(
    C)C    		 N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
    18673
    DSX    		 0 C23 H31 N3 O4 S2 InChI=1/C23H31N3O4S2/c1-1
    5(2)12-17(18(22(28)26-30)
    14-32-20-10-7-11-31-20)21
    (27)25-19(23(29)24-3)13-1
    6-8-5-4-6-9-16/h4-11,15,1
    7-19,30H,12-14H2,1-3H3,(H
    ,24,29)(H,25,27)(H,26,28)
    /t17-,18+,19+/m1/s1/f/h24
    -26H;
    XFILPEOLDIKJHX-OOIVNDIFDV    		 CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c
    cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc
    s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N
    C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC
    (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N
    C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc
    cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC
    (C)C)[CH](CSc2sccc2)C(=O)NO    		 BATIMASTAT;
    BB-99
    18674
    DSY
    DB07684
    ZINC000006388560    		 0 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-13
    (2)12-5-3-4-9-8-10(17(14,
    15)16)6-7-11(9)12/h3-8H,1
    -2H3,(H,14,15,16);
    VENHBDIMAAXWKI-UHFFFAOYSA-N    		 CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O; CN(C)
    c1cccc2c1ccc(c2)S(=O)(=O)O; O=S(=O)(O)c1
    ccc2c(c1)cccc2N(C)C    		 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
    18675
    DSZ
    CHEMBL1163057
    ZINC000014967079    		 12 C14 H19 N7 O9 S InChI=1S/C14H19N7O9S/c15-
    5(1-7(22)23)13(26)20-31(2
    7,28)29-2-6-9(24)10(25)14
    (30-6)21-4-19-8-11(16)17-
    3-18-12(8)21/h3-6,9-10,14
    ,24-25H,1-2,15H2,(H,20,26
    )(H,22,23)(H2,16,17,18)/t
    5-,6+,9+,10+,14+/m0/s1;
    KMRBRMHHDAUXAY-UFIIOMENSA-N    		 N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@
    @H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N
    C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=
    O)NC(=O)[C@H](CC(=O)O)N)O)O)N; O=C(O)CC(
    N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3O    		 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
    18676
    DT
    CHEMBL394429
    DB01643
    ZINC000001678872    		 19 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'-MONOPHOSPHATE
    18677
    DT0    		 1 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    15-4-1-11-24-29(45)37-17-
    6-3-13-25(42-32(35)36)30(
    46)38-18-8-14-27(43)39-21
    -23-10-7-9-22(19-23)20-28
    (44)40-26(31(47)41-24)12-
    2-5-16-34/h7,9-10,19,24-2
    6H,1-6,8,11-18,20-21,33-3
    4H2,(H,37,45)(H,38,46)(H,
    39,43)(H,40,44)(H,41,47)(
    H4,35,36,42)/t24-,25+,26-
    /m0/s1;
    YJXCERDQNKQGCK-NXCFDTQHSA-N    		 c1cc2cc(c1)CNC(=O)CCCNC(=O)C(CCCCNC(=O)C
    (NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N; [
    H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=
    O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCCNC1=
    O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)Cc2cccc(C
    NC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN
    )NC1=O)NC(N)=N)c2; NCCCC[C@@H]1NC(=O)Cc2
    cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C
    @H](CCCCN)NC1=O)NC(N)=N)c2    		 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
    18678
    DT1
    CHEMBL206109
    DB07685
    ZINC000014948094    		 1 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    28(25,26)15-8-6-14(7-9-15
    )22-16-10-17(23-18-20-12-
    21-24(16)18)27-11-13-4-2-
    1-3-5-13/h6-10,12-13,22H,
    1-5,11H2,(H2,19,25,26);
    NMAZGYDYIYLSLJ-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCC
    C3)nc4ncnn24)cc1; O=S(=O)(N)c1ccc(cc1)Nc
    2cc(nc3ncnn23)OCC4CCCCC4    		 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    18679
    DT2
    CHEMBL203569
    DB07686
    ZINC000014948100    		 1 C17 H21 N7 O2 S InChI=1S/C17H21N7O2S/c18-
    27(25,26)14-8-6-13(7-9-14
    )22-16-10-15(21-12-4-2-1-
    3-5-12)23-17-19-11-20-24(
    16)17/h6-12,22H,1-5H2,(H2
    ,18,25,26)(H,19,20,21,23);
    VPOGRVWIIVMWRI-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)
    (=O)N; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn
    23)NC4CCCCC4; N[S](=O)(=O)c1ccc(Nc2cc(NC
    3CCCCC3)nc4ncnn24)cc1    		 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    18680
    DT3    		 1 C4 H9 O5 S2 InChI=1S/C4H10O5S2/c5-3(1
    -10)4(6)2-11(7,8)9/h3-6,1
    0H,1-2H2,(H,7,8,9)/p-1/t3
    -,4-/m1/s1;
    BJXWUWDPCVAQDI-QWWZWVQMSA-M    		 C([C@H]([C@@H](CS(=O)(=O)[O-])O)O)S; O[C
    @H](CS)[C@H](O)C[S]([O-])(=O)=O; C(C(C(C
    S(=O)(=O)[O-])O)O)S; O=S([O-])(=O)CC(O)C
    (O)CS; O[CH](CS)[CH](O)C[S]([O-])(=O)=O    		 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE
    18681
    DT4
    CHEMBL380331
    DB07687    		 1 C17 H22 N8 O2 S InChI=1S/C17H22N8O2S/c18-
    11-1-3-12(4-2-11)22-15-9-
    16(25-17(24-15)20-10-21-2
    5)23-13-5-7-14(8-6-13)28(
    19,26)27/h5-12,23H,1-4,18
    H2,(H2,19,26,27)(H,20,21,
    22,24)/t11-,12-;
    LVRKQJAEQWVSCM-HAQNSBGRSA-N    		 N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S]
    (N)(=O)=O)n4ncnc4n2; c1cc(ccc1Nc2cc(nc3n
    2ncn3)NC4CCC(CC4)N)S(=O)(=O)N; N[CH]1CC[
    CH](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4
    ncnc4n2; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3nc
    nn23)NC4CCC(N)CC4    		 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
    18682
    DT5
    CHEMBL203407
    DB07688
    ZINC000014948097    		 3 C17 H20 N6 O3 S InChI=1S/C17H20N6O3S/c18-
    27(24,25)14-8-6-12(7-9-14
    )21-15-10-16(22-17-19-11-
    20-23(15)17)26-13-4-2-1-3
    -5-13/h6-11,13,21H,1-5H2,
    (H2,18,24,25);
    RPJIMTALCNCQLV-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OC4C
    CCCC4; c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC
    4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OC
    3CCCCC3)nc4ncnn24)cc1    		 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    18683
    DT6
    ZINC000038792235    		 19 C10 H18 N2 O6 InChI=1S/C10H18N2O6/c1-4(
    14)11-7-6(3-13)18-10(17)8
    (9(7)16)12-5(2)15/h6-10,1
    3,16-17H,3H2,1-2H3,(H,11,
    14)(H,12,15)/t6-,7-,8-,9+
    ,10-/m1/s1;
    VNVBLPSANNIIQI-GRDBIXFFSA-N    		 CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1
    O)NC(=O)C)O)CO; CC(=O)N[C@H]1[C@H](O)O[C
    @H](CO)[C@@H](NC(C)=O)[C@@H]1O; CC(=O)NC
    1C(OC(C(C1O)NC(=O)C)O)CO; CC(=O)N[CH]1[C
    H](O)O[CH](CO)[CH](NC(C)=O)[CH]1O; O=C(N
    C1C(OC(O)C(NC(=O)C)C1O)CO)C    		 2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose;
    2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose;
    2,4-bisacetamido-2,4-dideoxy-beta-D-glucose;
    2,4-bisacetamido-2,4-dideoxy-D-glucose;
    2,4-bisacetamido-2,4-dideoxy-glucose
    18684
    DT7
    CHEMBL1089044
    ZINC000036924410    		 2 C11 H16 N2 O4 S InChI=1S/C11H16N2O4S/c1-1
    6-10-5-8-3-4-13(18(12,14)
    15)7-9(8)6-11(10)17-2/h5-
    6H,3-4,7H2,1-2H3,(H2,12,1
    4,15);
    YDCHIXAESCPAOW-UHFFFAOYSA-N    		 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O; COc1cc
    2c(cc1OC)CN(CC2)S(=O)(=O)N; COc1cc2c(cc1
    OC)C[N@@](CC2)S(=O)(=O)N; O=S(=O)(N)N2Cc
    1c(cc(OC)c(OC)c1)CC2    		 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
    18685
    DT8
    CHEMBL479863
    ZINC000024745003    		 1 C26 H31 Cl N6 O3 S InChI=1S/C26H31ClN6O3S/c1
    -32(2)26(36)14-4-6-18(29-
    23(34)21-12-15-10-16(27)5
    -7-17(15)28-21)20(11-14)3
    0-24(35)25-31-19-8-9-33(3
    )13-22(19)37-25/h5,7,10,1
    2,14,18,20,28H,4,6,8-9,11
    ,13H2,1-3H3,(H,29,34)(H,3
    0,35)/t14-,18-,20+/m0/s1;
    SZBHQQIIGORYND-ADLFWFRXSA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc
    5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2n
    c(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4
    [nH]c5ccc(Cl)cc5c4)C(=O)N(C)C; Clc1cc2cc
    (nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)
    c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2)C
    (=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5c
    c(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2nc(
    sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O
    )c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C    		 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    18686
    DT9
    ZINC000049110145    		 1 C12 H18 N2 O4 S InChI=1S/C12H18N2O4S/c1-8
    -10-7-12(18-3)11(17-2)6-9
    (10)4-5-14(8)19(13,15)16/
    h6-8H,4-5H2,1-3H3,(H2,13,
    15,16)/t8-/m0/s1;
    GUJQIHRSATWPQA-QMMMGPOBSA-N    		 COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O;
    O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C; C
    Oc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O;
    C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)O
    C; CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC    		 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
    18687
    DTA
    CHEMBL561654
    ZINC000016052163    		 2 C20 H24 N10 O6 S2 InChI=1S/C20H24N10O6S2/c2
    1-15-9-17(25-3-23-15)29(5
    -27-9)19-13(33)11(31)7(35
    -19)1-37-38-2-8-12(32)14(
    34)20(36-8)30-6-28-10-16(
    22)24-4-26-18(10)30/h3-8,
    11-14,19-20,31-34H,1-2H2,
    (H2,21,23,25)(H2,22,24,26
    )/t7-,8-,11-,12-,13-,14-,
    19-,20-/m1/s1;
    HYGRWPFOTXXMNB-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSSC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CSSC[CH]4O[CH]([CH](O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; n2c1c(
    ncnc1n(c2)C3OC(C(O)C3O)CSSCC6OC(n4c5ncnc
    (N)c5nc4)C(O)C6O)N; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CSSCC4C(C(C(O4)n5cnc6c5ncnc6N)O
    )O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6
    c(N)ncnc56)[C@@H](O)[C@H]3O    		 (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL];
    DI-(5'-THIOADENOSINE)
    18688
    DTB
    CHEMBL1232381
    DB03775
    ZINC000094437777    		 31 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-7-
    8(12-10(15)11-7)5-3-2-4-6
    -9(13)14/h7-8H,2-6H2,1H3,
    (H,13,14)(H2,11,12,15)/t7
    -,8+/m0/s1;
    AUTOLBMXDDTRRT-JGVFFNPUSA-N    		 CC1C(NC(=O)N1)CCCCCC(=O)O; C[C@H]1[C@H](
    NC(=O)N1)CCCCCC(=O)O; C[C@@H]1NC(=O)N[C@
    @H]1CCCCCC(O)=O; C1(=O)NC(C(N1)C)CCCCCC(
    =O)O; C[CH]1NC(=O)N[CH]1CCCCCC(O)=O    		 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID;
    D-DESTHIOBIOTIN
    18689
    DTC
    DB04392
    ZINC000012504328    		 26 C19 H12 O6 InChI=1S/C19H12O6/c20-16-
    10-5-1-3-7-14(10)24-18(22
    )12(16)9-13-17(21)11-6-2-
    4-8-15(11)25-19(13)23/h1-
    8,12-13H,9H2/t12-,13+;
    HIZKPJUTKKJDGA-BETUJISGSA-N    		 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4cccc
    c4OC3=O; O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(
    =O)Oc4ccccc4C3=O; O=C1Oc2ccccc2C(=O)[C@H
    ]1C[C@@H]3C(=O)Oc4ccccc4C3=O; O=C1c4cccc
    c4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3    		 BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE];
    DICOUMAROL
    18690
    DTD
    DB01822
    ZINC000004095547    		 0 C4 H8 O2 S2 InChI=1S/C4H8O2S2/c5-3-1-
    7-8-2-4(3)6/h3-6H,1-2H2/t
    3-,4-/m0/s1;
    YPGMOWHXEQDBBV-IMJSIDKUSA-N    		 O[CH]1CSSC[CH]1O; C1[C@@H]([C@H](CSS1)O)
    O; OC1CSSCC1O; O[C@H]1CSSC[C@@H]1O; C1C(
    C(CSS1)O)O    		 DITHIANE DIOL
    18691
    DTE
    ZINC000013386796    		 1 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -8-3-1-2-7-6(5-14-10(7)8)
    4-9(13)11(15)16/h1-3,5,9,
    14H,4,13H2,(H,15,16)/t9-/
    m1/s1;
    DMQFGLHRDFQKNR-SECBINFHSA-N    		 c1cc2c(c[nH]c2c(c1)Cl)C[C@H](C(=O)O)N; N
    [C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1cc
    2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](Cc1
    c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)Cc2
    c1cccc(Cl)c1nc2    		 7-CL-D-TRYPTOPHAN
    18692
    DTF
    CHEMBL291678
    DB03276
    ZINC000029552795    		 1 C37 H45 N4 O7 P InChI=1S/C37H45N4O7P/c38-
    33(42)22-32-35(44)39-23-2
    6(20-30-12-7-10-28-9-2-3-
    13-31(28)30)8-6-11-29(27-
    16-14-25(15-17-27)24-49(4
    6,47)48)21-34(43)41-37(36
    (45)40-32)18-4-1-5-19-37/
    h2-3,6-7,9-17,26,29,32H,1
    ,4-5,8,18-24H2,(H2,38,42)
    (H,39,44)(H,40,45)(H,41,4
    3)(H2,46,47,48)/b11-6+/t2
    6-,29-,32-/m0/s1;
    RHYFMOCFCFUTNH-GZNVFMSSSA-N    		 c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC
    4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(
    =O)(O)O; NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(
    =O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34
    )c5ccc(C[P](O)(O)=O)cc5; NC(=O)C[C@@H]1N
    C(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](
    CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=
    O)cc5; c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@
    @H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC
    3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O; O=P(O)(O
    )Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC
    (=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5    		 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID
    18693
    DTG
    CHEMBL1232385
    ZINC000000388597    		 0 C6 H12 O2 InChI=1S/C6H12O2/c1-6(2,3
    )4-5(7)8/h4H2,1-3H3,(H,7,
    8);
    MLMQPDHYNJCQAO-UHFFFAOYSA-N    		 CC(C)(C)CC(O)=O; CC(C)(C)CC(=O)O; O=C(O)
    CC(C)(C)C    		 DES-AMINO T-BUTYL GLYCINE
    18694
    DTH
    CHEMBL1232386
    ZINC000001747073    		 9 C4 H9 N O3 InChI=1S/C4H9NO3/c1-2(6)3
    (5)4(7)8/h2-3,6H,5H2,1H3,
    (H,7,8)/t2-,3+/m0/s1;
    AYFVYJQAPQTCCC-STHAYSLISA-N    		 C[C@@H]([C@H](C(=O)O)N)O; C[C@H](O)[C@@H
    ](N)C(O)=O; O=C(O)C(N)C(O)C; CC(C(C(=O)O
    )N)O; C[CH](O)[CH](N)C(O)=O    		 D-THREONINE
    18695
    DTI
    CHEMBL1232387
    ZINC000001715414    		 1 C5 H8 N S InChI=1S/C5H8NS/c1-5-3-7-
    4-6(5)2/h3-4H,1-2H3/q+1;
    RHRPPNDIWVFSRX-UHFFFAOYSA-N    		 s1cc([n+](c1)C)C; Cc1csc[n+]1C 3,4-DIMETHYLTHIAZOLIUM ION
    18696
    DTJ    		 1 C33 H36 N6 O5 InChI=1S/C33H36N6O5/c1-33
    (2,3)23-11-8-21(9-12-23)3
    0(41)36-26-7-5-6-24(25(26
    )20-40)27-18-28(32(43)38(
    4)37-27)35-29-13-10-22(19
    -34-29)31(42)39-14-16-44-
    17-15-39/h5-13,18-19,40H,
    14-17,20H2,1-4H3,(H,34,35
    )(H,36,41);
    SXPUZMXHGHCZEG-UHFFFAOYSA-N    		 CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2
    )Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C;
    CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=
    NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C
    ; CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1
    =O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO    		 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
    18697
    DTK    		 12 C14 H26 O8 InChI=1S/C14H26O8/c1-6-11
    (16)14(19)13(18)8(21-6)3-
    7-4-10(20-2)22-9(5-15)12(
    7)17/h6-19H,3-5H2,1-2H3/t
    6-,7+,8-,9+,10-,11+,12-,1
    3+,14+/m0/s1;
    ZKQNJYZBKMAROQ-UDZHPATASA-N    		 CO[C@@H]1C[C@@H](C[C@@H]2O[C@@H](C)[C@@H
    ](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)
    O1; CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)OC)O)O
    )O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)
    C[C@@H]2C[C@H](O[C@@H]([C@H]2O)CO)OC)O)O
    )O; CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[C
    H](O)[CH]2O)[CH](O)[CH](CO)O1    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    18698
    DTL
    DB03278
    ZINC000000895271    		 9 C4 H10 O4 InChI=1S/C4H10O4/c5-1-3(7
    )4(8)2-6/h3-8H,1-2H2/t3-,
    4-/m0/s1;
    UNXHWFMMPAWVPI-IMJSIDKUSA-N    		 OC[C@H](O)[C@@H](O)CO; OC[CH](O)[CH](O)C
    O; C([C@@H]([C@H](CO)O)O)O; C(C(C(CO)O)O
    )O    		 L-TREITOL
    18699
    DTM
    CHEMBL32190
    DB02919
    ZINC000002047693    		 2 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c1-24
    (9-10-5-13(25-2)15(27-4)1
    4(6-10)26-3)11-7-12-16(19
    )22-18(20)23-17(12)21-8-1
    1/h5-8H,9H2,1-4H3,(H4,19,
    20,21,22,23);
    PUOZHLHNKHRTOW-UHFFFAOYSA-N    		 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)c(OC)c(OC
    )c3)C; COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)
    cc(OC)c1OC; CN(Cc1cc(c(c(c1)OC)OC)OC)c2c
    c3c(nc(nc3nc2)N)N    		 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
    18700
    DTN    		 10 O4 S2 InChI=1S/H2O4S2/c1-5(2)6(
    3)4/h(H,1,2)(H,3,4)/p-2;
    GRWZHXKQBITJKP-UHFFFAOYSA-L    		 [O-]S(=O)S(=O)[O-]; [O-]S(=O)S([O-])=O;
    [O-][S](=O)[S]([O-])=O    		 DITHIONITE
    18701
    DTO
    ZINC000006360530    		 3 C4 H10 O3 S2 InChI=1S/C4H10O3S2/c5-3(1
    -8)4(6)2-9-7/h3-8H,1-2H2/
    t3-,4-/m1/s1;
    MFLGZMZEMVZQCC-QWWZWVQMSA-N    		 OSC[C@@H](O)[C@H](O)CS; SCC(O)C(O)CSO; C
    (C(C(CSO)O)O)S; OSC[CH](O)[CH](O)CS; C([
    C@H]([C@@H](CSO)O)O)S    		 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
    18702
    DTP
    CHEMBL335538
    DB03222
    ZINC000008215662    		 1012 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-9-8-10(13-3-12-9)15(4-1
    4-8)7-1-5(16)6(25-7)2-24-
    29(20,21)27-30(22,23)26-2
    8(17,18)19/h3-7,16H,1-2H2
    ,(H,20,21)(H,22,23)(H2,11
    ,12,13)(H2,17,18,19)/t5-,
    6+,7+/m0/s1;
    SUYVUBYJARFZHO-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)
    N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1n
    c(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@H
    ]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)
    (=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)O
    P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O    		 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
    18703
    DTQ
    CHEMBL127907
    DB03365
    ZINC000003828650    		 6 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c1-21
    -14-7-12-13(8-15(14)22-2)
    17-9-18-16(12)19-10-4-3-5
    -11(20)6-10/h3-9,20H,1-2H
    3,(H,17,18,19);
    BNDYIYYKEIXHNK-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC; n2c1c(
    cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3; COc1cc
    2c(cc1OC)ncnc2Nc3cccc(c3)O    		 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
    18704
    DTR
    CHEMBL292303
    DB03225
    ZINC000000083317    		 16 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,6,9,13H,
    5,12H2,(H,14,15)/t9-/m1/s
    1;
    QIVBCDIJIAJPQS-SECBINFHSA-N    		 O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c
    [nH]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc
    12)C(O)=O; N[C@H](Cc1c[nH]c2ccccc12)C(O)
    =O; c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N    		 D-TRYPTOPHAN
    18705
    DTS
    ZINC000008615085    		 1 C14 H12 O3 S InChI=1S/C14H12O3S/c15-14
    (16)13-9-5-4-6-11(13)10-1
    8(17)12-7-2-1-3-8-12/h1-9
    H,10H2,(H,15,16)/t18-/m0/
    s1;
    NNURJXUOUNBQCY-SFHVURJKSA-N    		 c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O; OC(=O)c1
    ccccc1C[S@](=O)c2ccccc2; OC(=O)c1ccccc1C
    [S](=O)c2ccccc2; c1cc(ccc1)S(Cc2ccccc2C(
    =O)O)=O    		 2-{[(S)-phenylsulfinyl]methyl}benzoic acid;
    2-{[(S)-benzenesulfinyl]methyl}benzoic acid
    18706
    DTT
    CHEMBL406270
    DB04447
    ZINC000000895149    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4-/m0/s1;
    VHJLVAABSRFDPM-IMJSIDKUSA-N    		 O[C@@H](CS)[C@@H](O)CS; O[CH](CS)[CH](O)
    CS; C(C(C(CS)O)O)S; C([C@@H]([C@H](CS)O)
    O)S; SCC(O)C(O)CS    		 2,3-DIHYDROXY-1,4-DITHIOBUTANE;
    1,4-DITHIOTHREITOL
    18707
    DTU
    CHEMBL1232391
    DB01692
    ZINC000012341762    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4+;
    VHJLVAABSRFDPM-ZXZARUISSA-N    		 C([C@H]([C@H](CS)O)O)S; O[C@H](CS)[C@@H]
    (O)CS; O[CH](CS)[CH](O)CS; C(C(C(CS)O)O)
    S; SCC(O)C(O)CS    		 (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
    18708
    DTV
    CHEMBL1232392
    DB02184
    ZINC000003852211    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4-/m1/s1;
    VHJLVAABSRFDPM-QWWZWVQMSA-N    		 C([C@H]([C@@H](CS)O)O)S; O[CH](CS)[CH](O
    )CS; O[C@H](CS)[C@H](O)CS; C(C(C(CS)O)O)
    S; SCC(O)C(O)CS    		 (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
    18709
    DTW    		 1 C14 H21 N10 O4 S InChI=1S/C14H20N10O4S/c15
    -11-8-12(19-5-18-11)24(14
    (21-8)29-3-1-2-7(25)22-16
    )13-10(27)9(26)6(28-13)4-
    20-23-17/h5-6,9-10,13,16,
    26-27H,1-4H2,(H4,15,17,18
    ,19,20)/p+1/t6-,9-,10-,13
    -/m1/s1;
    PSBUMRASHOCLGO-ZRFIDHNTSA-O    		 c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N; c1n
    c(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)C
    N=[N+]=N)O)O)N; NNC(=O)CCCSc1nc2c(N)ncnc
    2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O; N
    NC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](
    CN=[N+]=N)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
    18710
    DTX
    CHEMBL1453
    DB04177
    ZINC000003875959    		 4 C23 H34 O4 InChI=1S/C23H34O4/c1-21-8
    -5-16(24)12-15(21)3-4-19-
    18(21)6-9-22(2)17(7-10-23
    (19,22)26)14-11-20(25)27-
    13-14/h11,15-19,24,26H,3-
    10,12-13H2,1-2H3/t15-,16+
    ,17-,18+,19-,21+,22-,23+/
    m1/s1;
    XZTUSOXSLKTKJQ-CESUGQOBSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(
    C)[CH](CC[C]34O)C5=CC(=O)OC5; CC12CCC(CC
    1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O; C
    [C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C
    C[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5; C
    [C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC
    [C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
    ; O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)C
    CC3(C)C5CC4)C    		 DIGITOXIGENIN;
    4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
    18711
    DTY
    CHEMBL1076637
    DB03839
    ZINC000000002234    		 25 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(9
    (12)13)5-6-1-3-7(11)4-2-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m1/s1;
    OUYCCCASQSFEME-MRVPVSSYSA-N    		 O=C(O)C(N)Cc1ccc(O)cc1; N[C@H](Cc1ccc(O)
    cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)O; N[CH
    ](Cc1ccc(O)cc1)C(O)=O; c1cc(ccc1C[C@H](C
    (=O)O)N)O    		 D-TYROSINE
    18712
    DTZ    		 6 H2 S2 Zn InChI=1S/2H2S.Zn/h2*1H2;/
    q;;+2/p-2;
    KEQKAMYELZXRRN-UHFFFAOYSA-L    		 S[Zn]S zinc(II)hydrogensulfide
    18713
    DU
    CHEMBL211312
    DB03800
    ZINC000004228260    		 36 C9 H13 N2 O8 P InChI=1S/C9H13N2O8P/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8,12H,3-4H2,(H
    ,10,13,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    JSRLJPSBLDHEIO-SHYZEUOFSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=
    O)NC2=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO
    P(=O)(O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC(
    =O)NC2=O)COP(=O)(O)O)O; O[C@H]1C[C@@H](O
    [C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O; C1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O    		 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    18714
    DU0    		 135 C32 H52 O5 InChI=1S/C32H52O5/c1-20-7
    -13-32(36-19-20)21(2)29-2
    8(37-32)16-27-25-6-5-23-1
    5-24(35-14-10-22(17-33)18
    -34)8-11-30(23,3)26(25)9-
    12-31(27,29)4/h5,20-22,24
    -29,33-34H,6-19H2,1-4H3/t
    20-,21+,24+,25-,26+,27+,2
    8+,29+,30+,31+,32-/m1/s1;
    GFDJQXOBWHMOSQ-LEZUHYJESA-N    		 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C
    [CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)
    OCCC(CO)CO; C[C@@H]1CC[C@@]2(OC1)O[C@H]3
    C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H
    ]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO; C
    C1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(
    C6)OCCC(CO)CO)C)C)C)OC1; C[C@@H]1CC[C@@]
    2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C
    C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC
    C(CO)CO)C)C)C)OC1    		 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
    18715
    DU1
    CHEMBL144360
    ZINC000036113832    		 2 C24 H30 F N5 O5 S InChI=1S/C24H30FN5O5S/c1-
    2-14-30-23(32)19-21(28-20
    (27-19)16-7-4-3-5-8-16)29
    (24(30)33)15-6-13-26-22(3
    1)17-9-11-18(12-10-17)36(
    25,34)35/h9-12,16H,2-8,13
    -15H2,1H3,(H,26,31)(H,27,
    28);
    KAJVJPLKXGLLDA-UHFFFAOYSA-N    		 O=C3N(CCCNC(=O)c1ccc(cc1)S(=O)(F)=O)c2nc
    (nc2C(N3CCC)=O)C4CCCCC4; CCCN1C(=O)N(CCC
    NC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3
    C1=O)C4CCCCC4; CCCN1C(=O)c2c(nc([nH]2)C3
    CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=
    O)F    		 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride
    18716
    DU2    		 3 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c1-24
    -10-8-21-19(24)18(13-5-3-
    2-4-6-13)22-12-15-14(26)1
    1-17(29-15)25-9-7-16(27)2
    3-20(25)28/h2-10,14-15,17
    -18,22,26H,11-12H2,1H3,(H
    ,23,27,28)/t14-,15+,17+,1
    8?/m0/s1;
    KPWKGDCQLFIJMC-URHIDPGUSA-N    		 Cn1ccnc1C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O
    )NC4=O)O; Cn1ccnc1[C@H](NC[C@H]2O[C@H](C
    [C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4; O=C1N
    C(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4n
    ccn4C; Cn1ccnc1C(c2ccccc2)NC[C@@H]3[C@H]
    (C[C@@H](O3)N4C=CC(=O)NC4=O)O; Cn1ccnc1[
    CH](NC[CH]2O[CH](C[CH]2O)N3C=CC(=O)NC3=O
    )c4ccccc4    		 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine
    18717
    DU3
    CHEMBL2420340
    ZINC000095920839    		 3 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c26-1
    7-13-20(25-12-11-19(27)24
    -22(25)28)29-18(17)14-23-
    21(15-7-3-1-4-8-15)16-9-5
    -2-6-10-16/h1-12,17-18,20
    -21,23,26H,13-14H2,(H,24,
    27,28)/t17-,18+,20+/m0/s1;
    JJVBLAPDVHVENR-NLWGTHIKSA-N    		 c1ccc(cc1)C(c2ccccc2)NC[C@@H]3[C@H](C[C@
    @H](O3)N4C=CC(=O)NC4=O)O; O[CH]1C[CH](O[
    CH]1CNC(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=
    O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3cc
    ccc3)c4ccccc4; O[C@H]1C[C@@H](O[C@@H]1CN
    C(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=O; c1c
    cc(cc1)C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O)
    NC4=O)O    		 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
    18718
    DU4
    ZINC000095920595    		 4 C23 H25 N3 O4 InChI=1S/C23H25N3O4/c1-25
    (22(16-8-4-2-5-9-16)17-10
    -6-3-7-11-17)15-19-18(27)
    14-21(30-19)26-13-12-20(2
    8)24-23(26)29/h2-13,18-19
    ,21-22,27H,14-15H2,1H3,(H
    ,24,28,29)/t18-,19+,21+/m
    0/s1;
    GMULPQZINUAVEX-QKNQBKEWSA-N    		 CN(C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O)C
    (c3ccccc3)c4ccccc4; O=C1NC(=O)N(C=C1)C2O
    C(C(O)C2)CN(C(c3ccccc3)c4ccccc4)C; C[N@]
    (C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=
    O)O)C(c3ccccc3)c4ccccc4; CN(C[C@H]1O[C@H
    ](C[C@@H]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c
    4ccccc4; CN(CC1C(CC(O1)N2C=CC(=O)NC2=O)O
    )C(c3ccccc3)c4ccccc4    		 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
    18719
    DU5
    CHEMBL4544573    		 1 C23 H26 N4 O InChI=1S/C23H26N4O/c28-23
    (20-8-2-1-3-9-20)25-12-6-
    14-26-15-17-27(18-16-26)2
    2-21-10-5-4-7-19(21)11-13
    -24-22/h1-5,7-11,13H,6,12
    ,14-18H2,(H,25,28);
    FJTUELRAUXXLBI-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4c
    cn3; O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4
    ccccc4    		 ~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
    18720
    DU6
    CHEMBL4591006    		 2 C19 H15 N5 O S InChI=1S/C19H15N5OS/c20-9
    -14-3-6-15(7-4-14)23-18(2
    5)21-10-17-11-22-19-24(17
    )16(12-26-19)8-5-13-1-2-1
    3/h3-4,6-7,11-13H,1-2,10H
    2,(H2,21,23,25);
    JCNMORLJVKCDDB-UHFFFAOYSA-N    		 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)
    C#N; c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)
    C#CC4CC4    		 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
    18721
    DU7
    CHEMBL1723906
    ZINC000000039463    		 1 C5 H6 Cl N3 InChI=1S/C5H6ClN3/c1-3-2-
    4(6)9-5(7)8-3/h2H,1H3,(H2
    ,7,8,9);
    NPTGVVKPLWFPPX-UHFFFAOYSA-N    		 c1(N)nc(Cl)cc(n1)C; Cc1cc(Cl)nc(N)n1; Cc
    1cc(nc(n1)N)Cl    		 4-chloro-6-methylpyrimidin-2-amine
    18722
    DU8    		 1 C13 H16 N8 O5 S InChI=1S/C13H16N8O5S/c14-
    10-7-11(17-4-16-10)21(13(
    19-7)27-2-1-6(22)23)12-9(
    25)8(24)5(26-12)3-18-20-1
    5/h4-5,8-9,12,24-25H,1-3H
    2,(H,22,23)(H2,14,16,17)/
    t5-,8-,9-,12-/m1/s1;
    HSUVCMYSEUNGIN-JJNLEZRASA-N    		 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@
    @H](O)[C@H]3O)c(SCCC(O)=O)nc12; c1nc(c2c
    (n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CN=[N+]=[N-])O)O)N; c1nc(c2c(n
    1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N
    -])O)O)N; Nc1ncnc2n([CH]3O[CH](CN=[N+]=[
    N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12    		 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
    18723
    DU9
    CHEMBL4449082    		 1 C27 H35 F N6 O3 InChI=1S/C27H35FN6O3/c1-1
    6-14-34(15-17(2)37-16)18-
    12-20(28)22-21(13-18)32(4
    )25(36)27(22)7-10-33(11-8
    -27)26-29-23-19(24(35)30-
    26)6-5-9-31(23)3/h12-13,1
    6-17H,5-11,14-15H2,1-4H3,
    (H,29,30,35)/t16-,17+;
    KZUPFZKALLNBBV-CALCHBBNSA-N    		 C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C
    )C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
    ; C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F)
    C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)
    N3C; CC1CN(CC(O1)C)c2cc3c(c(c2)F)C4(CCN(
    CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C; C[
    CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O
    )C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5    		 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
    18724
    DUA
    CHEMBL377582
    ZINC000013673354    		 6 C28 H27 N3 O4 InChI=1S/C28H27N3O4/c32-2
    3-18-26(31-17-16-25(33)30
    -27(31)34)35-24(23)19-29-
    28(20-10-4-1-5-11-20,21-1
    2-6-2-7-13-21)22-14-8-3-9
    -15-22/h1-17,23-24,26,29,
    32H,18-19H2,(H,30,33,34)/
    t23-,24+,26+/m0/s1;
    TUZNCXRMWDUVNX-BFLUCZKCSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)(c3c
    cccc3)c4ccccc4)N5C=CC(=O)NC5=O; c1ccc(cc
    1)C(c2ccccc2)(c3ccccc3)NCC4C(CC(O4)N5C=C
    C(=O)NC5=O)O; O[CH]1C[CH](O[CH]1CNC(c2cc
    ccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O;
    c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NC[C@@H]
    4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)O; O=C
    1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)(
    c4ccccc4)c5ccccc5    		 2',5'-dideoxy-5'-(tritylamino)uridine
    18725
    DUB
    CHEMBL282597
    ZINC000000164836    		 4 C6 H4 Cl2 O InChI=1S/C6H4Cl2O/c7-4-2-
    1-3-5(8)6(4)9/h1-3,9H;
    HOLHYSJJBXSLMV-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)O)Cl; Oc1c(Cl)cccc1Cl 2,6-dichlorophenol
    18726
    DUC
    DB01849
    ZINC000000895228    		 10 C4 H6 N2 O2 InChI=1S/C4H6N2O2/c7-3-1-
    2-5-4(8)6-3/h1-2H2,(H2,5,
    6,7,8);
    OIVLITBTBDPEFK-UHFFFAOYSA-N    		 O=C1CCNC(=O)N1; O=C1NC(=O)NCC1; C1CNC(=O
    )NC1=O    		 DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE;
    DIHYDROURACIL
    18727
    DUD
    CHEMBL9519
    DB03413
    ZINC000008217150    		 0 C9 H14 N2 O11 P2 InChI=1S/C9H14N2O11P2/c12
    -5-3-8(11-2-1-7(13)10-9(1
    1)14)21-6(5)4-20-24(18,19
    )22-23(15,16)17/h1-2,5-6,
    8,12H,3-4H2,(H,18,19)(H,1
    0,13,14)(H2,15,16,17)/t5-
    ,6+,8+/m0/s1;
    QHWZTVCCBMIIKE-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O
    )(O)O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )NC(=O)C=C1)CC2O; O[CH]1C[CH](O[CH]1CO[P
    ](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[
    C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P](
    O)(O)=O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H](
    O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)OP(=
    O)(O)O)O    		 DEOXYURIDINE-5'-DIPHOSPHATE
    18728
    DUE    		 2 C26 H28 N6 O6 S2 InChI=1S/C26H28N6O6S2/c27
    -14-15-3-5-16(6-4-15)18-1
    2-17-7-10-38-22(17)21(13-
    18)40(36,37)32-19-8-11-39
    -23(19)24(33)31-20(25(34)
    35)2-1-9-30-26(28)29/h3-8
    ,10-13,20,32H,1-2,9,14,27
    H2,(H,31,33)(H,34,35)(H4,
    28,29,30)/t20-/m0/s1;
    PVMUKISUHFBKET-FQEVSTJZSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(
    ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4)
    CN; NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=
    O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O;
    NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc
    4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O; c1
    cc(ccc1CN)c2cc3ccoc3c(c2)S(=O)(=O)Nc4ccs
    c4C(=O)NC(CCCNC(=N)N)C(=O)O    		 (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
    18729
    DUG
    ZINC000050161323    		 0 C8 H6 Cl F O3 InChI=1S/C8H6ClFO3/c9-6-3
    -5(1-2-7(6)10)13-4-8(11)1
    2/h1-3H,4H2,(H,11,12);
    JHDKSQRVPAURMA-UHFFFAOYSA-N    		 OC(=O)COc1ccc(F)c(Cl)c1; c1cc(c(cc1OCC(=
    O)O)Cl)F; Fc1ccc(cc1Cl)OCC=O    		 (3-chloro-4-fluorophenoxy)acetaldehyde
    18730
    DUH
    CHEMBL4173846    		 1 C20 H11 F4 N3 O2 InChI=1S/C20H11F4N3O2/c21
    -14-12(10-6-2-1-3-7-10)15
    (22)17(24)18(16(14)23)25-
    19(28)13-11-8-4-5-9-27(11
    )26-20(13)29/h1-9H,(H,25,
    28)(H,26,29);
    JIIXZPWFDKPNKW-UHFFFAOYSA-N    		 Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)
    c4ccccc4; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=
    O)c3c4ccccn4nc3O)F)F    		 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
    18731
    DUI
    CHEMBL1788309
    ZINC000001997125    		 2 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-7
    -3-1-2-6-10(7)13(20)16(12
    (6)19)8-4-5-9(17)15-11(8)
    18/h1-3,8H,4-5,14H2,(H,15
    ,17,18)/t8-/m1/s1;
    UVSMNLNDYGZFPF-MRVPVSSYSA-N    		 O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O; c1
    cc2c(c(c1)N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC
    3=O; Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O)
    C(=O)c12; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3
    =O)C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C
    3CCC(=O)NC3=O    		 4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
    18732
    DUK
    ZINC000012789069    		 4 C14 H12 Cl N5 O2 S InChI=1S/C14H12ClN5O2S/c1
    -7(11(16)21)23-14-18-12-1
    0(13(22)19-14)6-17-20(12)
    9-4-2-3-8(15)5-9/h2-7H,1H
    3,(H2,16,21)(H,18,19,22)/
    t7-/m1/s1;
    NASYEGAVCTZSDO-SSDOTTSWSA-N    		 C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)
    C(N)=O; O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)
    ncc2C(N3)=O; CC(C(=O)N)SC1=Nc2c(cnn2c3cc
    cc(c3)Cl)C(=O)N1; C[C@H](C(=O)N)SC1=Nc2c
    (cnn2c3cccc(c3)Cl)C(=O)N1; C[C@@H](SC1=N
    c2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O    		 (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
    18733
    DUL
    CHEMBL4587512
    ZINC000230472883    		 1 C13 H13 N O S2 InChI=1S/C13H13NOS2/c1-2-
    16-10-5-3-4-9(8-10)11-6-7
    -12(17-11)13(14)15/h3-8H,
    2H2,1H3,(H2,14,15);
    TYROLWYYLFWJEG-UHFFFAOYSA-N    		 CCSc1cccc(c1)c2sc(cc2)C(N)=O; CCSc1cccc(
    c1)c2ccc(s2)C(=O)N    		 5-(3-ethylsulfanylphenyl)thiophene-2-carboxamide
    18734
    DUM    		 0 X ;
    		 * DUMMY ATOMS
    18735
    DUN
    DB03641    		 10 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c13
    -5-3-8(12-2-1-7(14)10-9(1
    2)15)22-6(5)4-21-24(19,20
    )11-23(16,17)18/h1-2,5-6,
    8,13H,3-4H2,(H,10,14,15)(
    H4,11,16,17,18,19,20)/t5-
    ,6+,8+/m0/s1;
    COFNIXBQVWFHTR-SHYZEUOFSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(O)
    =O)N2C=CC(=O)NC2=O; C1C(C(OC1N2C=CC(=O)N
    C2=O)COP(=O)(NP(=O)(O)O)O)O; C1[C@@H]([C
    @H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(N
    P(=O)(O)O)O)O; O=P(O)(O)NP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)CC2O; O[C@H]1C[C@@H](O
    [C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC
    (=O)NC2=O    		 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE;
    2,4(1H,3H)-PYRIMIDINEDIONE;
    1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
    18736
    DUO
    ZINC000003872392    		 0 C26 H27 N3 O8 InChI=1S/C26H27N3O8/c1-11
    -10-29(14-9-15(30)20-18(1
    7(11)14)23(31)26(2,28-20)
    25(33)37-6)24(32)13-7-12-
    8-16(34-3)21(35-4)22(36-5
    )19(12)27-13/h7-9,11,27-2
    8,30H,10H2,1-6H3/t11-,26-
    /m1/s1;
    WQAYQZWERWNDPV-RPHGYIDUSA-N    		 COC(=O)[C]1(C)Nc2c(O)cc3N(C[CH](C)c3c2C1
    =O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC
    1CN(c2c1c3c(c(c2)O)NC(C3=O)(C)C(=O)OC)C(
    =O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O)
    [C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C
    (=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; C[C@@H
    ]1CN(c2c1c3c(c(c2)O)N[C@@](C3=O)(C)C(=O)
    OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; O=
    C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C(
    C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5    		 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    DUOCARMYCIN A
    18737
    DUP
    CHEMBL1232397
    DB01965    		 222 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c13
    -5-3-8(12-2-1-7(14)10-9(1
    2)15)24-6(5)4-23-26(16,17
    )11-27(18,19)25-28(20,21)
    22/h1-2,5-6,8,13H,3-4H2,(
    H,10,14,15)(H2,20,21,22)(
    H3,11,16,17,18,19)/t5-,6+
    ,8+/m0/s1;
    XZLLMTSKYYYJLH-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(
    O)OP(=O)(O)O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N
    2C=CC(=O)NC2=O; C1[C@@H]([C@H](O[C@H]1N2
    C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP
    (=O)(O)O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)
    (=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC
    2=O; O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N
    1C(=O)NC(=O)C=C1)CC2O    		 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
    18738
    DUQ
    ZINC000071316960    		 5 C30 H31 N3 O5 InChI=1S/C30H31N3O5/c34-2
    0-18-31-28(36)23(22-33-19
    -16-27(35)32-29(33)37)17-
    21-38-30(24-10-4-1-5-11-2
    4,25-12-6-2-7-13-25)26-14
    -8-3-9-15-26/h1-16,19,23,
    34H,17-18,20-22H2,(H,31,3
    6)(H,32,35,37)/t23-/m0/s1;
    POOIRAMVDDLAIT-QHCPKHFHSA-N    		 OCCNC(=O)[CH](CCOC(c1ccccc1)(c2ccccc2)c3
    ccccc3)CN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2c
    cccc2)(c3ccccc3)OCC[C@@H](CN4C=CC(=O)NC4
    =O)C(=O)NCCO; c1ccc(cc1)C(c2ccccc2)(c3cc
    ccc3)OCCC(CN4C=CC(=O)NC4=O)C(=O)NCCO; OC
    CNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3
    ccccc3)CN4C=CC(=O)NC4=O    		 (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide;
    5'-TRITYLATED DEOXYURIDINE ANALOGUE
    18739
    DUR
    CHEMBL353955
    DB02256
    ZINC000000155696    		 126 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c12-4-
    6-5(13)3-8(16-6)11-2-1-7(
    14)10-9(11)15/h1-2,5-6,8,
    12-13H,3-4H2,(H,10,14,15)
    /t5-,6+,8+/m0/s1;
    MXHRCPNRJAMMIM-SHYZEUOFSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO; C1C(C(O
    C1N2C=CC(=O)NC2=O)CO)O; OC[CH]1O[CH](C[C
    H]1O)N2C=CC(=O)NC2=O; OC[C@H]1O[C@H](C[C
    @@H]1O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H](O
    [C@H]1N2C=CC(=O)NC2=O)CO)O    		 2'-DEOXYURIDINE
    18740
    DUS
    ZINC000584905550    		 1 C9 H12 N2 O8 S InChI=1S/C9H12N2O8S/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8,12H,3-4H2,(H
    ,10,13,14)(H,15,16,17)/t5
    -,6+,8+/m0/s1;
    NVGOTALEIZLWEI-SHYZEUOFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    S(=O)(=O)O)O; C1C(C(OC1N2C=CC(=O)NC2=O)C
    OS(=O)(=O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO
    [S](O)(=O)=O)N2C=CC(=O)NC2=O; O[CH]1C[CH
    ](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O;
    O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O    		 2'-deoxy-5'-O-sulfouridine;
    2'-deoxyuridine-5'-monosulfate
    18741
    DUT
    CHEMBL374361
    DB02333
    ZINC000008215971    		 115 C9 H15 N2 O14 P3 InChI=1S/C9H15N2O14P3/c12
    -5-3-8(11-2-1-7(13)10-9(1
    1)14)23-6(5)4-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-2,5-6,8,12H,3-4H2,(
    H,18,19)(H,20,21)(H,10,13
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    AHCYMLUZIRLXAA-SHYZEUOFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    [P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O; C1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)
    NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(
    =O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)CC2O    		 DEOXYURIDINE-5'-TRIPHOSPHATE
    18742
    DUU    		 2 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    16-4-1-8-24-29(45)37-18-6
    -3-10-25(42-32(35)36)30(4
    6)38-19-7-11-27(43)39-21-
    23-14-12-22(13-15-23)20-2
    8(44)40-26(31(47)41-24)9-
    2-5-17-34/h12-15,24-26H,1
    -11,16-21,33-34H2,(H,37,4
    5)(H,38,46)(H,39,43)(H,40
    ,44)(H,41,47)(H4,35,36,42
    )/t24-,25+,26-/m0/s1;
    NYYOECQKOMJJPT-NXCFDTQHSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2c
    cc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N
    )=N)cc2; c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)
    NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)C
    CCCN; [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@
    H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)
    CCCNC1=O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)[C
    H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C
    H](CCCCNC1=O)NC(N)=N)cc2    		 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
    18743
    DUV    		 1 C8 H10 O3 InChI=1S/C8H10O3/c1-2-3-4
    -5-7(6-9)8(10)11/h1,6-7H,
    3-5H2,(H,10,11)/t7-/m1/s1;
    XEBGKYCHRCIWRY-SSDOTTSWSA-N    		 C#CCCC[C@H](C=O)C(=O)O; OC(=O)[C@H](CCCC
    #C)C=O; OC(=O)[CH](CCCC#C)C=O; C#CCCCC(C
    =O)C(=O)O    		 (2R)-2-methanoylhept-6-ynoic acid
    18744
    DUW    		 1 C10 H10 O3 InChI=1S/C10H10O3/c11-7-9
    (10(12)13)6-8-4-2-1-3-5-8
    /h1-5,7,9H,6H2,(H,12,13)/
    t9-/m1/s1;
    NAYOGLQOGCMXAU-SECBINFHSA-N    		 c1ccc(cc1)C[C@H](C=O)C(=O)O; OC(=O)[C@H]
    (Cc1ccccc1)C=O; OC(=O)[CH](Cc1ccccc1)C=O
    ; c1ccc(cc1)CC(C=O)C(=O)O    		 (2R)-2-methanoyl-3-phenyl-propanoic acid
    18745
    DUX
    CHEMBL209720
    DB04685
    ZINC000012504465    		 6 C28 H25 F N2 O4 InChI=1S/C28H25FN2O4/c29-
    23-18-26(31-17-16-25(32)3
    0-27(31)33)35-24(23)19-34
    -28(20-10-4-1-5-11-20,21-
    12-6-2-7-13-21)22-14-8-3-
    9-15-22/h1-17,23-24,26H,1
    8-19H2,(H,30,32,33)/t23-,
    24+,26+/m0/s1;
    GJNIPWYJQUGERM-BFLUCZKCSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(
    O4)N5C=CC(=O)NC5=O)F; F[CH]1C[CH](O[CH]1
    COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=
    O)NC5=O; O=C1NC(=O)N(C=C1)C2OC(C(F)C2)CO
    C(c3ccccc3)(c4ccccc4)c5ccccc5; c1ccc(cc1
    )C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C
    @@H](O4)N5C=CC(=O)NC5=O)F; F[C@H]1C[C@@H
    ](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc
    4)N5C=CC(=O)NC5=O    		 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE;
    1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
    18746
    DUY    		 2 C29 H40 Br N3 O6 InChI=1S/C29H40BrN3O6/c1-
    28(2,3)39-27(38)33-16-6-9
    -22(33)24(34)32-17-14-29(
    15-18-32,20-10-12-21(30)1
    3-11-20)26(37)31-23(25(35
    )36)19-7-4-5-8-19/h10-13,
    19,22-23H,4-9,14-18H2,1-3
    H3,(H,31,37)(H,35,36)/t22
    -,23-/m0/s1;
    CZJLHKGARYEGAY-GOTSBHOMSA-N    		 CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3c
    cc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O; CC(C)(
    C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N
    [CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4; C(N3CC
    C(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)C
    C3)(C4CCCN4C(OC(C)(C)C)=O)=O; CC(C)(C)OC
    (=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3
    )Br)C(=O)N[C@@H](C4CCCC4)C(=O)O; CC(C)(C
    )OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N
    [C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4    		 (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
    18747
    DUZ
    ZINC000098208810    		 0 C17 H20 N3 O9 P InChI=1S/C17H20N3O9P/c21-
    12-6-14(29-13(12)9-28-30(
    25,26)27)20-8-11(16(23)19
    -17(20)24)15(22)18-7-10-4
    -2-1-3-5-10/h1-5,8,12-14,
    21H,6-7,9H2,(H,18,22)(H,1
    9,23,24)(H2,25,26,27)/t12
    -,13+,14+/m0/s1;
    RDNHEZYEIYMTCG-BFHYXJOUSA-N    		 c1ccc(cc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)O)O; O[CH]1C[
    CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3c
    cccc3)C(=O)NC2=O; O=P(O)(O)OCC3OC(N2C(=O
    )NC(=O)C(C(=O)NCc1ccccc1)=C2)CC3O; c1ccc
    (cc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)C
    OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC
    2=O    		 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)
    18748
    DV0    		 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c1-2
    0-27(43)37-19-22-10-8-9-2
    1(17-22)18-26(42)39-24(12
    -3-6-15-33)30(46)40-23(11
    -2-5-14-32)28(44)36-16-7-
    4-13-25(29(45)38-20)41-31
    (34)35/h8-10,17,20,23-25H
    ,2-7,11-16,18-19,32-33H2,
    1H3,(H,36,44)(H,37,43)(H,
    38,45)(H,39,42)(H,40,46)(
    H4,34,35,41)/t20-,23+,24+
    ,25-/m1/s1;
    WUGZEUIQIOXIIV-AKAGGGOCSA-N    		 C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCC
    N)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O
    )c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O)
    [CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2ccc
    c(CNC1=O)c2)NC(N)=N; [H]/N=C(/N)\N[C@@H]
    1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2
    cccc(c2)CNC(=O)[C@H](NC1=O)C)CCCCN)CCCCN
    ; CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C
    (=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN    		 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    18749
    DV1
    ZINC000117461554    		 2 C10 H16 N2 O4 S InChI=1S/C10H16N2O4S/c1-2
    -3-11-10-12-6-8(15)7(14)5
    (4-13)16-9(6)17-10/h2,5-9
    ,13-15H,1,3-4H2,(H,11,12)
    /t5-,6-,7-,8-,9-/m1/s1;
    RFYRJQYZBZAHNY-JGKVKWKGSA-N    		 C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2S1)CO)O)O; OC[CH]1O[CH]2SC(=N[CH]2[CH
    ](O)[CH]1O)NCC=C; C=CCNC1=NC2C(C(C(OC2S1
    )CO)O)O; OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@
    @H](O)[C@@H]1O)NCC=C    		 (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol;
    Propyleneaminothiazoline
    18750
    DV2
    CHEMBL4225198    		 2 C21 H26 N4 O3 S2 InChI=1S/C21H26N4O3S2/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(29)18-8
    -17(27)10-25(18)21(28)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,29)(H,24,26)/t13-,17+,
    18-/m0/s1;
    XGBXEQHIGHVMKO-VHSSKADRSA-N    		 C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(
    =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc
    (cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=O)[C@H](
    C)NC(=O)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=S)
    C3CC(CN3C(=O)C(C)NC(=O)C)O; C[CH](NC(C)=
    O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)
    c3scnc3C    		 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide
    18751
    DV3    		 0 C5 H11 O5 P S InChI=1S/C5H11O5PS/c6-4-1
    -2-9-5(4)3-10-11(7,8)12/h
    4-6H,1-3H2,(H2,7,8,12)/t4
    -,5+/m0/s1;
    PPLIRDZWRNAVLB-CRCLSJGQSA-N    		 O[CH]1CCO[CH]1CO[P](O)(S)=O; O[C@H]1CCO[
    C@@H]1CO[P](O)(S)=O; C1CO[C@@H]([C@H]1O)
    COP(=O)(O)S; O(P(S)(O)=O)CC1OCCC1O; C1CO
    C(C1O)COP(=O)(O)S    		 1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentitol
    18752
    DV4    		 1 C22 H28 N8 O4 InChI=1S/C22H28N8O4/c1-14
    (31)24-16-10-17(29(3)12-1
    6)21(33)27-18-13-30(4)20(
    26-18)22(34)23-8-5-6-19(3
    2)25-15-7-9-28(2)11-15/h7
    ,9-13H,5-6,8H2,1-4H3,(H,2
    3,34)(H,24,31)(H,25,32)(H
    ,27,33);
    LQGDWGRHWDPWIC-UHFFFAOYSA-N    		 c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(
    c3cc(cn3C)NC(C)=O)=O)C; Cn1ccc(NC(=O)CCC
    NC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)
    c1; CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C
    (=O)NCCCC(=O)Nc3ccn(c3)C)C    		 4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
    18753
    DV5
    CHEMBL4228750    		 4 C21 H26 N4 O3 S2 InChI=1S/C21H26N4O3S2/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(28)18-8
    -17(27)10-25(18)21(29)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,28)(H,24,26)/t13-,17+,
    18-/m0/s1;
    WHYNNQMYHZONCV-VHSSKADRSA-N    		 C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)
    NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O; C[C
    @H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O)
    NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=S)[C@H](C)N
    C(=O)C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    18754
    DV6    		 2 C9 H18 N3 O2 S2 InChI=1S/C9H17N3O2S2/c1-1
    2(2,3)7(8(13)14)4-6-5-10-
    9(11-6)16-15/h5,7,9-11H,4
    H2,1-3H3,(H-,13,14,15)/p+
    1/t7-,9-/m0/s1;
    XGMLHKDWXWTLLL-CBAPKCEASA-O    		 C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O
    )=O; C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)S
    S)C(=O)O; C[N+](C)(C)[CH](CC1=CN[CH](N1)
    SS)C(O)=O; C[N+](C)(C)C(CC1=CNC(N1)SS)C(
    =O)O    		 [(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
    18755
    DV7
    ZINC000095642936    		 0 C13 H13 N O5 InChI=1S/C13H13NO5/c14-10
    (13(17)18)4-1-7-5-12(16)1
    9-11-6-8(15)2-3-9(7)11/h2
    -3,5-6,10,15H,1,4,14H2,(H
    ,17,18)/t10-/m0/s1;
    QEQAKQQRJFWPOR-JTQLQIEISA-N    		 c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N; N[CH
    ](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O; c1cc2
    c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N; C(C(
    CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O; N[C@@
    H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O    		 L-(7-hydroxycoumarin-4-yl)ethylglycine;
    (2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid
    18756
    DV8
    CHEMBL4224723    		 4 C21 H26 N4 O2 S3 InChI=1S/C21H26N4O2S3/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(28)18-8
    -17(27)10-25(18)21(29)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,28)(H,24,26)/t13-,17+,
    18-/m0/s1;
    NPFDMJWSPHYAKU-VHSSKADRSA-N    		 C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(
    =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc
    (cc2)CNC(=S)C3CC(CN3C(=S)C(C)NC(=O)C)O;
    Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H]
    (CN3C(=S)[C@H](C)NC(=O)C)O; C[CH](NC(C)=
    O)C(=S)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)
    c3scnc3C    		 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide
    18757
    DV9    		 0 C6 H10 F2 N O6 P InChI=1S/C6H10F2NO6P/c7-6
    (8,16(13,14)15)4(10)2-1-3
    (9)5(11)12/h3H,1-2,9H2,(H
    ,11,12)(H2,13,14,15)/t3-/
    m0/s1;
    LABOZNZPTQOSFU-VKHMYHEASA-N    		 C(CC(=O)C(F)(F)P(=O)(O)O)C(C(=O)O)N; N[C
    H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; N[C
    @@H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; C
    (CC(=O)C(F)(F)P(=O)(O)O)[C@@H](C(=O)O)N    		 (2S)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid
    18758
    DVA
    CHEMBL1232398
    ZINC000000896156    		 2 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m1/s1;
    KZSNJWFQEVHDMF-SCSAIBSYSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](N)C(O)=O; CC(C)[C@H](C(=O)O)N; CC(
    C)[CH](N)C(O)=O    		 D-VALINE
    18759
    DVC
    ZINC000098208811    		 0 C7 H15 N O4 InChI=1S/C7H15NO4/c1-4-7(
    10,11)6(2,8)3-5(9)12-4/h4
    -5,9-11H,3,8H2,1-2H3/t4-,
    5+,6-/m0/s1;
    ATGUYZRYRGIDLC-JKUQZMGJSA-N    		 CC1C(C(CC(O1)O)(C)N)(O)O; C[C@H]1C([C@@]
    (C[C@@H](O1)O)(C)N)(O)O; OC1OC(C(O)(O)C(
    N)(C)C1)C; C[CH]1O[CH](O)C[C](C)(N)C1(O)
    O; C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O    		 (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
    18760
    DVD    		 1 C27 H25 N7 O3 S InChI=1S/C27H25N7O3S/c1-3
    3-9-10-34-17(14-33)12-25(
    32-34)28-22-13-21(30-31-2
    6(22)36)18-6-4-7-20(19(18
    )15-35)29-27(37)24-11-16-
    5-2-3-8-23(16)38-24/h2-8,
    11-13,35H,9-10,14-15H2,1H
    3,(H,29,37)(H,31,36)(H,28
    ,30,32);
    OVVJBKJSJVGGOF-UHFFFAOYSA-N    		 CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C
    O)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3=
    CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4
    CO)cc2C1; C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(
    c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C    		 N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
    18761
    DVE
    CHEMBL481434
    ZINC000004095752    		 3 C30 H50 O InChI=1S/C30H50O/c1-19(2)
    20(3)9-10-21(4)23-13-17-3
    0(8)26-12-11-24-22(5)27(3
    1)15-16-28(24,6)25(26)14-
    18-29(23,30)7/h19,21-24,2
    7,31H,3,9-18H2,1-2,4-8H3/
    t21-,22+,23-,24+,27+,28+,
    29-,30+/m1/s1;
    MMNYKQIDRZNIKT-VSADUBDNSA-N    		 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)
    CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(
    C)C)C)C; CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(
    CCC4C(C)CCC(=C)C(C)C)C)C; CC(C)C(=C)CC[C
    H](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)
    CC[CH](O)[CH](C)[CH]4CC3; CC(C)C(=C)CC[C
    @@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[
    C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3    		 Obtusifoliol
    18762
    DVF
    CHEMBL5085734    		 6 C22 H23 N5 InChI=1S/C22H23N5/c1-15(2
    )17-9-4-5-10-18(17)21-25-
    19-11-13-27(3)20(19)22(26
    -21)24-14-16-8-6-7-12-23-
    16/h4-13,15H,14H2,1-3H3,(
    H,24,25,26);
    XIEZMAUGHWKZDR-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n
    2; CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4cccc
    n4)C    		 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
    18763
    DVG    		 2 C3 H10 O8 V2 InChI=1S/C3H6O3.4H2O.O.2V
    /c4-1-3(6)2-5;;;;;;;/h3-4
    H,1-2H2;4*1H2;;;/q;;;;;;+
    2;+3/p-4/t3-;;;;;;;/m1...
    ..../s1;
    NROZHPLEEURAFR-ALWRQVICSA-J    		 OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C
    1[C@H]([O+]2[V](O[V]2(O1)(O)O)(O)O)CO; O
    C[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C1C(
    [O+]2[V](O[V]2(O1)(O)O)(O)O)CO    		 Divanadate Glycerol ester
    18764
    DVH
    ZINC000019799872    		 3 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7+,8+/m1/s1;
    BSJHRRSHDADBTA-CSMHCCOUSA-N    		 O[C@H]1CC[C@H](C[C@@H]1O)C=C; C1(CCC(\C=
    C)CC1O)O; C=C[C@@H]1CC[C@@H]([C@H](C1)O)
    O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C[CH]
    1O)C=C    		 (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
    18765
    DVI    		 3 C33 H32 N6 O5 InChI=1S/C33H32N6O5/c1-20
    -16-24(9-10-26(20)38-32-3
    5-15-12-27(39-32)22-7-5-1
    4-34-19-22)36-29(41)21-6-
    4-8-23(17-21)37-30(42)25-
    18-33(2,31(43)44-3)13-11-
    28(25)40/h4-10,12,14-17,1
    9,25H,11,13,18H2,1-3H3,(H
    ,36,41)(H,37,42)(H,35,38,
    39)/t25-,33-/m0/s1;
    LOKFZRXMKAWKTK-JQJBXXCASA-N    		 Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    cc(c4)NC(=O)[C@H]5C[C@@](CCC5=O)(C)C(=O)
    OC; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)
    c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC;
    COC(=O)[C@@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2
    cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)
    c(C)c3; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=
    O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cc
    cnc5)c(C)c3    		 methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    18766
    DVJ    		 1 C28 H27 N7 O3 S InChI=1S/C28H27N7O3S/c1-3
    4-10-11-35-18(16-34)14-26
    (33-35)29-23-15-22(31-32-
    27(23)37)19-6-4-7-21(20(1
    9)9-12-36)30-28(38)25-13-
    17-5-2-3-8-24(17)39-25/h2
    -8,13-15,36H,9-12,16H2,1H
    3,(H,30,38)(H,32,37)(H,29
    ,31,33);
    MFRXRCVCUQSDMP-UHFFFAOYSA-N    		 CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C
    CO)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3
    =CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c
    4CCO)cc2C1; C1CN(C)Cc2cc(nn12)NC3=CC(=NN
    C3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6    		 N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
    18767
    DVK
    ZINC000019794293    		 1 C10 H23 N3 O InChI=1S/C10H23N3O/c11-3-
    1-2-4-12-5-7-13(8-6-12)9-
    10-14/h14H,1-11H2;
    TUKFFSGMQJSJQQ-UHFFFAOYSA-N    		 C1CN(CCN1CCCCN)CCO; NCCCCN1CCN(CCO)CC1 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
    18768
    DVL    		 4 C28 H27 N O8 S InChI=1S/C28H27NO8S/c1-15
    -10-17(12-30)26(19(11-15)
    27-29-20-4-2-3-5-22(20)38
    -27)35-14-16-6-8-18(9-7-1
    6)36-28-25(34)24(33)23(32
    )21(13-31)37-28/h2-12,21,
    23-25,28,31-34H,13-14H2,1
    H3/t21-,23+,24+,25-,28-/m
    1/s1;
    OIAKZSZIDGSPEQ-WRPMCVFTSA-N    		 Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O
    [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O
    )O)C=O; Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4c
    cc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O; Cc1cc
    (C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH
    ](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4; Cc1cc
    (C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4    		 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde
    18769
    DVM    		 1 C21 H39 N5 O8 InChI=1S/C21H39N5O8/c1-9(
    27)26-13-6-12(24)16(33-20
    -15(29)18(25-3)21(2,30)8-
    31-20)14(28)17(13)34-19-1
    1(23)5-4-10(7-22)32-19/h4
    ,11-20,25,28-30H,5-8,22-2
    4H2,1-3H3,(H,26,27)/t11-,
    12-,13+,14-,15-,16+,17-,1
    8-,19-,20-,21+/m1/s1;
    OBNIYNLDNPJJOU-IMHCYBRXSA-N    		 CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N
    )CN)[CH]2O; CN[C@@H]1[C@@H](O)[C@H](OC[C
    @]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C
    @@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O; C
    C(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O
    [C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@
    @H]([C@H]([C@@](CO3)(C)O)NC)O)N; CC(=O)N
    C1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C(
    CO3)(C)O)NC)O)N; C1(OCC(C(C1O)NC)(O)C)OC
    2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N    		 acetylsisomicin;
    N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide
    18770
    DVN
    ZINC000058548740    		 1 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15+/m1
    /s1;
    ICNHOLCERMYLRZ-ZQSHOCFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O[P](O)(O)=O; O=P(O)(O)OC3C(O
    )C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(
    O)OCC4OC(O)C(O)C4O; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H
    ]3O[P](O)(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O
    )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O
    )O)OP(=O)(O)O)N    		 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    18771
    DVO    		 2 C15 H12 N2 O6 InChI=1S/C15H12N2O6/c1-15
    (5-4-10(18)16-14(15)23)17
    -11(19)8-3-2-7(13(21)22)6
    -9(8)12(17)20/h2-3,6H,4-5
    H2,1H3,(H,21,22)(H,16,18,
    23)/t15-/m1/s1;
    VWVJRXADTDRXRW-OAHLLOKOSA-N    		 CC1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(
    =O)O; C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(c
    c3C2=O)C(=O)O; C[C@]1(CCC(=O)NC1=O)N2C(=
    O)c3ccc(cc3C2=O)C(O)=O; C[C]1(CCC(=O)NC1
    =O)N2C(=O)c3ccc(cc3C2=O)C(O)=O; O=C(O)c1
    ccc2C(=O)N(C(=O)c2c1)C1(C)CCC(=O)NC1=O    		 2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    18772
    DVP
    CHEMBL1232399
    DB07689
    ZINC000053683152    		 8 C21 H24 N8 O3 InChI=1S/C21H24N8O3/c1-32
    -20(31)13-6-8-29(9-7-13)1
    9(30)12-2-4-14(5-3-12)24-
    10-15-11-25-18-16(26-15)1
    7(22)27-21(23)28-18/h2-5,
    11,13,24H,6-10H2,1H3,(H4,
    22,23,25,27,28);
    NYNAFINLHQEHKU-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4
    c(n3)c(nc(n4)N)N; COC(=O)C1CCN(CC1)C(=O)
    c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2; O=C(c3
    ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=
    O)OC)CC4    		 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
    1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
    18773
    DVQ
    CHEMBL118235
    ZINC000019363644    		 1 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c11-7-
    5-9-1-2-10(4-3-9)6-8-12/h
    11-12H,1-8H2;
    VARKIGWTYBUWNT-UHFFFAOYSA-N    		 OCCN1CCN(CCO)CC1; C1CN(CCN1CCO)CCO 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
    18774
    DVR
    DB02876
    ZINC000150339198    		 1 C16 H15 N3 O6 S InChI=1S/C16H15N3O6S/c17-
    13(21)5-4-10(9-26(24)25)1
    4(16(22)23)18-15-11(8-20)
    7-12-3-1-2-6-19(12)15/h1-
    8,18,26H,9H2,(H2,17,21)(H
    ,22,23)/b5-4+,14-10-;
    ARSFRLAHCNFFCE-IBXIYJDRSA-N    		 c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N
    )C(=O)O)C=O; O=S(=O)CC(\C=C\C(=O)N)=C(\C
    (=O)O)Nc2c(cc1ccccn12)C=O; NC(=O)\C=C\C(
    C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O
    ; c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC
    (=O)N)/C(=O)O)C=O; NC(=O)C=CC(C[SH](=O)=
    O)=C(Nc1n2ccccc2cc1C=O)C(O)=O    		 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
    18775
    DVS    		 1 C21 H28 N8 O3 S InChI=1S/C21H28N8O3S/c22-
    18-15-19(27-11-26-18)29(1
    2-28-15)20-17(31)16(30)14
    (32-20)10-33-8-4-7-24-21(
    23)25-9-13-5-2-1-3-6-13/h
    1-3,5-6,11-12,14,16-17,20
    ,30-31H,4,7-10H2,(H2,22,2
    6,27)(H3,23,24,25)/t14-,1
    6-,17-,20-/m1/s1;
    LTPOXWXTHQVJKG-WVSUBDOOSA-N    		 [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O)\NCc4ccccc4; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc
    4ccccc4)[C@@H](O)[C@H]3O; N=C(NCc1ccccc1
    )NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)NCc4
    ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CNC(=N)N
    CCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O    		 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
    18776
    DVT    		 13 O28 V10 InChI=1S/28O.10V/q;;;;;;;
    ;;;;;;;8*-1;4*+1;2*+4;10*
    -1;
    WOYKCMUEHQAMTC-UHFFFAOYSA-N    		 [O-][V-]1234O[V-]567([O-])O[V-]89([O-])(
    O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15
    %16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19
    %20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(
    O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12
    )[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%1
    6%18%20%23; [O-][V-]1234O[V-]567(O1891[V
    -]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%
    12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]95
    3([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%
    12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])
    [O-])[O-])[O-])[O-])[O-]    		 DECAVANADATE
    18777
    DVU
    CHEMBL5171419    		 1 C31 H31 Cl N6 O4 InChI=1S/C31H31ClN6O4/c1-
    36-29(22-6-4-21(5-7-22)16
    -33-20-39)27-28(35-36)30(
    40)38(19-34-27)18-31(41)1
    0-12-37(13-11-31)17-24-9-
    8-23(15-25(24)32)26-3-2-1
    4-42-26/h2-9,14-15,19-20,
    41H,10-13,16-18H2,1H3,(H,
    33,39);
    NBSWPCOVWWWQAK-UHFFFAOYSA-N    		 Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)
    c5occc5)C=Nc2c1c6ccc(CNC=O)cc6; Cn1c(c2c
    (n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl
    )c5ccco5)O)c6ccc(cc6)CNC=O    		 ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
    18778
    DVW    		 1 C27 H31 N7 O5 Pt InChI=1S/C14H12N2.C11H15N
    5O5.C2H4.Pt/c1-9-3-5-11-7
    -8-12-6-4-10(2)16-14(12)1
    3(11)15-9;1-15-4-12-2-6(1
    5)5-3-16(14-13-5)10-8(18)
    7(17)9(19)11(20)21-10;1-2
    ;/h3-8H,1-2H3;2-4,7-11,17
    -20H,1H3;1-2H2;;
    OIWCYKKCLNXBBS-UHFFFAOYSA-N    		 Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4c
    cc5ccc6ccc(C)nc6c5n4.C7C[Pt]7; CC1=CC=C2
    C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6
    =CN(C(=C6)c7cn(nn7)[C@@H]8[C@H]([C@H]([C
    @H]([C@H](O8)O)O)O)O)C)C; CC1=CC=C2C=CC3
    =CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6=CN(C
    (=C6)c7cn(nn7)C8C(C(C(C(O8)O)O)O)O)C)C    		 five-coordinate platinum(II) compound
    18779
    DVX    		 1 C33 H25 B Br F7 N4 O5 InChI=1S/C33H25BBrF7N4O5/
    c1-16-13-17(2)45-23(16)14
    -21-8-7-20(46(21)34(45,41
    )42)9-12-26(47)49-15-25(5
    0-24-11-10-22(36)27(28(24
    )37)31(43)48)32-44-29(30(
    35)51-32)18-3-5-19(6-4-18
    )33(38,39)40/h3-8,10-11,1
    3-14,25H,9,12,15H2,1-2H3,
    (H2,43,48)/t25-/m1/s1;
    CPCLCQBWXYQYAV-RUZDIDTESA-N    		 [B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)B
    r)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N
    )F)C=C6[N+]1=C(C=C6C)C)(F)F; CC1=CC(=[N+
    ]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C
    (N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)
    F)n3[B-]2(F)F)C; [B-]1(n2c(ccc2CCC(=O)OC
    C(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc
    (c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
    ; CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](O
    c4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(
    cc6)C(F)(F)F)n3[B-]2(F)F)C    		 [(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
    18780
    DVY    		 1 C21 H18 N8 O5 S InChI=1S/C21H18N8O5S/c22-
    19-27-20(25-14-5-7-16(8-6
    -14)35(23,33)34)28-29(19)
    21(32)26-15-3-1-12(2-4-15
    )13-9-10-24-17(11-13)18(3
    0)31/h1-11H,(H,26,32)(H,3
    0,31)(H2,23,33,34)(H3,22,
    25,27,28);
    HJIMKTSYKCAAPM-UHFFFAOYSA-N    		 c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n
    3)Nc4ccc(cc4)S(=O)(=O)N)N; O=C(Nc1ccc(cc
    1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(
    =O)=O)nc1N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=
    O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O    		 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid
    18781
    DVZ    		 1 C12 H15 N8 O5 S InChI=1S/C12H14N8O5S/c13-
    9-6-10(16-3-15-9)20(12(18
    -6)26-2-5(21)22)11-8(24)7
    (23)4(25-11)1-17-19-14/h3
    -4,7-8,11,14,23-24H,1-2H2
    ,(H2-,13,15,16,21,22)/p+1
    /t4-,7-,8-,11-/m1/s1;
    RRIQOKBBNNBIPL-TZQXKBMNSA-O    		 c1nc(c2c(n1)n(c(n2)SCC(=O)O)C3C(C(C(O3)C
    N=[N+]=N)O)O)N; Nc1ncnc2n([C@@H]3O[C@H](
    CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(O)=O)nc
    12; Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](
    O)[CH]3O)c(SCC(O)=O)nc12; c1nc(c2c(n1)n(
    c(n2)SCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](
    O3)CN=[N+]=N)O)O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
    18782
    DW0
    CHEMBL1738791
    ZINC000009975012    		 15 C17 H20 N8 O4 InChI=1S/C17H20N8O4/c1-20
    -8-18-12-10(20)14(26)24(1
    6(28)22(12)3)6-5-7-25-15(
    27)11-13(19-9-21(11)2)23(
    4)17(25)29/h8-9H,5-7H2,1-
    4H3;
    KEPIKAFUZRKZMT-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(n
    cn4C)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3C(
    =O)N(C)c4ncn(C)c4C3=O)C(=O)c12; O=C2c1n(
    cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)
    C)C)C    		 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
    BISDIONIN C;
    1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E
    18783
    DW1    		 3 C23 H13 N3 O4 Ru InChI=1S/C17H9N3O3.C5H5.C
    O.Ru/c21-7-3-4-10-9(6-7)1
    1-13-12(16(22)20-17(13)23
    )8-2-1-5-18-14(8)15(11)19
    -10;1-2-4-5-3-1;1-2;/h1-6
    H,(H3,18,19,20,21,22,23);
    1-5H;;/q;;;+1/p-1;
    KERGYDCAYYYADM-UHFFFAOYSA-M    		 C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=
    CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O; OC1=CC2
    =C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O
    )NC6=O)N=C2C=C1.[C-]#[O+]    		 Ruthenium pyridocarbazole
    18784
    DW2    		 2 C23 H13 N3 O4 Ru InChI=1S/C17H9N3O3.C5H5.C
    O.Ru/c21-7-3-4-10-9(6-7)1
    1-13-12(16(22)20-17(13)23
    )8-2-1-5-18-14(8)15(11)19
    -10;1-2-4-5-3-1;1-2;/h1-6
    H,(H3,18,19,20,21,22,23);
    1-5H;;/q;;;+1/p-1;
    KERGYDCAYYYADM-UHFFFAOYSA-M    		 c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=
    CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=
    O)NC4=O; Oc1ccc2n([Ru]C3C=CC=C3)c4c5nccc
    c5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]    		 RU-PYRIDOCARBAZOLE-2
    18785
    DW3
    CHEMBL3884509
    ZINC000008215746    		 8 C2 H4 O2 InChI=1S/C2H4O2/c3-1-2-4/
    h1,4H,2H2;
    WGCNASOHLSPBMP-UHFFFAOYSA-N    		 C(C=O)O; OCC=O 2-oxidanylethanal
    18786
    DW4    		 1 C29 H41 N7 O6 InChI=1S/C29H41N7O6/c37-1
    8-22-11-12-26(38)30-13-14
    -36-17-23(34-35-36)16-25(
    33-29(41)42-19-21-9-5-2-6
    -10-21)28(40)32-24(27(39)
    31-22)15-20-7-3-1-4-8-20/
    h2,5-6,9-10,17,20,22,24-2
    5,37H,1,3-4,7-8,11-16,18-
    19H2,(H,30,38)(H,31,39)(H
    ,32,40)(H,33,41)/t22-,24-
    ,25-/m0/s1;
    QPOBCHAUHXOWOC-HVCNVCAESA-N    		 c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CC
    C(NC(=O)C(NC2=O)CC4CCCCC4)CO; c1ccc(cc1)
    COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](
    NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@@H
    ]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3
    )C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2; C(O
    Cc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3c
    c(C2)nn3)=O)CO)=O)CC4CCCCC4; OC[CH]1CCC(
    =O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N
    [CH](CC4CCCCC4)C(=O)N1)nn2    		 benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
    18787
    DW5    		 1 C17 H15 N2 Pt InChI=1S/C14H12N2.C2H4.CH
    3.Pt/c1-9-3-5-11-7-8-12-6
    -4-10(2)16-14(12)13(11)15
    -9;1-2;;/h3-8H,1-2H3;1-2H
    2;1H3;;
    YTGODKYHPOIPHE-UHFFFAOYSA-N    		 CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45
    ([C][C]5)C)C; CC.C[Pt].Cc1ccc2ccc3ccc(C)
    nc3c2n1    		 five-coordinate platinum(II) compound
    18788
    DW7    		 2 C30 H43 N7 O6 InChI=1S/C30H43N7O6/c38-1
    9-23-12-13-27(39)31-14-7-
    15-37-18-24(35-36-37)17-2
    6(34-30(42)43-20-22-10-5-
    2-6-11-22)29(41)33-25(28(
    40)32-23)16-21-8-3-1-4-9-
    21/h2,5-6,10-11,18,21,23,
    25-26,38H,1,3-4,7-9,12-17
    ,19-20H2,(H,31,39)(H,32,4
    0)(H,33,41)(H,34,42)/t23-
    ,25-,26-/m0/s1;
    DATPOADEZAYIPB-RNXOBYDBSA-N    		 C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C
    (NC2=O)CC3CCCCC3)=O)CO)=O)nn4; c1ccc(cc1
    )COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H
    ](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@
    @H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccc
    cc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2;
    c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=O)C
    CC(NC(=O)C(NC2=O)CC4CCCCC4)CO; OC[CH]1CC
    C(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=
    O)N[CH](CC4CCCCC4)C(=O)N1)nn2    		 benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
    18789
    DW8    		 2 C27 H38 N3 O10 P InChI=1S/C27H38N3O10P/c1-
    2-11-28-25(31)10-13-37-15
    -17-39-18-16-38-14-12-29-
    27(33)21-6-5-7-22(19-21)3
    0-26(32)20-40-23-8-3-4-9-
    24(23)41(34,35)36/h3-9,19
    H,2,10-18,20H2,1H3,(H,28,
    31)(H,29,33)(H,30,32)(H2,
    34,35,36);
    QCXIKJJTWQFXSS-UHFFFAOYSA-N    		 CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)C
    Oc2ccccc2[P](O)(O)=O)c1; CCCNC(=O)CCOCCO
    CCOCCNC(=O)c1cccc(c1)NC(=O)COc2ccccc2P(=
    O)(O)O    		 [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    18790
    DW9    		 1 C14 H10 N4 O2 S4 InChI=1S/C14H10N4O2S4/c15
    -13-17-11-7(19)1-5(3-9(11
    )21-13)23-24-6-2-8(20)12-
    10(4-6)22-14(16)18-12/h1-
    4,19-20H,(H2,15,17)(H2,16
    ,18);
    XDXRDEHCMLKIGN-UHFFFAOYSA-N    		 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4
    )N)O; Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(
    O)c2n1    		 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
    18791
    DWA
    ZINC000095573261    		 1 C21 H18 F N3 O2 InChI=1S/C21H18FN3O2/c1-2
    6-17-9-7-15(8-10-17)21(13
    -27-20(23)25-21)16-5-2-4-
    14(12-16)18-6-3-11-24-19(
    18)22/h2-12H,13H2,1H3,(H2
    ,23,25)/t21-/m1/s1;
    WCJQDRXUNINKDD-OAQYLSRUSA-N    		 COc1ccc(cc1)C2(COC(=N2)N)c3cccc(c3)c4ccc
    nc4F; Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3
    ccc(OC)cc3; COc1ccc(cc1)[C]2(COC(=N2)N)c
    3cccc(c3)c4cccnc4F; COc1ccc(cc1)[C@]2(CO
    C(=N2)N)c3cccc(c3)c4cccnc4F    		 (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
    18792
    DWB
    ZINC000095573358    		 1 C22 H16 Cl F N2 O3 InChI=1S/C22H16ClFN2O3/c1
    -27-14-4-7-20-17(10-14)22
    (11-28-21(25)26-22)16-8-1
    2(2-6-19(16)29-20)15-9-13
    (23)3-5-18(15)24/h2-10H,1
    1H2,1H3,(H2,25,26)/t22-/m
    0/s1;
    WIRKEQRUHLXVOQ-QFIPXVFZSA-N    		 COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5
    cc(ccc5F)Cl; COc1ccc2Oc3ccc(cc3[C]4(COC(
    =N4)N)c2c1)c5cc(Cl)ccc5F; COc1ccc2c(c1)[
    C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
    ; COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c
    1)c5cc(Cl)ccc5F; Clc1cc(c(F)cc1)c5ccc4Oc
    2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5    		 (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
    18793
    DWC    		 1 C23 H9 N3 O4 Os InChI=1S/C17H9N3O3.C5H.CO
    .Os/c21-7-3-4-10-9(6-7)11
    -13-12(16(22)20-17(13)23)
    8-2-1-5-18-14(8)15(11)19-
    10;1-2-4-5-3-1;1-2;/h1-6H
    ,(H3,18,19,20,21,22,23);1
    H;;/q;;+1;+2/p-1;
    PAWFNOQPRXIUSH-UHFFFAOYSA-M    		 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67
    891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O; O
    c1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC(
    =O)c6c(c2c1)c3c45.C7C=CC=C7    		 PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
    18794
    DWD
    CHEMBL2177343
    ZINC000095571641    		 1 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-14
    (2)11-28-17-4-6-21-19(8-1
    7)23(12-29-22(24)27-23)18
    -7-15(3-5-20(18)30-21)16-
    9-25-13-26-10-16/h3-10,13
    -14H,11-12H2,1-2H3,(H2,24
    ,27)/t23-/m0/s1;
    JWSHQJYDXNPIKG-QHCPKHFHSA-N    		 O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc
    (OCC(C)C)c5; CC(C)COc1ccc2Oc3ccc(cc3[C]4
    (COC(=N4)N)c2c1)c5cncnc5; CC(C)COc1ccc2O
    c3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5;
    CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(
    ccc4O2)c5cncnc5; CC(C)COc1ccc2c(c1)C3(CO
    C(=N3)N)c4cc(ccc4O2)c5cncnc5    		 (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
    18795
    DWE    		 2 C50 H66 N6 O20 P2 InChI=1S/C50H66N6O20P2/c5
    7-45(16-22-69-26-30-73-32
    -28-71-24-20-53-49(61)37-
    12-14-39(15-13-37)55-47(5
    9)35-75-41-8-1-3-10-43(41
    )77(63,64)65)51-18-19-52-
    46(58)17-23-70-27-31-74-3
    3-29-72-25-21-54-50(62)38
    -6-5-7-40(34-38)56-48(60)
    36-76-42-9-2-4-11-44(42)7
    8(66,67)68/h1-15,34H,16-3
    3,35-36H2,(H,51,57)(H,52,
    58)(H,53,61)(H,54,62)(H,5
    5,59)(H,56,60)(H2,63,64,6
    5)(H2,66,67,68);
    IJJNCSHPFORWPU-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCC
    OCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3c
    ccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O
    )O; O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2
    )C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCC
    OCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O
    )=O)c3    		 [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    18796
    DWF
    CHEMBL3287310
    ZINC000169349440    		 1 C29 H25 F2 N5 O5 S InChI=1S/C29H25F2N5O5S/c1
    -42(39,40)17-18-3-2-4-21(
    15-18)35-28-32-14-11-25(3
    6-28)41-24-10-9-22(16-23(
    24)31)34-27(38)29(12-13-2
    9)26(37)33-20-7-5-19(30)6
    -8-20/h2-11,14-16H,12-13,
    17H2,1H3,(H,33,37)(H,34,3
    8)(H,32,35,36);
    SEERCQIVLBZZJL-UHFFFAOYSA-N    		 CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(c
    c3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F; Fc1c
    cc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)N
    c3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5; C[S](=
    O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC
    4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1    		 N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    18797
    DWG
    CHEMBL4551778    		 3 C26 H24 N4 O InChI=1S/C26H24N4O/c1-17-
    22-13-12-18-16-28-25(29-2
    1-10-6-3-7-11-21)30-24(18
    )26(22,14-19(15-27)23(17)
    31)20-8-4-2-5-9-20/h2-11,
    16-17,19,22H,12-14H2,1H3,
    (H,28,29,30)/t17-,19?,22-
    ,26+/m0/s1;
    ZJPWPENZDAACRJ-BXZAVOJSSA-N    		 C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C
    #N)c4ccccc4)Nc5ccccc5; CC1C2CCc3cnc(nc3C
    2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5; C[C@H]
    1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@
    H](C#N)C1=O)c5ccccc5; C[CH]1[CH]2CCc3cnc
    (Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc
    c5; C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2
    ccccc2)n3)CCC5C4C    		 (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
    18798
    DWH
    CHEMBL1738792
    ZINC000066166103    		 1 C12 H13 Cl N6 O4 S InChI=1S/C12H13ClN6O4S/c1
    -23-9(20)6-15-11-17-10(13
    )18-12(19-11)16-7-2-4-8(5
    -3-7)24(14,21)22/h2-5H,6H
    2,1H3,(H2,14,21,22)(H2,15
    ,16,17,18,19);
    UKXSOQVHRHLCDQ-UHFFFAOYSA-N    		 Clc1nc(nc(n1)NCC(=O)OC)Nc2ccc(cc2)S(=O)(
    =O)N; COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2)
    S(=O)(=O)N; COC(=O)CNc1nc(Cl)nc(Nc2ccc(c
    c2)[S](N)(=O)=O)n1    		 methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate
    18799
    DWI    		 1 C34 H33 F3 N6 O3 InChI=1S/C34H33F3N6O3/c1-
    3-23-26(36)9-8-21-6-4-7-2
    4(27(21)23)29-28(37)30-25
    (17-38-29)31(41-12-14-42(
    15-13-41)32(45)20(2)44)40
    -33(39-30)46-19-34-10-5-1
    1-43(34)18-22(35)16-34/h1
    ,4,6-9,17,20,22,44H,5,10-
    16,18-19H2,2H3/t20-,22+,3
    4-/m0/s1;
    VPFUYDRNOJBTSE-FPLUXXOGSA-N    		 C[C@@H](C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2
    )OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cccc7c6c
    (c(cc7)F)C#C)O; CC(C(=O)N1CCN(CC1)c2c3cn
    c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cccc7c
    6c(c(cc7)F)C#C)O; C[C@H](O)C(=O)N1CCN(CC
    1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)
    c(ncc25)c6cccc7ccc(F)c(C#C)c67; C[CH](O)
    C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)
    C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67    		 (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one
    18800
    DWJ    		 1 C26 H23 N3 O2 InChI=1S/C26H23N3O2/c1-17
    -22-13-12-19-16-29(25(31)
    18-8-4-2-5-9-18)28-24(19)
    26(22,14-20(15-27)23(17)3
    0)21-10-6-3-7-11-21/h2-11
    ,16-17,20,22H,12-14H2,1H3
    /t17-,20-,22-,26+/m0/s1;
    NFNOOTFITPQOPV-OVTRCYTESA-N    		 CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C
    (=O)c5ccccc5; C[C@H]1[C@@H]2CCc3cn(nc3[C
    @]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5cccc
    c5; C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H
    ](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5; C[CH]
    1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4cc
    ccc4)C(=O)c5ccccc5; C1(C(=O)C(C3C(C1)(c2
    ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N    		 (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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