Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    22801
    HSS
    CHEMBL412891
    ZINC000029486835    		 4 C16 H21 N9 O7 S InChI=1S/C16H21N9O7S/c17-
    8(1-7-2-19-4-20-7)15(28)2
    4-33(29,30)31-3-9-11(26)1
    2(27)16(32-9)25-6-23-10-1
    3(18)21-5-22-14(10)25/h2,
    4-6,8-9,11-12,16,26-27H,1
    ,3,17H2,(H,19,20)(H,24,28
    )(H2,18,21,22)/t8-,9+,11+
    ,12+,16+/m0/s1;
    WRXPXUSZYDNAQP-LEJQEAHTSA-N    		 N[C@@H](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; c1c([nH]cn1)C[C@@H](C(=O)NS(=O)(=
    O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c
    3ncnc4N)O)O)N; c1c([nH]cn1)CC(C(=O)NS(=O
    )(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N;
    N[CH](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[CH
    ]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34;
    O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)Cc4cncn4    		 5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE;
    5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE
    22802
    HST
    DB04374    		 1 C14 H25 N3 O2 S InChI=1S/C14H25N3O2S/c1-3
    -5-7-9-11(10-8-6-4-2)20-1
    3-12(14(18)19)15-17-16-13
    /h11H,3-10H2,1-2H3,(H,18,
    19)(H,15,16,17);
    GROSWUGUHPUYIU-UHFFFAOYSA-N    		 CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O; O=C(O)
    c1nnnc1SC(CCCCC)CCCCC; CCCCCC(CCCCC)Sc1[
    nH]nnc1C(O)=O    		 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
    22803
    HSU    		 0 C5 H10 O5 InChI=1/C5H10O5/c6-1-2-3(
    7)4(8)5(9)10-2/h2-9H,1H2/
    t2-,3-,4-,5-/m1/s1;
    HMFHBZSHGGEWLO-TXICZTDVBF    		 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O; C(C1
    C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O)
    [CH]1O; C([C@@H]1[C@H]([C@H]([C@@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-ribofuranose
    22804
    HSV    		 0 C6 H10 N3 O InChI=1S/C6H9N3O/c7-5(3-1
    0)1-6-2-8-4-9-6/h2-5H,1,7
    H2,(H,8,9)/p+1/t5-/m0/s1;
    VYOIELONWKIZJS-YFKPBYRVSA-O    		 c1c([nH+]c[nH]1)CC(C=O)N; N[C@@H](Cc1c[n
    H]c[nH+]1)C=O; NC(C=O)Cc1[nH+]cnc1; c1c(
    [nH+]c[nH]1)C[C@@H](C=O)N; N[CH](Cc1c[nH
    ]c[nH+]1)C=O    		 L-histidinal
    22805
    HSW
    CHEMBL195540
    ZINC000253637908    		 1 H4 N2 O3 S InChI=1S/H4N2O3S/c1-6(4,5
    )2-3/h2-3H,(H2,1,4,5);
    FZTCJYJKHSXPEX-UHFFFAOYSA-N    		 O=S(=O)(N)NO; N[S](=O)(=O)NO; NS(=O)(=O)
    NO    		 N-hydroxysulfamide
    22806
    HSX
    CHEMBL605020
    ZINC000004096190    		 83 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-2(
    1-12-14(9,10)11)13-5(8)4(
    3)7/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4-,5+/m1/s1;
    KTVPXOYAKDPRHY-AIHAYLRMSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O;
    C(C1C(C(C(O1)O)O)O)OP(=O)(O)O; C([C@@H]
    1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O;
    O=P(O)(O)OCC1OC(O)C(O)C1O; O[C@H]1O[C@H]
    (CO[P](O)(O)=O)[C@@H](O)[C@H]1O    		 5-O-phosphono-alpha-D-ribofuranose;
    5-O-phosphono-alpha-D-ribose;
    5-O-phosphono-D-ribose;
    5-O-phosphono-ribose
    22807
    HSY
    ZINC000003581409    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5+/m0/s1;
    SRBFZHDQGSBBOR-SKNVOMKLSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; C1[C@@H]([C@H]([C@@H]([C@@H]
    (O1)O)O)O)O; O[C@H]1CO[C@@H](O)[C@@H](O)
    [C@@H]1O; OC1C(O)COC(O)C1O    		 alpha-L-xylopyranose;
    alpha-L-xylose;
    L-xylose;
    xylose
    22808
    HSZ    		 0 C5 H10 O5 InChI=1/C5H10O5/c6-2-1-10
    -5(9)4(8)3(2)7/h2-9H,1H2/
    t2-,3+,4-,5-/m1/s1;
    SRBFZHDQGSBBOR-KKQCNMDGBB    		 C1C(C(C(C(O1)O)O)O)O; O[C@@H]1CO[C@@H](O
    )[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH](O)
    [CH]1O; OC1C(O)COC(O)C1O    		 beta-D-xylopyranose
    22809
    HT
    CHEMBL301735
    ZINC000000642589    		 0 C25 H24 N6 O InChI=1S/C25H24N6O/c1-30-
    10-12-31(13-11-30)18-5-9-
    21-23(15-18)29-25(27-21)1
    7-4-8-20-22(14-17)28-24(2
    6-20)16-2-6-19(32)7-3-16/
    h2-9,14-15,32H,10-13H2,1H
    3,(H,26,28)(H,27,29);
    INAAIJLSXJJHOZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c
    4)[nH]c(n5)c6ccc(cc6)O; CN1CCN(CC1)c2ccc
    3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)c
    c6; Oc1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(c
    c4n5)N6CCN(C)CC6    		 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE;
    HOECHST 33258
    22810
    HT0    		 0 C10 H9 N O5 InChI=1S/C10H9NO5/c12-6-3
    -1-5(2-4-6)8-7(9(13)14)11
    -10(15)16-8/h1-4,7-8,12H,
    (H,11,15)(H,13,14)/t7-,8-
    /m1/s1;
    KNMHHKNPRPEAIG-HTQZYQBOSA-N    		 OC(=O)[CH]1NC(=O)O[CH]1c2ccc(O)cc2; OC(=
    O)[C@@H]1NC(=O)O[C@@H]1c2ccc(O)cc2; c1cc
    (ccc1C2C(NC(=O)O2)C(=O)O)O; O=C(O)C1NC(=
    O)OC1c1ccc(O)cc1; c1cc(ccc1[C@@H]2[C@@H]
    (NC(=O)O2)C(=O)O)O    		 (4R,5R)-5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylic acid
    22811
    HT1
    CHEMBL343002
    ZINC000002047214    		 8 C27 H28 N6 O InChI=1S/C27H28N6O/c1-3-3
    4-21-8-4-18(5-9-21)26-28-
    22-10-6-19(16-24(22)30-26
    )27-29-23-11-7-20(17-25(2
    3)31-27)33-14-12-32(2)13-
    15-33/h4-11,16-17H,3,12-1
    5H2,1-2H3,(H,28,30)(H,29,
    31);
    PRDFBSVERLRRMY-UHFFFAOYSA-N    		 O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n
    5)N6CCN(C)CC6)CC; CCOc1ccc(cc1)c2[nH]c3c
    c(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C;
    CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5c
    c(ccc5n4)N6CCN(C)CC6    		 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE;
    HOECHST 33342
    22812
    HT2
    ZINC000005974176    		 0 C22 H18 N8 InChI=1S/C22H18N8/c23-19(
    24)11-1-3-12(4-2-11)21-27
    -16-8-6-14(10-18(16)29-21
    )22-28-15-7-5-13(20(25)26
    )9-17(15)30-22/h1-10H,(H3
    ,23,24)(H3,25,26)(H,27,29
    )(H,28,30);
    YEJMAZMIHIFTFO-UHFFFAOYSA-N    		 c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(cc
    c5n4)C(=N)N)C(=N)N; [N@H]=C(N)c1ccc(cc1)
    c5nc4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4n5
    ; NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[n
    H]c5cc(ccc5n4)C(N)=N    		 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE;
    BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258
    22813
    HT3
    ZINC000004261945    		 0 C7 H16 O3 InChI=1S/C7H16O3/c1-2-3-4
    -6(9)7(10)5-8/h6-10H,2-5H
    2,1H3/t6-,7+/m0/s1;
    HXYCHJFUBNTKQR-NKWVEPMBSA-N    		 CCCC[C@H](O)[C@H](O)CO; CCCC[C@@H]([C@@H
    ](CO)O)O; CCCC[CH](O)[CH](O)CO; OC(CCCC)
    C(O)CO; CCCCC(C(CO)O)O    		 (2R,3S)-heptane-1,2,3-triol
    22814
    HT4
    ZINC000039205399    		 1 C7 H8 O S InChI=1S/C7H8OS/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    GWMWXFGQYATKBA-UHFFFAOYSA-N    		 Oc1ccc(cc1S)C; Cc1ccc(O)c(S)c1; Cc1ccc(c
    (c1)S)O    		 4-methyl-2-sulfanylphenol
    22815
    HT5
    CHEMBL4527540    		 8 C14 H25 N O2 S InChI=1S/C14H25NO2S/c1-2-
    3-4-5-6-7-8-9-13(16)15-12
    -10-11-18-14(12)17/h12H,2
    -11H2,1H3,(H,15,16)/t12-/
    m0/s1;
    PZUMIWRJDZWNPN-LBPRGKRZSA-N    		 CCCCCCCCCC(=O)N[CH]1CCSC1=O; O=C(NC1C(O)
    =[S+]CC1)CCCCCCCCC; CCCCCCCCCC(=O)N[C@H]
    1CCSC1=O; CCCCCCCCCC(=O)NC1CCSC1=O    		 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
    22816
    HT6
    CHEMBL5288127    		 15 C18 H29 N5 O S InChI=1S/C18H29N5OS/c1-2-
    3-4-5-6-25-11-14-9-23(10-
    15(14)24)8-13-7-20-17-16(
    13)21-12-22-18(17)19/h7,1
    2,14-15,20,24H,2-6,8-11H2
    ,1H3,(H2,19,21,22)/t14-,1
    5+/m1/s1;
    HXJWTLYUDABXFG-CABCVRRESA-N    		 OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N; CCC
    CCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc2
    3; CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3
    c2ncnc3N; CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2
    ncnc3N; CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[
    nH]c3c(N)ncnc23    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol;
    Hexylthio-DADMe-Immucillin-A
    22817
    HT7
    CHEMBL550644
    ZINC000004240327    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c13-9
    (6-12(15)16)5-8-7-14-11-4
    -2-1-3-10(8)11/h1-4,7,9,1
    4H,5-6,13H2,(H,15,16)/t9-
    /m0/s1;
    DUVVFMLAHWNDJD-VIFPVBQESA-N    		 c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N; N[C@H]
    (CC(O)=O)Cc1c[nH]c2ccccc12; N[CH](CC(O)=
    O)Cc1c[nH]c2ccccc12; O=C(O)CC(N)Cc2c1ccc
    cc1nc2; c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=
    O)O)N    		 (3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID;
    BETA-HOMOTRYPTOPHAN
    22818
    HT8
    CHEMBL4514774    		 2 C18 H18 N2 O6 InChI=1S/C18H18N2O6/c21-8
    -12-13(22)14(23)15(24)18(
    26-12)17(25)19-16(20-18)1
    1-6-5-9-3-1-2-4-10(9)7-11
    /h1-7,12-15,21-24H,8H2,(H
    ,19,20,25)/t12-,13-,14+,1
    5-,18+/m1/s1;
    QSYAFZZRALZDHF-NSIVTLKISA-N    		 c1ccc2cc(ccc2c1)C3=NC4(C(C(C(C(O4)CO)O)O
    )O)C(=O)N3; c1ccc2cc(ccc2c1)C3=N[C@]4([C
    @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O
    )N3; OC[CH]1O[C]2(N=C(NC2=O)c3ccc4ccccc4
    c3)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@]2
    (N=C(NC2=O)c3ccc4ccccc4c3)[C@H](O)[C@@H]
    (O)[C@@H]1O    		 (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
    22819
    HT9    		 7 C36 H38 N4 O8 InChI=1S/C36H38N4O8/c1-17
    -21(5-9-33(41)42)29-14-27
    -19(3)22(6-10-34(43)44)30
    (39-27)15-28-20(4)24(8-12
    -36(47)48)32(40-28)16-31-
    23(7-11-35(45)46)18(2)26(
    38-31)13-25(17)37-29/h13-
    16,38,40H,5-12H2,1-4H3,(H
    ,41,42)(H,43,44)(H,45,46)
    (H,47,48)/b25-13-,26-13-,
    27-14-,28-15-,29-14-,30-1
    5-,31-16-,32-16-;
    XNBNKCLBGTWWSD-UJJXFSCMSA-N    		 Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH
    ]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CC
    C(O)=O)c3C; Cc1c2cc3nc(cc4nc(cc5c(c(c([n
    H]5)cc(c1CCC(=O)O)[nH]2)CCC(=O)O)C)C(=C4
    C)CCC(=O)O)C(=C3C)CCC(=O)O; Cc1c2cc3nc(c
    c4n/c(c\c5c(c(c([nH]5)/cc(/c1CCC(=O)O)\[
    nH]2)CCC(=O)O)C)/C(=C4C)CCC(=O)O)C(=C3C)
    CCC(=O)O    		 coproporphyrin III
    22820
    HTA
    CHEMBL45483
    DB07926    		 1 C19 H29 N3 O5 InChI=1S/C19H29N3O5/c1-12
    (2)9-14(11-17(23)22-26)18
    (24)21-16(19(25)20-3)10-1
    3-5-7-15(27-4)8-6-13/h5-8
    ,12,14,16,26H,9-11H2,1-4H
    3,(H,20,25)(H,21,24)(H,22
    ,23)/t14-,16+/m1/s1;
    QYZPDCGWIJYZMN-ZBFHGGJFSA-N    		 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc
    (cc1)OC)C(=O)NC; O=C(NO)CC(C(=O)NC(C(=O)
    NC)Cc1ccc(OC)cc1)CC(C)C; CC(C)CC(CC(=O)N
    O)C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC; CNC(=O)
    [CH](Cc1ccc(OC)cc1)NC(=O)[CH](CC(C)C)CC(
    =O)NO; CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)
    [C@H](CC(C)C)CC(=O)NO    		 N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE
    22821
    HTB
    CHEMBL3752467
    ZINC000263620703    		 1 C29 H35 N3 O InChI=1S/C29H35N3O/c1(2-1
    0-18-30-21-23-20-22-12-4-
    9-17-28(22)33-23)3-11-19-
    31-29-24-13-5-7-15-26(24)
    32-27-16-8-6-14-25(27)29/
    h4-5,7,9,12-13,15,17,20,3
    0H,1-3,6,8,10-11,14,16,18
    -19,21H2,(H,31,32);
    LJASCSHXLYLOCF-UHFFFAOYSA-N    		 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNCc5oc4c
    cccc4c5; c1ccc2c(c1)cc(o2)CNCCCCCCCNc3c4
    ccccc4nc5c3CCCC5; C(CCCNCc1oc2ccccc2c1)C
    CCNc3c4CCCCc4nc5ccccc35    		 N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
    22822
    HTC
    CHEMBL1222313
    DB07927
    ZINC000003881294    		 2 C12 H9 N O7 S2 InChI=1S/C12H9NO7S2/c14-8
    -5-6(11(15)16)1-2-7(8)13-
    22(19,20)9-3-4-21-10(9)12
    (17)18/h1-5,13-14H,(H,15,
    16)(H,17,18);
    RDPXXOOKKRIKFN-UHFFFAOYSA-N    		 OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)
    =O; O=C(O)c1sccc1S(=O)(=O)Nc2ccc(C(=O)O)
    cc2O; c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccs
    c2C(=O)O    		 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID
    22823
    HTD
    ZINC000103545320    		 1 C12 H18 N4 O7 P2 S InChI=1S/C12H18N4O7P2S/c1
    -7-10(3-4-22-25(20,21)23-
    24(17,18)19)26-12-15-11-9
    (6-16(7)12)5-13-8(2)14-11
    /h5,12H,3-4,6H2,1-2H3,(H,
    20,21)(H,13,14,15)(H2,17,
    18,19)/t12-/m1/s1;
    YMICAUCZSWITQD-GFCCVEGCSA-N    		 Cc1ncc2CN3[CH](Nc2n1)SC(=C3C)CCO[P](O)(=
    O)O[P](O)(O)=O; Cc1ncc2CN3[C@@H](Nc2n1)S
    C(=C3C)CCO[P](O)(=O)O[P](O)(O)=O; Cc1ncc
    2c(n1)N[C@@H]3[N@@](C2)C(=C(S3)CCO[P@](=
    O)(O)OP(=O)(O)O)C; Cc1ncc2c(n1)NC3N(C2)C
    (=C(S3)CCOP(=O)(O)OP(=O)(O)O)C; O=P(O)(O
    )OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C    		 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate
    22824
    HTE
    CHEMBL4514550    		 1 C14 H16 N2 O6 InChI=1S/C14H16N2O6/c17-6
    -8-9(18)10(19)11(20)14(22
    -8)13(21)15-12(16-14)7-4-
    2-1-3-5-7/h1-5,8-11,17-20
    H,6H2,(H,15,16,21)/t8-,9-
    ,10+,11-,14+/m1/s1;
    BCSCGCOVRJYILO-QEGBUVANSA-N    		 c1ccc(cc1)C2=NC3(C(C(C(C(O3)CO)O)O)O)C(=
    O)N2; OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccccc3
    )[C@H](O)[C@@H](O)[C@@H]1O; c1ccc(cc1)C2
    =N[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)
    O)O)O)C(=O)N2; OC[CH]1O[C]2(N=C(NC2=O)c3
    ccccc3)[CH](O)[CH](O)[CH]1O    		 (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
    22825
    HTF
    CHEMBL259352
    DB07928
    ZINC000043617550    		 2 C12 H21 N O3 InChI=1S/C12H21NO3/c1-2-3
    -4-5-6-7-11(14)13-10-8-9-
    16-12(10)15/h10H,2-9H2,1H
    3,(H,13,14)/t10-/m0/s1;
    JKEJEOJPJVRHMQ-JTQLQIEISA-N    		 CCCCCCCC(=O)N[C@H]1CCOC1=O; O=C1OCCC1NC(
    =O)CCCCCCC; CCCCCCCC(=O)NC1CCOC1=O; CCCC
    CCCC(=O)N[CH]1CCOC1=O    		 N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE;
    N-OCTANOYL-L-HOMOSERINE LACTONE
    22826
    HTG
    DB04450
    ZINC000016052385    		 0 C13 H26 O5 S InChI=1S/C13H26O5S/c1-2-3
    -4-5-6-7-19-13-12(17)11(1
    6)10(15)9(8-14)18-13/h9-1
    7H,2-8H2,1H3/t9-,10-,11+,
    12-,13+/m1/s1;
    HPEGNLMTTNTJSP-LBELIVKGSA-N    		 CCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C
    @H](O)[C@H]1O; S(CCCCCCC)C1OC(C(O)C(O)C1
    O)CO; CCCCCCCSC1C(C(C(C(O1)CO)O)O)O; CCC
    CCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)
    CO)O)O)O    		 heptyl 1-thio-beta-D-glucopyranoside;
    HEPTYL 1-THIOHEXOPYRANOSIDE;
    heptyl 1-thio-beta-D-glucoside;
    heptyl 1-thio-D-glucoside;
    heptyl 1-thio-glucoside
    22827
    HTH
    ZINC000004261947    		 0 C7 H16 O3 InChI=1S/C7H16O3/c1-2-3-4
    -6(9)7(10)5-8/h6-10H,2-5H
    2,1H3/t6-,7+/m1/s1;
    HXYCHJFUBNTKQR-RQJHMYQMSA-N    		 CCCC[C@H]([C@H](CO)O)O; CCCC[C@@H](O)[C@
    @H](O)CO; CCCC[CH](O)[CH](O)CO; CCCCC(C(
    CO)O)O    		 (2S,3R)-heptane-1,2,3-triol;
    heptane-1,2,3-triol
    22828
    HTI
    DB03502
    ZINC000058632347    		 0 C7 H14 N2 O5 S InChI=1S/C7H14N2O5S/c8-3(
    6(11)12)1-5(10)15-2-4(9)7
    (13)14/h3-5,10H,1-2,8-9H2
    ,(H,11,12)(H,13,14)/t3-,4
    -,5+/m0/s1;
    ZGWOKDWPXPPFGS-VAYJURFESA-N    		 C([C@@H](C(=O)O)N)[C@H](O)SC[C@@H](C(=O)
    O)N; N[CH](CS[CH](O)C[CH](N)C(O)=O)C(O)=
    O; N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C(
    O)=O; C(C(C(=O)O)N)C(O)SCC(C(=O)O)N; O=C
    (O)C(N)CSC(O)CC(C(=O)O)N    		 (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE
    22829
    HTJ
    CHEMBL1233436
    ZINC000003888894    		 2 C19 H14 N4 O2 InChI=1S/C19H14N4O2/c24-1
    9(25)15-10-17(14-4-2-1-3-
    5-14)22-18-16(15)11-21-23
    (18)12-13-6-8-20-9-7-13/h
    1-11H,12H2,(H,24,25);
    KCTGBSZXRNRGOD-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O
    )O; OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4cc
    ccc4; O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4cc
    ccc4    		 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    22830
    HTK
    ZINC000103545339    		 2 C14 H16 O4 InChI=1S/C14H16O4/c1-10(1
    5)7-12(16)8-13(17)9-14(18
    )11-5-3-2-4-6-11/h2-6,10,
    15H,7-9H2,1H3/t10-/m0/s1;
    XVSDLQKOWGRQBE-JTQLQIEISA-N    		 C[C@@H](CC(=O)CC(=O)CC(=O)c1ccccc1)O; CC
    (CC(=O)CC(=O)CC(=O)c1ccccc1)O; C[C@H](O)
    CC(=O)CC(=O)CC(=O)c1ccccc1; C[CH](O)CC(=
    O)CC(=O)CC(=O)c1ccccc1; O=C(c1ccccc1)CC(
    =O)CC(=O)CC(O)C    		 (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione
    22831
    HTL
    DB02410
    ZINC000013546639    		 29 C14 H21 N4 O8 P2 S InChI=1S/C14H20N4O8P2S/c1
    -8-12(4-5-25-28(23,24)26-
    27(20,21)22)29-14(9(2)19)
    18(8)7-11-6-16-10(3)17-13
    (11)15/h6H,4-5,7H2,1-3H3,
    (H4-,15,16,17,20,21,22,23
    ,24)/p+1;
    GYRGKLZCJRVYRV-UHFFFAOYSA-O    		 O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)
    (O)OP(=O)(O)O)C; Cc1c(sc([n+]1Cc2cnc(nc2
    N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O; CC
    (=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)
    [n+]1Cc2cnc(C)nc2N; CC(=O)c1sc(CCO[P](O)
    (=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N;
    Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(
    =O)(O)OP(=O)(O)O    		 2-ACETYL-THIAMINE DIPHOSPHATE;
    2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO LIUM INNER SALT P,P'-DIOXIDE
    22832
    HTM
    CHEMBL1233438
    ZINC000058632122    		 1 C11 H17 N O7 InChI=1S/C11H17NO7/c1-6(1
    4)12-9-7(15)5-8(10(16)17)
    19-11(9)18-4-2-3-13/h5,7,
    9,11,13,15H,2-4H2,1H3,(H,
    12,14)(H,16,17)/t7-,9+,11
    +/m0/s1;
    MLEYNFMNPJIWGP-JVUFJMBOSA-N    		 CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=
    O; O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O; C
    C(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O; CC(=O)N
    [C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O;
    CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C(
    =O)O)O    		 3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID;
    3-HYDROXYPROPYL ETHER MIMETIC;
    3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
    3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
    3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
    22833
    HTN    		 0 C5 H10 N2 O4 InChI=1S/C5H10N2O4/c1-7-4
    (9)3(8)2(6)5(10)11/h2-3,8
    H,6H2,1H3,(H,7,9)(H,10,11
    )/t2-,3-/m1/s1;
    GZWUZRUMLUBXRQ-PWNYCUMCSA-N    		 CNC(=O)C(C(C(=O)O)N)O; CNC(=O)[C@@H]([C@
    H](C(=O)O)N)O; CNC(=O)[C@H](O)[C@@H](N)C
    (O)=O; O=C(NC)C(O)C(C(=O)O)N; CNC(=O)[CH
    ](O)[CH](N)C(O)=O    		 (3R)-3-hydroxy-N-methyl-D-asparagine
    22834
    HTO
    DB04079
    ZINC000002043148    		 0 C7 H16 O3 InChI=1S/C7H16O3/c1-2-3-4
    -6(9)7(10)5-8/h6-10H,2-5H
    2,1H3/t6-,7-/m1/s1;
    HXYCHJFUBNTKQR-RNFRBKRXSA-N    		 CCCC[C@H]([C@@H](CO)O)O; CCCC[C@@H](O)[C
    @H](O)CO; CCCC[CH](O)[CH](O)CO; OC(CCCC)
    C(O)CO; CCCCC(C(CO)O)O    		 HEPTANE-1,2,3-TRIOL
    22835
    HTP
    ZINC000033821361    		 1 C7 H12 N3 O4 InChI=1S/C7H11N3O4/c11-2-
    4-6(13)7(14)5(12)3-1-8-9-
    10(3)4/h1,4-7,11-14H,2H2/
    p+1/t4-,5+,6-,7-/m1/s1;
    QTNWFPNNMUCBLD-XZBKPIIZSA-O    		 c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO; OC2c1c
    nn[n+]1C(C(O)C2O)CO; OC[CH]1[CH](O)[CH](
    O)[CH](O)c2cn[nH][n+]12; OC[C@@H]1[C@@H]
    (O)[C@H](O)[C@@H](O)c2cn[nH][n+]12; c1c2
    [n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)
    O)O)CO    		 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM
    22836
    HTQ
    DB02161
    ZINC000101317194    		 15 C16 H21 N O3 InChI=1S/C16H21NO3/c1-17-
    12-7-8-13(17)10-14(9-12)2
    0-16(19)15(18)11-5-3-2-4-
    6-11/h2-6,12-15,18H,7-10H
    2,1H3/t12-,13+,14-,15-/m1
    /s1;
    ZTVIKZXZYLEVOL-LXTVHRRPSA-N    		 CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O; CN1[C
    @H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3
    )O; CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](O)c3
    ccccc3; CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C
    @H](O)c3ccccc3; O=C(OC2CC1N(C)C(CC1)C2)C
    (O)c3ccccc3    		 HOMOTROPINE;
    HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER
    22837
    HTR
    DB04159
    ZINC000008381928    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-9
    (11(15)16)10(14)7-5-13-8-
    4-2-1-3-6(7)8/h1-5,9-10,1
    3-14H,12H2,(H,15,16)/t9-,
    10-/m0/s1;
    ITFHGBKXKUVKBW-UWVGGRQHSA-N    		 N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O; O=
    C(O)C(N)C(O)c2c1ccccc1nc2; c1ccc2c(c1)c(
    c[nH]2)C(C(C(=O)O)N)O; N[C@@H]([C@@H](O)
    c1c[nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[
    nH]2)[C@@H]([C@@H](C(=O)O)N)O    		 BETA-HYDROXYTRYPTOPHANE
    22838
    HTS
    CHEMBL1233444
    ZINC000019597470    		 2 C6 H6 O S InChI=1S/C6H6OS/c7-5-3-1-
    2-4-6(5)8/h1-4,7-8H;
    VMKYTRPNOVFCGZ-UHFFFAOYSA-N    		 c1c(c(ccc1)S)O; c1ccc(c(c1)O)S; Oc1ccccc
    1S    		 2-MERCAPTOPHENOL;
    2-HYDROXYTHIOPHENOL
    22839
    HTT
    ZINC000095921198    		 1 C20 H22 Cl N7 O S InChI=1S/C20H22ClN7OS/c1-
    2-13-17(21)16-18(24-13)25
    -20(26-19(16)27-7-5-11(22
    )10-27)30-12-8-15-14(23-9
    -12)4-3-6-28(15)29/h3,6,8
    -9,11,29H,2,4-5,7,10,22H2
    ,1H3,(H,24,25,26)/t11-/m1
    /s1;
    GAOGTYTXXMCXHI-LLVKDONJSA-N    		 CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4
    cc5c(nc4)CC=CN5O)Cl; Clc3c(nc2nc(nc(N1CC
    C(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC; CCc1[
    nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H
    ](N)C5)c2c1Cl; CCc1[nH]c2nc(Sc3cnc4CC=CN
    (O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl; CCc1c(c
    2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC
    =CN5O)Cl    		 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
    22840
    HTU    		 1 C6 H6 O S InChI=1S/C6H6OS/c7-5-1-3-
    6(8)4-2-5/h1-4,7-8H;
    BXAVKNRWVKUTLY-UHFFFAOYSA-N    		 c1cc(ccc1O)S; Oc1ccc(S)cc1 4-sulfanylphenol
    22841
    HTV
    CHEMBL4249790    		 2 C25 H24 Cl N O9 InChI=1S/C25H24ClNO9/c26-
    16-9-17-14(8-13(16)11-2-4
    -12(5-3-11)25(34)6-1-7-25
    )15(10-27-17)23(33)36-24-
    20(30)18(28)19(29)21(35-2
    4)22(31)32/h2-5,8-10,18-2
    1,24,27-30,34H,1,6-7H2,(H
    ,31,32)/t18-,19-,20+,21-,
    24-/m0/s1;
    LTLTUJCGZGVBTO-DCIKREJASA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)
    C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc
    (cc4)C5(O)CCC5; c4c(ccc(c1cc2c(cc1Cl)ncc
    2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(C
    CC5)O; c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O
    )OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O; c
    1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)
    O)C5(CCC5)O; O[CH]1[CH](O)[CH](O[CH]([CH
    ]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c
    4ccc(cc4)C5(O)CCC5    		 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
    22842
    HTW
    CHEMBL4441560    		 1 C18 H18 N2 O6 InChI=1S/C18H18N2O6/c21-8
    -12-13(22)14(23)15(24)18(
    26-12)17(25)19-16(20-18)1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-15,21-24H,8H2,(H
    ,19,20,25)/t12-,13-,14+,1
    5-,18+/m1/s1;
    VIYRJCLPOZQRSZ-NSIVTLKISA-N    		 c1ccc2c(c1)cccc2C3=NC4(C(C(C(C(O4)CO)O)O
    )O)C(=O)N3; c1ccc2c(c1)cccc2C3=N[C@]4([C
    @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O
    )N3; OC[CH]1O[C]2(N=C(NC2=O)c3cccc4ccccc
    34)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@]2
    (N=C(NC2=O)c3cccc4ccccc34)[C@H](O)[C@@H]
    (O)[C@@H]1O    		 (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-1-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
    22843
    HTX
    CHEMBL18893
    ZINC000001531087    		 1 C7 H14 O InChI=1S/C7H14O/c1-3-4-5-
    6-7(2)8/h3-6H2,1-2H3;
    CATSNJVOTSVZJV-UHFFFAOYSA-N    		 CCCCCC(C)=O; CCCCCC(=O)C heptan-2-one;
    2-heptanone
    22844
    HTY    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c10-7(9
    (13)14)8(12)5-1-3-6(11)4-
    2-5/h1-4,7-8,11-12H,10H2,
    (H,13,14)/t7-,8-/m1/s1;
    RKCRKDKQUDBXAU-HTQZYQBOSA-N    		 O=C(O)C(N)C(O)c1ccc(O)cc1; N[C@H]([C@H](
    O)c1ccc(O)cc1)C(O)=O; c1cc(ccc1[C@H]([C@
    H](C(=O)O)N)O)O; c1cc(ccc1C(C(C(=O)O)N)O
    )O; N[CH]([CH](O)c1ccc(O)cc1)C(O)=O    		 (betaR)-beta-hydroxy-D-tyrosine
    22845
    HTZ    		 2 C36 H40 Cl2 N6 O2 InChI=1S/C36H40Cl2N6O2/c1
    -41(2)15-7-16-42(3)29-14-
    17-43(21-29)36(46)34-32(3
    0-13-12-28(38)19-31(30)40
    -34)35-33(24-8-5-4-6-9-24
    )39-23-44(35)20-25-10-11-
    27(37)18-26(25)22-45/h4-6
    ,8-13,18-19,23,29,40,45H,
    7,14-17,20-22H2,1-3H3/t29
    -/m0/s1;
    VRHBMXYDRLEJAA-LJAQVGFWSA-N    		 CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc
    (Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6cccc
    c6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2c(c3
    ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)
    c6ccccc6; CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(
    c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)C
    l)c6ccccc6; CN(C)CCCN(C)[CH]1CCN(C1)C(=O
    )c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO
    )cnc4c6ccccc6    		 [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
    22846
    HU0
    CHEMBL3972619    		 2 C14 H12 Br N3 O InChI=1S/C14H12BrN3O/c15-
    10-5-13(12-8-17-18-14(12)
    6-10)16-7-9-1-3-11(19)4-2
    -9/h1-6,8,16,19H,7H2,(H,1
    7,18);
    YLKYPFSLPHIKQR-UHFFFAOYSA-N    		 c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O; Oc1cc
    c(CNc2cc(Br)cc3[nH]ncc23)cc1    		 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
    22847
    HU1
    ZINC000014949578    		 1 C29 H46 N4 O6 InChI=1S/C29H46N4O6/c1-28
    (2,3)39-27(38)32-21(17-12
    -7-6-8-13-17)26(37)33-15-
    18-20(29(18,4)5)22(33)25(
    36)31-19(23(34)24(30)35)1
    4-16-10-9-11-16/h16-22H,6
    -15H2,1-5H3,(H2,30,35)(H,
    31,36)(H,32,38)/t18-,19-,
    20-,21-,22-/m0/s1;
    LFKITAOQQDIAJF-YFNVTMOMSA-N    		 CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[
    C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C
    (=O)C(N)=O)C3(C)C; CC(C)(C)OC(=O)N[CH](C
    1CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH
    ](CC4CCC4)C(=O)C(N)=O)C3(C)C; CC1(C2C1C(
    N(C2)C(=O)C(C3CCCCC3)NC(=O)OC(C)(C)C)C(=
    O)NC(CC4CCC4)C(=O)C(=O)N)C; CC1([C@@H]2[
    C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCCC3)NC(=
    O)OC(C)(C)C)C(=O)N[C@@H](CC4CCC4)C(=O)C(
    =O)N)C; O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1C
    CC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C4CC
    CCC4    		 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE;
    Ketoamide Inhibitor SCH491762, bound form
    22848
    HU2
    ZINC000014965733    		 1 C34 H52 N4 O7 InChI=1S/C34H52N4O7/c1-8-
    14-26(30(40)33(43)35-20-2
    8(39)38-29(34(44)45)24-16
    -10-9-11-17-24)36-32(42)2
    7(19-22(4)5)37-31(41)25(2
    3(6)7)18-13-12-15-21(2)3/
    h9-13,16-17,21-23,25-27,2
    9H,8,14-15,18-20H2,1-7H3,
    (H,35,43)(H,36,42)(H,37,4
    1)(H,38,39)(H,44,45)/b13-
    12+/t25-,26-,27-,29-/m0/s
    1;
    KWTWSYDWITXSOY-IMAVGDMBSA-N    		 CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC=
    CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O
    )=O)c1ccccc1; CCCC(C(=O)C(=O)NCC(=O)NC(c
    1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC
    =CCC(C)C)C(C)C; CCC[C@@H](C(=O)C(=O)NCC(
    =O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](C
    C(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C; C
    CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](
    C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@
    H](C(O)=O)c1ccccc1; O=C(NC(C(=O)NC(C(=O)
    C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)
    C)C(C/C=C/CC(C)C)C(C)C    		 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID;
    Ketoamide Inhibitor CVS4819, bound form
    22849
    HU3
    CHEMBL5220396    		 2 C14 H18 Br N3 O InChI=1S/C14H18BrN3O/c15-
    10-5-12(11-8-17-18-13(11)
    6-10)16-7-9-3-1-2-4-14(9)
    19/h5-6,8-9,14,16,19H,1-4
    ,7H2,(H,17,18)/t9-,14+/m1
    /s1;
    KBSUKSFOQICUON-OTYXRUKQSA-N    		 c1c(cc(c2c1[nH]nc2)NC[C@H]3CCCC[C@@H]3O)
    Br; c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br; O
    [C@H]1CCCC[C@@H]1CNc2cc(Br)cc3[nH]ncc23;
    O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23    		 (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
    22850
    HU4
    ZINC000014965746    		 1 C29 H46 N4 O7 InChI=1S/C29H46N4O7/c1-28
    (2,3)40-27(38)32-21(17-12
    -7-6-8-13-17)26(37)33-15-
    19-20(29(4,5)39-19)22(33)
    25(36)31-18(23(34)24(30)3
    5)14-16-10-9-11-16/h16-22
    H,6-15H2,1-5H3,(H2,30,35)
    (H,31,36)(H,32,38)/t18-,1
    9-,20-,21-,22-/m0/s1;
    WRVVRHORVNXEJF-YFNVTMOMSA-N    		 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(
    OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4; C
    C1(C2C(O1)CN(C2C(=O)NC(CC3CCC3)C(=O)C(=O
    )N)C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C)C; CC
    1([C@H]2[C@@H](O1)CN([C@@H]2C(=O)N[C@@H]
    (CC3CCC3)C(=O)C(=O)N)C(=O)[C@H](C4CCCCC4
    )NC(=O)OC(C)(C)C)C; CC(C)(C)OC(=O)N[CH](
    C1CCCCC1)C(=O)N2C[CH]3OC(C)(C)[CH]3[CH]2
    C(=O)N[CH](CC4CCC4)C(=O)C(N)=O; CC(C)(C)
    OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC
    (C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4)
    C(=O)C(N)=O    		 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE;
    Ketoamide Inhibitor SCH571696, bound form
    22851
    HU5
    CHEMBL1233448
    ZINC000014210455    		 0 C27 H45 N5 O5 InChI=1S/C27H45N5O5/c1-25
    (2,3)20(30-24(37)31-26(4,
    5)6)23(36)32-13-15-17(27(
    15,7)8)18(32)22(35)29-16(
    19(33)21(28)34)12-14-10-9
    -11-14/h14-18,20H,9-13H2,
    1-8H3,(H2,28,34)(H,29,35)
    (H2,30,31,37)/t15-,16-,17
    -,18-,20+/m0/s1;
    LHHCSNFAOIFYRV-ZYNAIFEFSA-N    		 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(
    C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C; CC
    1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C
    )(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CC
    C3)C(=O)C(=O)N)C; CC(C)(C)NC(=O)N[C@H](C
    (=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C
    C3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C; CC1(
    C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C
    )C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C; CC(C)(
    C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=
    O)N[CH](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(
    C)C    		 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE;
    Boceprevir
    22852
    HU6
    CHEMBL5219865    		 2 C14 H18 Br N3 O InChI=1S/C14H18BrN3O/c15-
    10-5-12(11-8-17-18-13(11)
    6-10)16-7-9-3-1-2-4-14(9)
    19/h5-6,8-9,14,16,19H,1-4
    ,7H2,(H,17,18)/t9-,14+/m0
    /s1;
    KBSUKSFOQICUON-LKFCYVNXSA-N    		 c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br; c1c(c
    c(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br; O
    [C@@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23;
    O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23    		 (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
    22853
    HU7
    CHEMBL4250253    		 2 C23 H24 Cl N3 O9 InChI=1S/C23H24ClN3O9/c1-
    27(2)15-5-4-9(20(26-15)34
    -3)10-6-11-12(8-25-14(11)
    7-13(10)24)22(33)36-23-18
    (30)16(28)17(29)19(35-23)
    21(31)32/h4-8,16-19,23,25
    ,28-30H,1-3H3,(H,31,32)/t
    16-,17-,18+,19-,23-/m0/s1;
    YJKYSCKYOBZSRV-ZFXLNCEJSA-N    		 CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C
    (=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)
    C(=O)O)O)O)O; COc1nc(ccc1c2cc3c([nH]cc3C
    (=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@
    H]4O)C(O)=O)cc2Cl)N(C)C; n2c4cc(c(c1c(nc
    (cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(
    O3)C(=O)O)O)O)Cl; CN(C)c1ccc(c(n1)OC)c2c
    c3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O
    )O)O)O)O; COc1nc(ccc1c2cc3c([nH]cc3C(=O)
    O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)
    cc2Cl)N(C)C    		 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
    22854
    HU8    		 3 C28 H30 Cl2 F N7 O InChI=1S/C28H30Cl2FN7O/c1
    -28(2,3)33-23(39)14-17-9-
    11-19(29)15-22(17)38-25(1
    8-10-12-21(31)20(30)13-18
    )24(26-34-36-37-35-26)32-
    27(38)16-7-5-4-6-8-16/h9-
    13,15-16H,4-8,14H2,1-3H3,
    (H,33,39)(H,34,35,36,37);
    SFBXQXHCYMXGGU-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC
    3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl; CC(C)(C
    )NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2
    c4ccc(F)c(Cl)c4)C5CCCCC5    		 ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
    22855
    HU9
    CHEMBL5221020    		 2 C14 H18 Br N3 O InChI=1S/C14H18BrN3O/c15-
    11-5-6-12-10(8-17-18-12)1
    4(11)16-7-9-3-1-2-4-13(9)
    19/h5-6,8-9,13,16,19H,1-4
    ,7H2,(H,17,18)/t9-,13+/m0
    /s1;
    UQMKMSCULIEFQV-TVQRCGJNSA-N    		 O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23; c
    1cc(c(c2c1[nH]nc2)NCC3CCCCC3O)Br; c1cc(c
    (c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br; O[
    C@@H]1CCCC[C@H]1CNc2c(Br)ccc3[nH]ncc23    		 (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
    22856
    HUB
    CHEMBL245079
    DB03348
    ZINC000003872828    		 1 C16 H20 N2 O InChI=1S/C16H20N2O/c1-10-
    7-11-8-14-13(4-5-15(19)18
    -14)16(9-10)12(11)3-2-6-1
    7-16/h4-5,7,11-12,17H,2-3
    ,6,8-9H2,1H3,(H,18,19)/t1
    1-,12+,16+/m0/s1;
    YYWGABLTRMRUIT-HWWQOWPSSA-N    		 CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4; C
    C1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[C
    H]24; CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(
    C1)NCCC[C@H]24; CC1=C[C@H]2CC3=C(C=CC(=O
    )N3)[C@@]4(C1)[C@@H]2CCCN4; O=C1C=CC2=C(
    N1)CC3C=C(CC24NCCCC34)C    		 HUPERZINE B
    22857
    HUC
    CHEMBL5218978    		 2 C14 H17 Br Cl N3 InChI=1S/C14H17BrClN3/c15
    -10-5-13(11-8-18-19-14(11
    )6-10)17-7-9-3-1-2-4-12(9
    )16/h5-6,8-9,12,17H,1-4,7
    H2,(H,18,19)/t9-,12-/m0/s
    1;
    BLJSKYLBFPXWFR-CABZTGNLSA-N    		 Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23;
    Cl[C@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23
    ; c1c(cc(c2c1[nH]nc2)NCC3CCCCC3Cl)Br; c1
    c(cc(c2c1[nH]nc2)NC[C@@H]3CCCC[C@@H]3Cl)
    Br    		 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine
    22858
    HUD
    ZINC000098209011    		 1 C26 H44 N4 O6 InChI=1S/C26H44N4O6/c1-24
    (2,3)19(29-23(35)36-25(4,
    5)6)22(34)30-12-14-16(26(
    14,7)8)17(30)21(33)28-15(
    11-13-9-10-13)18(31)20(27
    )32/h13-19,31H,9-12H2,1-8
    H3,(H2,27,32)(H,28,33)(H,
    29,35)/t14-,15-,16-,17-,1
    8+,19+/m0/s1;
    LJEXABSCSDSMLF-XREYTECCSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3
    CC3)[C@H](C(=O)N)O)C; CC(C)(C)OC(=O)N[CH
    ](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3C
    C3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C; CC(C)(
    C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H
    ]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2
    (C)C)C(C)(C)C; O=C(N3C(C(=O)NC(CC1CC1)C(
    O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C
    )C(C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)
    C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(C(=O)
    N)O)C    		 tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate;
    ketoamide inhibitor SCH476776, bound form
    22859
    HUE    		 5 C38 H42 Cl2 N6 O InChI=1S/C38H42Cl2N6O/c1-
    26(27-12-14-29(39)15-13-2
    7)46-25-42-35(28-8-4-2-5-
    9-28)37(46)34-32-17-16-30
    (40)24-33(32)43-36(34)38(
    47)41-18-19-44-20-22-45(2
    3-21-44)31-10-6-3-7-11-31
    /h2,4-5,8-9,12-17,24-26,3
    1,43H,3,6-7,10-11,18-23H2
    ,1H3,(H,41,47)/t26-/m0/s1;
    NPCLCDAMEOOZHU-SANMLTNESA-N    		 C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)c
    cc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl
    )cc7; CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc
    4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7c
    cccc7; C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4
    ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)
    Cl)c7ccccc7; C[C@H](n1cnc(c2ccccc2)c1c3c
    ([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6C
    CCCC6)c7ccc(Cl)cc7    		 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide
    22860
    HUF    		 17 C28 H35 N9 O16 P2 InChI=1S/C28H35N9O16P2/c1
    -11-3-13-14(4-12(11)2)37(
    10-38)19-25(33-28(45)34-2
    6(19)44)35(13)5-15(39)20(
    41)16(40)6-50-54(46,47)53
    -55(48,49)51-7-17-21(42)2
    2(43)27(52-17)36-9-32-18-
    23(29)30-8-31-24(18)36/h3
    -4,8-10,15-17,20-22,27,39
    -43H,5-7H2,1-2H3,(H,46,47
    )(H,48,49)(H2,29,30,31)(H
    2,33,34,44,45)/t15-,16+,1
    7+,20-,21+,22+,27+/m0/s1;
    KZQASMOVHMAAKH-MZWSMYJRSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C=O)c2cc
    1C)C(=O)NC(=O)N6; Cc1cc2c(cc1C)N(C3=C(N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=O;
    Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C
    @@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([
    C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)
    NC(=O)NC3=O)C=O; Cc1cc2N(C[CH](O)[CH](O)
    [CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[C
    H]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N
    (C=O)c2cc1C)C(=O)NC(=O)N6    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    22861
    HUG
    CHEMBL4246000    		 2 C26 H25 F2 N O9 InChI=1S/C26H25F2NO9/c27-
    14-9-15-18(19(28)17(14)12
    -6-4-11(5-7-12)16-3-1-2-8
    -36-16)13(10-29-15)25(35)
    38-26-22(32)20(30)21(31)2
    3(37-26)24(33)34/h4-7,9-1
    0,16,20-23,26,29-32H,1-3,
    8H2,(H,33,34)/t16-,20-,21
    -,22+,23-,26-/m0/s1;
    GZCJKJJWOUAGMR-WBTGXFMPSA-N    		 c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C
    (O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5; c1cc(c
    cc1c2c(cc3c(c2F)c(c[nH]3)C(=O)O[C@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F
    )[C@@H]5CCCCO5; O[CH]1[CH](O)[CH](O[CH](
    [CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)
    c23)c4ccc(cc4)[CH]5CCCCO5; c1cc(ccc1c2c(
    cc3c(c2F)c(c[nH]3)C(=O)OC4C(C(C(C(O4)C(=
    O)O)O)O)O)F)C5CCCCO5; O[C@@H]1[C@@H](O)[
    C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[n
    H]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCC
    O5    		 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
    22862
    HUH
    CHEMBL2148102
    ZINC000004807252    		 7 C2 H3 N3 InChI=1S/C2H3N3/c1-2-4-5-
    3-1/h1-2H,(H,3,4,5);
    QWENRTYMTSOGBR-UHFFFAOYSA-N    		 c1cnn[nH]1; [nH]1ccnn1 1~{H}-1,2,3-triazole
    22863
    HUI
    ZINC000000895526    		 1 C4 H8 O3 InChI=1S/C4H8O3/c1-3(2-5)
    4(6)7/h3,5H,2H2,1H3,(H,6,
    7)/t3-/m0/s1;
    DBXBTMSZEOQQDU-VKHMYHEASA-N    		 CC(CO)C(=O)O; C[C@@H](CO)C(=O)O; C[C@@H]
    (CO)C(O)=O; C[CH](CO)C(O)=O    		 (2S)-2-methyl-3-oxidanyl-propanoic acid;
    (S)-3-hydroxyisobutyric acid
    22864
    HUJ    		 4 C20 H31 B N5 O8 InChI=1S/C20H31BN5O8/c1-1
    2(2)10-16(21(29,30)31)23-
    20(28)14-11-26(25-24-14)9
    -8-22-19(27)13-6-7-15(32-
    3)18(34-5)17(13)33-4/h6-7
    ,11-12,16,29-31H,8-10H2,1
    -5H3,(H,22,27)(H,23,28)/t
    16-/m0/s1;
    BKCQATOXENTEDK-INIZCTEOSA-N    		 B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(
    c(c2OC)OC)OC)(O)(O)O; COc1ccc(C(=O)NCCn2
    cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(
    OC)c1OC; COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N
    [CH](CC(C)C)[B](O)(O)O)c(OC)c1OC    		 [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
    22865
    HUK    		 1 C26 H45 N3 InChI=1S/C26H43N3/c1-4-5-
    17-29(3)24(19-23-20-27-26
    -15-11-10-14-25(23)26)21-
    28(2)18-16-22-12-8-6-7-9-
    13-22/h10-11,14-15,20,22,
    24,27H,4-9,12-13,16-19,21
    H2,1-3H3/p+2/t24-/m0/s1;
    JNHBUJVXUSKTKS-DEOSSOPVSA-P    		 CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc
    2c[nH]c3ccccc23; CCCC[NH+](C)C(Cc1c[nH]c
    2c1cccc2)C[NH+](C)CCC3CCCCCC3; CCCC[NH+]
    (C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC
    3CCCCCC3; CCCC[NH+](C)[C@H](C[NH+](C)CCC
    1CCCCCC1)Cc2c[nH]c3ccccc23    		 butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium
    22866
    HUL
    CHEMBL293776
    DB14008
    ZINC000005732241    		 1 C16 H12 O6 InChI=1S/C16H12O6/c1-21-1
    6-11(19)7-13-14(15(16)20)
    10(18)6-12(22-13)8-2-4-9(
    17)5-3-8/h2-7,17,19-20H,1
    H3;
    IHFBPDAQLQOCBX-UHFFFAOYSA-N    		 COc1c(cc2c(c1O)C(=O)C=C(O2)c3ccc(cc3)O)O
    ; O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(O)c
    c2; COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)c
    c3    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one;
    Hispidulin
    22867
    HUM    		 1 C24 H25 F N2 O6 S InChI=1S/C24H25FN2O6S/c1-
    24(23(29)26-30,34(2,31)32
    )11-13-27-12-10-18(14-22(
    27)28)20-9-8-19(15-21(20)
    25)33-16-17-6-4-3-5-7-17/
    h3-10,12,14-15,30H,11,13,
    16H2,1-2H3,(H,26,29)/t24-
    /m0/s1;
    RPIBMYVEZQVKQW-DEOSSOPVSA-N    		 C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc
    2F)(C(=O)NO)[S](C)(=O)=O; C[C@](CCN1C=CC
    (=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[
    S](C)(=O)=O; C[C@](CCN1C=CC(=CC1=O)c2ccc
    (cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C; C3
    (C=C(c1ccc(cc1F)OCc2ccccc2)C=CN3CCC(C)(S
    (C)(=O)=O)C(NO)=O)=O; CC(CCN1C=CC(=CC1=O
    )c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O
    )C    		 (2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    22868
    HUN    		 1 C24 H38 N3 O InChI=1S/C24H37N3O/c1-2-3
    -15-25-23(17-20-18-27-22-
    13-9-8-12-21(20)22)24(28)
    26-16-14-19-10-6-4-5-7-11
    -19/h8-9,12-13,18-19,23,2
    5,27H,2-7,10-11,14-17H2,1
    H3,(H,26,28)/p+1/t23-/m0/
    s1;
    LDOSYPMIOHKIEJ-QHCPKHFHSA-O    		 CCCC[NH2+][C@@H](Cc1c[nH]c2c1cccc2)C(=O)
    NCCC3CCCCCC3; CCCC[NH2+][CH](Cc1c[nH]c2c
    cccc12)C(=O)NCCC3CCCCCC3; CCCC[NH2+][C@@
    H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3;
    CCCC[NH2+]C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3
    CCCCCC3    		 butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
    22869
    HUO
    CHEMBL2316746
    ZINC000095595414    		 1 C33 H41 N5 O6 S InChI=1S/C33H41N5O6S/c1-1
    9(2)16-25(36-31(42)27(20(
    3)4)38-33(43)44-18-21-10-
    6-5-7-11-21)30(41)35-24(1
    7-22-14-15-34-29(22)40)28
    (39)32-37-23-12-8-9-13-26
    (23)45-32/h5-13,19-20,22,
    24-25,27H,14-18H2,1-4H3,(
    H,34,40)(H,35,41)(H,36,42
    )(H,38,43)/t22-,24-,25-,2
    7-/m0/s1;
    KSCRVOKQPYZBHZ-IXPOFIJOSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccc
    cc3s2)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4; CC
    (C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)
    C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)
    c3sc4ccccc4n3; CC(C)C[CH](NC(=O)[CH](NC(
    =O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCN
    C2=O)C(=O)c3sc4ccccc4n3; CC(C)C[C@@H](C(
    =O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccc
    cc3s2)NC(=O)[C@H](C(C)C)NC(=O)OCc4ccccc4    		 (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
    22870
    HUP
    CHEMBL395280
    DB04864
    ZINC000009411213    		 4 C15 H18 N2 O InChI=1S/C15H18N2O/c1-3-1
    1-10-6-9(2)8-15(11,16)12-
    4-5-14(18)17-13(12)7-10/h
    3-6,10H,7-8,16H2,1-2H3,(H
    ,17,18)/b11-3+/t10-,15+/m
    0/s1;
    ZRJBHWIHUMBLCN-YQEJDHNASA-N    		 CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3; C
    /C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=C
    C(=O)N3; O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3
    =C/C)C; CC=C1[CH]2CC3=C(C=CC(=O)N3)[C]1(
    N)CC(=C2)C; C\C=C1/[C@@H]2CC3=C(C=CC(=O)
    N3)[C@@]1(N)CC(=C2)C    		 Huperzine A
    22871
    HUQ    		 1 C26 H42 N3 O InChI=1S/C26H41N3O/c1-4-5
    -18-29(2,3)25(19-22-20-28
    -24-15-11-10-14-23(22)24)
    26(30)27-17-16-21-12-8-6-
    7-9-13-21/h10-11,14-15,20
    -21,25,28H,4-9,12-13,16-1
    9H2,1-3H3/p+1/t25-/m0/s1;
    KYGLOTKSZWORPK-VWLOTQADSA-O    		 CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=
    O)NCCC3CCCCCC3; CCCC[N+](C)(C)[C@@H](Cc1
    c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3; CCCC[N
    +](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CC
    CCCC3; CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1
    cccc2)C(=O)NCCC3CCCCCC3    		 butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium
    22872
    HUR
    CHEMBL2435614
    ZINC000096935237    		 17 C30 H33 N5 O5 S InChI=1S/C30H33N5O5S/c1-1
    6(2)13-22(34-29(39)23-15-
    18-19(32-23)8-6-9-24(18)4
    0-3)28(38)33-21(14-17-11-
    12-31-27(17)37)26(36)30-3
    5-20-7-4-5-10-25(20)41-30
    /h4-10,15-17,21-22,32H,11
    -14H2,1-3H3,(H,31,37)(H,3
    3,38)(H,34,39)/t17-,21-,2
    2-/m0/s1;
    JBLLRCOZJMVOAE-HSQYWUDLSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(
    =O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n
    4; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C
    )C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4s
    c5ccccc5n4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)ccc
    c5OC; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1
    CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c(
    [nH]4)cccc5OC    		 N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    22873
    HUT    		 1 C25 H39 N3 O InChI=1S/C25H39N3O/c1-2-3
    -16-26-24(18-21-19-28-23-
    15-9-8-14-22(21)23)25(29)
    27-17-10-13-20-11-6-4-5-7
    -12-20/h8-9,14-15,19-20,2
    4,26,28H,2-7,10-13,16-18H
    2,1H3,(H,27,29)/t24-/m0/s
    1;
    UWVIHWQBZNJHCM-DEOSSOPVSA-N    		 CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCC
    CC3; CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)
    NCCCC3CCCCCC3; CCCCN[C@@H](Cc1c[nH]c2ccc
    cc12)C(=O)NCCCC3CCCCCC3; CCCCN[CH](Cc1c[
    nH]c2ccccc12)C(=O)NCCCC3CCCCCC3    		 (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide
    22874
    HUU
    CHEMBL3298910
    DB17754
    ZINC000169325657    		 4 C29 H28 Cl F3 N4 O2 InChI=1S/C29H28ClF3N4O2/c
    1-2-25-27(37-18-22(30)7-1
    2-26(37)35-25)28(38)34-17
    -19-3-8-23(9-4-19)36-15-1
    3-21(14-16-36)20-5-10-24(
    11-6-20)39-29(31,32)33/h3
    -12,18,21H,2,13-17H2,1H3,
    (H,34,38);
    OJICYBSWSZGRFB-UHFFFAOYSA-N    		 CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CC
    C(CC4)c5ccc(OC(F)(F)F)cc5; CCc1c(n2cc(cc
    c2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc
    (cc5)OC(F)(F)F    		 6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;
    Telacebec
    22875
    HUV    		 1 C15 H20 N O14 P3 InChI=1S/C15H20NO14P3/c1-
    26-15(18)10-2-3-11-9(6-10
    )4-5-16(11)14-7-12(17)13(
    28-14)8-27-32(22,23)30-33
    (24,25)29-31(19,20)21/h2-
    6,12-14,17H,7-8H2,1H3,(H,
    22,23)(H,24,25)(H2,19,20,
    21)/t12-,13+,14-/m0/s1;
    QKUDYNPYMMJGEH-MJBXVCDLSA-N    		 COC(=O)c1ccc2n(ccc2c1)[CH]3C[CH](O)[CH](
    CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3;
    COC(=O)c1ccc2c(c1)ccn2C3CC(C(O3)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)O; O=C(c3ccc1c(ccn
    1C2CC(C(O2)COP(=O)(O)OP(O)(=O)OP(O)(=O)O
    )O)c3)OC; COC(=O)c1ccc2c(c1)ccn2[C@@H]3C
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)O)O; COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[
    C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(O)=O)O3    		 methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
    22876
    HUW
    ZINC000095920794    		 1 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c19-
    13-1-2-14-15(9-13)21-16-8
    -11-5-10(3-4-22)6-12(7-11
    )17(16)18(14)20/h1-2,5,9,
    11-12,22H,3-4,6-8H2,(H2,2
    0,21)/t11-,12+/m0/s1;
    GAOPELPOAHCRBF-NWDGAFQWSA-N    		 Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4
    )CCO)c13; c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)
    C=C(C4)CCO; c1cc2c(cc1Cl)nc3c(c2N)[C@H]4
    C[C@@H](C3)C=C(C4)CCO; Nc1c2ccc(Cl)cc2nc
    3C[CH]4C[CH](CC(=C4)CCO)c13; Clc2ccc1c(N
    )c3c(nc1c2)CC4C=C(CC3C4)CCO    		 HUPRINE W
    22877
    HUX
    CHEMBL483716
    DB04114
    ZINC000001663056    		 1 C18 H19 Cl N2 InChI=1S/C18H19ClN2/c1-2-
    10-5-11-7-12(6-10)17-16(8
    -11)21-15-9-13(19)3-4-14(
    15)18(17)20/h3-5,9,11-12H
    ,2,6-8H2,1H3,(H2,20,21)/t
    11-,12+/m0/s1;
    QTPHSDHUHXUYFE-NWDGAFQWSA-N    		 CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@
    @H](C2)C1; CCC1=C[C@H]2C[C@@H](C1)c3c(N)
    c4ccc(Cl)cc4nc3C2; Clc2ccc1c(N)c3c(nc1c2
    )CC4C=C(CC3C4)CC; CCC1=C[CH]2C[CH](C1)c3
    c(N)c4ccc(Cl)cc4nc3C2; CCC1=CC2Cc3c(c(c4
    ccc(cc4n3)Cl)N)C(C2)C1    		 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
    22878
    HUY    		 2 C15 H12 F3 N O InChI=1S/C15H12F3NO/c1-10
    (20)13-7-2-3-8-14(13)19-1
    2-6-4-5-11(9-12)15(16,17)
    18/h2-9,19H,1H3;
    IYINOXIKOXORQM-UHFFFAOYSA-N    		 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F; CC(c1
    ccccc1Nc2cccc(c2)C(F)(F)F)=O    		 1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
    22879
    HUZ    		 1 C25 H40 N4 O InChI=1S/C25H40N4O/c1-4-5
    -15-26-24(17-20-18-28-23-
    9-7-6-8-22(20)23)25(30)27
    -16-14-19-10-12-21(13-11-
    19)29(2)3/h6-9,18-19,21,2
    4,26,28H,4-5,10-17H2,1-3H
    3,(H,27,30)/t19-,21-,24-/
    m0/s1;
    NDNXTWYOKPDDNQ-PTLVVNQVSA-N    		 CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(C
    C3)N(C)C; CCCCN[C@@H](Cc1c[nH]c2c1cccc2)
    C(=O)NCCC3CCC(CC3)N(C)C; CCCCN[CH](Cc1c[
    nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C
    )C; CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N
    CC[C@@H]3CC[C@H](CC3)N(C)C    		 (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
    22880
    HV0
    CHEMBL3612958
    ZINC000473135352    		 2 C29 H29 F3 N4 O3 InChI=1S/C29H29F3N4O3/c1-
    19-27(26-17-25(38-2)13-16
    -36(26)34-19)28(37)33-18-
    20-3-7-23(8-4-20)35-14-11
    -22(12-15-35)21-5-9-24(10
    -6-21)39-29(30,31)32/h3-1
    0,13,16-17,22H,11-12,14-1
    5,18H2,1-2H3,(H,33,37);
    HQECXZKIRDUGLC-UHFFFAOYSA-N    		 Cc1c(c2cc(ccn2n1)OC)C(=O)NCc3ccc(cc3)N4C
    CC(CC4)c5ccc(cc5)OC(F)(F)F; COc1ccn2nc(C
    )c(C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F
    )(F)F)cc5)c2c1    		 5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
    22881
    HV1
    CHEMBL438010
    ZINC000024942910    		 2 C36 H43 Br N4 O7 InChI=1S/C36H43BrN4O7/c1-
    35(2,3)31(39-34(46)48-4)3
    2(44)40-41(22-24-14-16-26
    (37)17-15-24)29(43)18-19-
    36(47,21-23-10-6-5-7-11-2
    3)33(45)38-30-27-13-9-8-1
    2-25(27)20-28(30)42/h5-17
    ,28,30-31,42,47H,18-22H2,
    1-4H3,(H,38,45)(H,39,46)(
    H,40,44)/t28-,30+,31-,36-
    /m1/s1;
    FPXYCCHKLAQWFU-AYZRFRAKSA-N    		 COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O)
    CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4
    ccccc34)C(C)(C)C; CC(C)(C)C(C(=O)NN(Cc1c
    cc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4
    ccccc4CC3O)O)NC(=O)OC; CC(C)(C)[C@@H](C(
    =O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2cccc
    c2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O
    )OC; COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1
    )C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3
    [C@H](O)Cc4ccccc34)C(C)(C)C; Brc1ccc(cc1
    )CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O
    )(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4    		 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
    22882
    HV2
    ZINC000001674463    		 15 C3 H6 O3 S InChI=1S/C3H6O3S/c4-3-1-7
    (5,6)2-3/h3-4H,1-2H2;
    CIUZABLJPXPIFC-UHFFFAOYSA-N    		 OC1C[S](=O)(=O)C1; C1C(CS1(=O)=O)O 1,1-bis(oxidanylidene)thietan-3-ol
    22883
    HV4
    CHEMBL4447565
    ZINC000209245656    		 2 C13 H9 N O2 S2 InChI=1S/C13H9NO2S2/c1-2-
    7-16-10-5-3-9(4-6-10)8-11
    -12(15)14-13(17)18-11/h1,
    3-6,8H,7H2,(H,14,15,17)/b
    11-8-;
    QREKGPHPIGGKCE-FLIBITNWSA-N    		 C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2; O=C
    1NC(=S)SC1=Cc2ccc(OCC#C)cc2; C(#C)COc1cc
    c(cc1)\C=C2/SC(=S)NC2=O; C#CCOc1ccc(cc1)
    C=C2C(=O)NC(=S)S2; O=C/1NC(=S)SC/1=C/c2c
    cc(OCC#C)cc2    		 (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
    22884
    HV5    		 0 C6 H13 N O2 InChI=1/C6H13NO2/c1-6(2,3
    )4(7)5(8)9/h4H,7H2,1-3H3,
    (H,8,9)/t4-/m1/s1/f/h8H;
    NPDBDJFLKKQMCM-SGLXVXOJDZ    		 CC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C)(
    C)C; CC(C)(C)[CH](N)C(O)=O; CC(C)(C)C(C(
    =O)O)N; CC(C)(C)[C@H](N)C(O)=O    		 TERT-BUTYLALANINE
    22885
    HV6
    CHEMBL4792929    		 10 C12 H9 F5 O4 InChI=1S/C12H9F5O4/c1-21-
    6-2-3-7(8(18)4-6)9(19)5-1
    0(20)11(13,14)12(15,16)17
    /h2-5,18,20H,1H3/b10-5-;
    HJUNXFPAHTVVSW-YHYXMXQVSA-N    		 COc1ccc(c(c1)O)C(=O)C=C(C(C(F)(F)F)(F)F)
    O; COc1ccc(c(c1)O)C(=O)/C=C(/C(C(F)(F)F)
    (F)F)\O; COc1ccc(c(O)c1)C(=O)\C=C(O)\C(F
    )(F)C(F)(F)F; COc1ccc(c(O)c1)C(=O)C=C(O)
    C(F)(F)C(F)(F)F    		 (Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one
    22886
    HV7
    ZINC000008207372    		 0 C8 H11 N O2 InChI=1S/C8H11NO2/c1-11-7
    -3-2-6(5-9)8(10)4-7/h2-4,
    10H,5,9H2,1H3;
    ALHCLEQKEZOJIY-UHFFFAOYSA-N    		 Oc1cc(OC)ccc1CN; COc1ccc(c(c1)O)CN; COc1
    ccc(CN)c(O)c1    		 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE
    22887
    HV8
    ZINC000033821362    		 0 C19 H24 N2 O4 InChI=1S/C19H24N2O4/c1-25
    -15-9-7-14(8-10-15)12-21-
    17(19(23)24)18(22)16(20)1
    1-13-5-3-2-4-6-13/h2-10,1
    6-18,21-22H,11-12,20H2,1H
    3,(H,23,24)/t16-,17+,18+/
    m0/s1;
    AVFPMZJMLUQFAA-RCCFBDPRSA-N    		 O=C(O)C(NCc1ccc(OC)cc1)C(O)C(N)Cc2ccccc2
    ; COc1ccc(CN[C@H]([C@H](O)[C@@H](N)Cc2cc
    ccc2)C(O)=O)cc1; COc1ccc(CN[CH]([CH](O)[
    CH](N)Cc2ccccc2)C(O)=O)cc1; COc1ccc(cc1)
    CNC(C(C(Cc2ccccc2)N)O)C(=O)O; COc1ccc(cc
    1)CN[C@H]([C@@H]([C@H](Cc2ccccc2)N)O)C(=
    O)O    		 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE
    22888
    HV9
    ZINC000001048407    		 2 C18 H20 F3 N5 O3 S InChI=1S/C18H20F3N5O3S/c1
    -12-2-4-14(5-3-12)30(28,2
    9)25-17(27)23-13-7-10-26(
    11-8-13)16-22-9-6-15(24-1
    6)18(19,20)21/h2-6,9,13H,
    7-8,10-11H2,1H3,(H2,23,25
    ,27);
    YEGSVKBKIFWARL-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c
    3nccc(n3)C(F)(F)F; Cc1ccc(cc1)S(=O)(=O)N
    C(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3; Cc1c
    cc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(
    n3)C(F)(F)F    		 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
    22889
    HVA
    ZINC000002516985    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-5(2,
    9)3(6)4(7)8/h3,9H,6H2,1-2
    H3,(H,7,8)/t3-/m1/s1;
    LDRFQSZFVGJGGP-GSVOUGTGSA-N    		 CC(C)(O)[CH](N)C(O)=O; CC(C)(C(C(=O)O)N)
    O; CC(C)([C@@H](C(=O)O)N)O; O=C(O)C(N)C(
    O)(C)C; CC(C)(O)[C@H](N)C(O)=O    		 3-hydroxy-L-valine;
    L-beta-hydroxyvaline
    22890
    HVB    		 3 C3 H9 N2 InChI=1S/C3H8N2/c1-2-3(4)
    5/h2H2,1H3,(H3,4,5)/p+1;
    GNFWGDKKNWGGJY-UHFFFAOYSA-O    		 CCC(N)=[NH2+]; CCC(=[NH2+])N 1-azanylpropylideneazanium
    22891
    HVC
    ZINC000000895136    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4+,5-,6
    +/m1/s1;
    LKDRXBCSQODPBY-MOJAZDJTSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1[C@H]
    ([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O; C1C(
    C(C(C(O1)(CO)O)O)O)O; OC[C@]1(O)OC[C@@H]
    (O)[C@H](O)[C@H]1O    		 alpha-D-Sorbopyranose
    22892
    HVD
    CHEMBL499876
    ZINC000002383092    		 6 C21 H30 O2 InChI=1S/C21H30O2/c1-5-6-
    7-8-16-12-17(22)13-20(23)
    21(16)19-11-15(4)9-10-18(
    19)14(2)3/h11-13,18-19,22
    -23H,2,5-10H2,1,3-4H3/t18
    -,19+/m0/s1;
    YWEZXUNAYVCODW-RBUKOAKNSA-N    		 CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C
    )=C; CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[
    C@H]2C(C)=C; CCCCCc1cc(cc(c1C2C=C(CCC2C(
    =C)C)C)O)O; C=1(CCC(C(C=1)c2c(CCCCC)cc(c
    c2O)O)\C(=C)C)C; CCCCCc1cc(cc(c1[C@@H]2C
    =C(CC[C@H]2C(=C)C)C)O)O    		 (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
    22893
    HVE    		 1 C12 H18 N5 InChI=1S/C12H17N5/c13-7-9
    -2-5-17(6-3-9)12-10-1-4-1
    4-11(10)15-8-16-12/h1,4,8
    -9H,2-3,5-7,13H2,(H,14,15
    ,16)/p+1;
    QCXQFRHFMCBJBN-UHFFFAOYSA-O    		 [NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23; c1c[n
    H]c2c1c(ncn2)N3CCC(CC3)C[NH3+]    		 [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium
    22894
    HVF    		 1 C22 H31 N O4 InChI=1S/C22H31NO4/c1-5-6
    -15-9-8-14-11-13(2)7-10-1
    6(14)22(15,3)20(26)18-19(
    25)17(12-24)23(4)21(18)27
    /h5-6,8-9,13-17,24-25H,7,
    10-12H2,1-4H3/b6-5+/t13-,
    14-,15+,16-,17-,22-/m1/s1;
    YHKYFYCSTJGMID-OIKIKICYSA-N    		 CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C
    (=O)C3=C(O)[CH](CO)N(C)C3=O; C/C=C/C1C=C
    [C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C
    ([C@H](N(C3=O)C)CO)O)C; C/C=C/[C@H]1C=C[
    C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C3=C
    (O)[C@@H](CO)N(C)C3=O; CC=CC1C=CC2CC(CCC
    2C1(C)C(=O)C3=C(C(N(C3=O)C)CO)O)C    		 Equisetin;
    (2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-one
    22895
    HVG
    CHEMBL143210
    ZINC000002507637    		 2 C10 H9 N O6 InChI=1S/C10H9NO6/c11-7(1
    0(16)17)4-1-2-5(8(12)13)6
    (3-4)9(14)15/h1-3,7H,11H2
    ,(H,12,13)(H,14,15)(H,16,
    17)/t7-/m0/s1;
    IJVMOGKBEVRBPP-ZETCQYMHSA-N    		 c1cc(c(cc1C(C(=O)O)N)C(=O)O)C(=O)O; N[CH
    ](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O; N[C@H
    ](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O; C(=O)
    (O)c1ccc(cc1C(O)=O)C(C(O)=O)N; c1cc(c(cc
    1[C@@H](C(=O)O)N)C(=O)O)C(=O)O    		 4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid;
    (S)-3,4-Dicarboxyphenylglycine (DCPG)
    22896
    HVH
    CHEMBL4516990
    ZINC000144077884    		 8 C25 H34 N6 O InChI=1S/C25H34N6O/c1-31-
    13-10-19-14-21(9-8-20(19)
    16-31)29-25-28-15-22(17-6
    -7-17)23(30-25)26-11-3-12
    -27-24(32)18-4-2-5-18/h8-
    9,14-15,17-18H,2-7,10-13,
    16H2,1H3,(H,27,32)(H2,26,
    28,29,30);
    KKISLZKMBSCLSS-UHFFFAOYSA-N    		 CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C
    4CCC4)C5CC5; CN1CCc2cc(Nc3ncc(C4CC4)c(NC
    CCNC(=O)C5CCC5)n3)ccc2C1    		 ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
    22897
    HVI
    CHEMBL5314542    		 8 C18 H16 N8 O S InChI=1S/C18H16N8OS/c1-25
    -15-12(16-17(25)23-14(28-
    16)7-10-5-6-20-24-10)8-21
    -26(18(15)27)9-11-3-2-4-1
    3(19)22-11/h2-6,8H,7,9H2,
    1H3,(H2,19,22)(H,20,24);
    DIUOELXIXSCFCR-UHFFFAOYSA-N    		 Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)
    n5)C(=O)c14; Cn1c2c(c3c1nc(s3)Cc4cc[nH]n
    4)C=NN(C2=O)Cc5cccc(n5)N; Nc1cccc(n1)CN1
    N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12    		 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
    22898
    HVJ
    CHEMBL3402654
    ZINC000035636061    		 1 C17 H22 O2 InChI=1S/C17H22O2/c1-10(2
    )14-6-5-11(3)7-15(14)17-1
    2(4)8-13(18)9-16(17)19/h7
    -9,14-15,18-19H,1,5-6H2,2
    -4H3/t14-,15+/m0/s1;
    KDZOUSULXZNDJH-LSDHHAIUSA-N    		 CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O
    )C; CC(=C)[CH]1CCC(=C[CH]1c2c(C)cc(O)cc2
    O)C; c1(C)c(c(O)cc(c1)O)C2C(C(/C)=C)CCC(
    C)=C2; Cc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
    ; Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C
    )O)O    		 (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
    22899
    HVK
    CHEMBL21619
    ZINC000013952160    		 14 C5 H6 N2 InChI=1S/C5H6N2/c6-5-3-1-
    2-4-7-5/h1-4H,(H2,6,7);
    ICSNLGPSRYBMBD-UHFFFAOYSA-N    		 c1ccnc(c1)N; Nc1ccccn1 pyridin-2-amine
    22900
    HVL    		 1 C30 H52 O4 InChI=1S/C30H52O4/c1-25(2
    )12-9-13-30(8,34-25)18-10
    -15-28(6)23(18)19(31)16-2
    1-27(5)14-11-22(33)26(3,4
    )24(27)20(32)17-29(21,28)
    7/h18-24,31-33H,9-17H2,1-
    8H3/t18-,19+,20-,21+,22+,
    23-,24-,27+,28+,29+,30+/m
    0/s1;
    QFJUYMMIBFBOJY-FAKBLDBGSA-N    		 CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(
    CCC(C5(C)C)O)C)O)C)O)C)C; CC1(C)CCC[C](C
    )(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]
    5(C)CC[CH](O)C(C)(C)[CH]5[CH](O)C[C]34C;
    CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C
    @@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O
    )C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C; C[C@@
    ]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C
    @@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(
    CC[C@H](C5(C)C)O)C)O)C)O)C    		 (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
    22901
    HVM    		 2 C24 H30 N4 O2 InChI=1S/C24H30N4O2/c25-2
    2-8-3-7-21(17-22)24(30)28
    -15-11-19(12-16-28)5-1-2-
    14-27-23(29)10-9-20-6-4-1
    3-26-18-20/h3-4,6-10,13,1
    7-19H,1-2,5,11-12,14-16,2
    5H2,(H,27,29)/b10-9+;
    JLAJCUOAEWKJJS-MDZDMXLPSA-N    		 c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)/C
    =C/c3cccnc3; Nc1cccc(c1)C(=O)N2CCC(CCCCN
    C(=O)C=Cc3cccnc3)CC2; C(CNC([C@H]=[C@H]c
    1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O;
    c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)C
    =Cc3cccnc3; Nc1cccc(c1)C(=O)N2CCC(CCCCNC
    (=O)\C=C\c3cccnc3)CC2    		 (2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
    22902
    HVN    		 1 C28 H31 N3 O3 InChI=1S/C28H31N3O3/c1-17
    -25(18(2)31(3)30-17)23-13
    -7-12-21-22(27(28(32)33)2
    9-26(21)23)14-8-16-34-24-
    15-6-10-19-9-4-5-11-20(19
    )24/h4-5,7,9,11-13,24,29H
    ,6,8,10,14-16H2,1-3H3,(H,
    32,33)/t24-/m1/s1;
    QINAZSGHTVBAAJ-XMMPIXPASA-N    		 Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5c
    cccc45)c([nH]c23)C(O)=O; Cc1c(c(n(n1)C)C
    )c2cccc3c2[nH]c(c3CCCOC4CCCc5c4cccc5)C(=
    O)O; Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CC
    CO[C@@H]4CCCc5c4cccc5)C(=O)O; Cn1nc(C)c(
    c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH
    ]c23)C(O)=O    		 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    22903
    HVO
    CHEMBL4760865    		 2 C18 H20 O3 InChI=1S/C18H20O3/c1-12(1
    9)13-5-7-14(8-6-13)21-15-
    9-10-17(20)16(11-15)18(2,
    3)4/h5-11,20H,1-4H3;
    WSVZSZVSZTYTCC-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)Oc2ccc(c(c2)C(C)(C)C)O;
    CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1    		 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone;
    1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one
    22904
    HVP    		 4 C6 H5 F O5 S2 InChI=1S/C6H5FO5S2/c7-13(
    8,9)5-3-1-2-4-6(5)14(10,1
    1)12/h1-4H,(H,10,11,12);
    AFQCDYWSMCQAJJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccccc1[S](F)(=O)=O; c1ccc(
    c(c1)S(=O)(=O)O)S(=O)(=O)F; c1(S(F)(=O)=
    O)c(S(=O)(O)=O)cccc1    		 2-(fluorosulfonyl)benzene-1-sulfonic acid
    22905
    HVQ    		 2 C5 H8 N S InChI=1S/C5H7NS/c6-3-5-1-
    2-7-4-5/h1-2,4H,3,6H2/p+1;
    DUDAKCCDHRNMDJ-UHFFFAOYSA-O    		 [NH3+]Cc1cscc1; c1cscc1C[NH3+] thiophen-3-ylmethylazanium
    22906
    HVR    		 1 C17 H21 N5 O3 InChI=1S/C17H21N5O3/c1-2-
    13-14(15(18)22-17(19)21-1
    3)24-10-5-11-25-16-12(7-4
    -9-23)6-3-8-20-16/h3,6,8,
    23H,2,5,9-11H2,1H3,(H4,18
    ,19,21,22);
    GUCUKDRLSNCVFI-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2C#CCO; CCc1
    c(c(nc(n1)N)N)OCCCOc2c(cccn2)C#CCO; CCc1
    nc(N)nc(N)c1OCCCOc1ncccc1C#CCO    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-yn-1-ol
    22907
    HVS    		 9 C13 H11 O4 InChI=1S/C13H12O4/c1-9(8-
    12(15)13(16)17)7-11(14)10
    -5-3-2-4-6-10/h2-8,14H,1H
    3,(H,16,17)/p-1/b9-8+,11-
    7-;
    JCSKQBIZFFCCKU-UVTPKQPNSA-M    		 C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-];
    CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O;
    C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O
    -]; CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-];
    CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O    		 (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
    22908
    HVT
    CHEMBL4576166    		 3 C32 H47 N3 O4 InChI=1S/C32H47N3O4/c1-23
    (2)31-32(39)33-19-13-9-7-
    5-3-4-6-8-10-16-29(37)34-
    27(28(36)22-30(38)35-31)2
    1-24-17-18-25-14-11-12-15
    -26(25)20-24/h11-12,14-15
    ,17-18,20,23,27-28,31,36H
    ,3-10,13,16,19,21-22H2,1-
    2H3,(H,33,39)(H,34,37)(H,
    35,38)/t27-,28-,31-/m0/s1;
    YVZCVARIDAMNNV-QYDYLWNGSA-N    		 CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O)
    N1)O)Cc2ccc3ccccc3c2; CC(C)[C@H]1C(=O)NC
    CCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)C
    c2ccc3ccccc3c2; CC(C)[CH]1NC(=O)C[CH](O)
    [CH](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC
    1=O; CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc
    2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O    		 (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
    22909
    HVU
    CHEMBL1371156
    ZINC000000007339    		 1 C14 H18 N2 O InChI=1S/C14H18N2O/c1-16-
    6-4-10(5-7-16)13-9-15-14-
    3-2-11(17)8-12(13)14/h2-3
    ,8-10,15,17H,4-7H2,1H3;
    WKNFADCGOAHBPG-UHFFFAOYSA-N    		 CN1CCC(CC1)c2c[nH]c3c2cc(cc3)O; CN1CCC(C
    C1)c2c[nH]c3ccc(O)cc23    		 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
    22910
    HVV    		 2 C12 H19 N O3 InChI=1S/C12H19NO3/c1-2-3
    -4-5-6-7-8-12(16)10(14)9-
    11(15)13-12/h2-3,5-6,10,1
    4,16H,4,7-9H2,1H3,(H,13,1
    5)/b3-2+,6-5+/t10-,12+/m0
    /s1;
    VIMHNMLESUAQPL-JFDNTZKISA-N    		 C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O;
    CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O; C\C=C\CC
    =[C@H]CCC1(NC(=O)CC1O)O; C\C=C\C\C=C\CC[
    C@]1(O)NC(=O)C[C@@H]1O; CC=CCC=CCCC1(C(C
    C(=O)N1)O)O    		 (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one;
    cerulenin, bound form
    22911
    HVW    		 3 C24 H29 F3 N2 O3 S InChI=1S/C24H29F3N2O3S/c1
    -5-14-28-23(30)21(15-16(2
    )3)29-22(24(25,26)27)19-8
    -6-17(7-9-19)18-10-12-20(
    13-11-18)33(4,31)32/h5-13
    ,16,21-22,29H,1,14-15H2,2
    -4H3,(H,28,30)/t21-,22-/m
    0/s1;
    HWJULRRDJXNVSU-VXKWHMMOSA-N    		 CC(C)C[C@@H](C(=O)NCC=C)N[C@@H](c1ccc(cc
    1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F; CC(C)C[
    C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(
    =O)=O)C(F)(F)F)C(=O)NCC=C; CC(C)CC(C(=O)
    NCC=C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)
    C(F)(F)F; CC(C)C[CH](N[CH](c1ccc(cc1)c2c
    cc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C    		 (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
    22912
    HVX    		 1 C33 H33 N O4 InChI=1S/C33H33NO4/c1-3-5
    -17-38-29-16-9-21(18-22(4
    -2)33(36)37)19-26(29)20-3
    4-32(35)28-15-13-25-11-10
    -23-7-6-8-24-12-14-27(28)
    31(25)30(23)24/h6-16,19,2
    2H,3-5,17-18,20H2,1-2H3,(
    H,34,35)(H,36,37)/t22-/m0
    /s1;
    WSOVEWUQPNQRKQ-QFIPXVFZSA-N    		 CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3
    c2cc5)C[C@H](CC)C(=O)O; CCCCOc1ccc(C[CH]
    (CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2
    c3c45; CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cc
    cc5c4c3c2cc5)CC(CC)C(=O)O; CCCCOc1ccc(C[
    C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5
    ccc2c3c45    		 (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
    22913
    HVY
    CHEMBL4548584    		 8 C32 H35 Cl N8 O2 InChI=1S/C32H35ClN8O2/c1-
    4-28(42)36-26-10-5-6-11-2
    7(26)37-30-24(31(43)38-29
    -21(2)8-7-9-25(29)33)20-3
    4-32(39-30)35-22-12-14-23
    (15-13-22)41-18-16-40(3)1
    7-19-41/h5-15,20H,4,16-19
    H2,1-3H3,(H,36,42)(H,38,4
    3)(H2,34,35,37,39);
    BHJOOAYUNMSUFJ-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N
    4CCN(CC4)C)C(=O)Nc5c(cccc5Cl)C; CCC(=O)N
    c1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc
    2C(=O)Nc5c(C)cccc5Cl; CN5CCN(c1ccc(cc1)N
    c2nc(c(cn2)C(=O)Nc3c(cccc3C)Cl)Nc4c(cccc
    4)NC(=O)CC)CC5    		 N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide
    22914
    HVZ    		 1 C14 H17 Cl N4 O3 S InChI=1S/C14H17ClN4O3S/c1
    -14(2,23(21)22)13(20)16-7
    -12-9-19(18-17-12)8-10-3-
    5-11(15)6-4-10/h3-6,9,23H
    ,7-8H2,1-2H3,(H,16,20);
    WWIJWVXKLYGOJA-UHFFFAOYSA-N    		 CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O
    )=O; CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1
    )[SH](=O)=O    		 ~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
    22915
    HW0
    ZINC000095921091    		 4 C21 H31 N5 O InChI=1S/C21H31N5O/c1-15-
    10-18(26-21(23)11-15)12-1
    6-13-24-14-19(16)27-9-4-2
    -3-6-17-7-5-8-20(22)25-17
    /h5,7-8,10-11,16,19,24H,2
    -4,6,9,12-14H2,1H3,(H2,22
    ,25)(H2,23,26)/t16-,19+/m
    1/s1;
    ISEYRPTZYRJQPZ-APWZRJJASA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3
    cccc(n3)N; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2
    OCCCCCc3cccc(N)n3)c1; Cc1cc(N)nc(C[CH]2C
    NC[CH]2OCCCCCc3cccc(N)n3)c1; O(CCCCCc1nc
    (N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(
    nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)N    		 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22916
    HW1
    ZINC000095921098    		 8 C22 H33 N5 O InChI=1S/C22H33N5O/c1-15-
    8-18(26-21(23)10-15)6-4-3
    -5-7-28-20-14-25-13-17(20
    )12-19-9-16(2)11-22(24)27
    -19/h8-11,17,20,25H,3-7,1
    2-14H2,1-2H3,(H2,23,26)(H
    2,24,27)/t17-,20+/m1/s1;
    WKAYHKZPKWNKSL-XLIONFOSSA-N    		 Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc
    (cc(n3)N)C; O(CCCCCc1nc(N)cc(c1)C)C2C(CN
    C2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(CCCCCO[CH
    ]2CNC[CH]2Cc3cc(C)cc(N)n3)c1; Cc1cc(N)nc
    (CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
    ; Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3
    )N)C    		 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
    22917
    HW2
    CHEMBL250450
    DB12665
    ZINC000004096845    		 2 C21 H20 O12 InChI=1S/C21H20O12/c22-6-
    13-15(27)17(29)18(30)21(3
    2-13)33-20-16(28)14-11(26
    )4-8(23)5-12(14)31-19(20)
    7-1-2-9(24)10(25)3-7/h1-5
    ,13,15,17-18,21-27,29-30H
    ,6H2/t13-,15-,17+,18-,21+
    /m1/s1;
    OVSQVDMCBVZWGM-QSOFNFLRSA-N    		 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4
    C(C(C(C(O4)CO)O)O)O)O)O; OC[CH]1O[CH](OC
    2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[
    CH](O)[CH](O)[CH]1O; c1cc(c(cc1C2=C(C(=O
    )c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C
    @@H]([C@H](O4)CO)O)O)O)O)O; OC[C@H]1O[C@
    @H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(
    O)c4)[C@H](O)[C@@H](O)[C@@H]1O    		 isoquercetin
    22918
    HW3    		 2 C26 H25 F2 N O5 InChI=1S/C26H25F2NO5/c1-3
    -18(26(31)32)12-16-4-10-2
    3(33-2)21(13-16)25(30)29-
    15-17-5-11-24(22(28)14-17
    )34-20-8-6-19(27)7-9-20/h
    4-11,13-14,18H,3,12,15H2,
    1-2H3,(H,29,30)(H,31,32)/
    t18-/m0/s1;
    FKBICARWJMAAKA-SFHVURJKSA-N    		 CCC(Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3c
    cc(cc3)F)OC)C(=O)O; CC[C@@H](Cc1ccc(OC)c
    (c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O
    )=O; CC[C@@H](Cc1ccc(c(c1)C(=O)NCc2ccc(c
    (c2)F)Oc3ccc(cc3)F)OC)C(=O)O; CC[CH](Cc1
    ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(
    F)c2)C(O)=O    		 (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
    22919
    HW4
    ZINC000095921096    		 2 C22 H30 F N3 O InChI=1S/C22H30FN3O/c1-16
    -10-20(26-22(24)11-16)13-
    18-14-25-15-21(18)27-9-4-
    2-3-6-17-7-5-8-19(23)12-1
    7/h5,7-8,10-12,18,21,25H,
    2-4,6,9,13-15H2,1H3,(H2,2
    4,26)/t18-,21+/m0/s1;
    AQTALODLFZOZJL-GHTZIAJQSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(F)
    c3)c1; Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC
    CCCc3cccc(F)c3)c1; Cc1cc(nc(c1)N)CC2CNCC
    2OCCCCCc3cccc(c3)F; Cc1cc(nc(c1)N)C[C@H]
    2CNC[C@H]2OCCCCCc3cccc(c3)F    		 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22920
    HW5
    ZINC000095921095    		 2 C22 H28 F N3 O InChI=1S/C22H28FN3O/c1-16
    -10-20(26-22(24)11-16)13-
    18-14-25-15-21(18)27-9-4-
    2-3-6-17-7-5-8-19(23)12-1
    7/h3,5-8,10-12,18,21,25H,
    2,4,9,13-15H2,1H3,(H2,24,
    26)/b6-3+/t18-,21+/m0/s1;
    GPCIKCOFIVHWEN-KAMCARKFSA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCCC=Cc3c
    ccc(c3)F; Fc1cccc(c1)\C=C\CCCOC2C(CNC2)C
    c3nc(N)cc(c3)C; Cc1cc(N)nc(C[CH]2CNC[CH]
    2OCCCC=Cc3cccc(F)c3)c1; Cc1cc(nc(c1)N)CC
    2CNCC2OCCCC=Cc3cccc(c3)F; Cc1cc(N)nc(C[C
    @H]2CNC[C@H]2OCCC\C=C\c3cccc(F)c3)c1    		 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22921
    HW6
    ZINC000095921089    		 2 C22 H29 Cl F N3 O InChI=1S/C22H29ClFN3O/c1-
    15-7-20(27-22(25)8-15)11-
    17-13-26-14-21(17)28-6-4-
    2-3-5-16-9-18(23)12-19(24
    )10-16/h7-10,12,17,21,26H
    ,2-6,11,13-14H2,1H3,(H2,2
    5,27)/t17-,21+/m1/s1;
    MZDDSPGKIFAODF-UTKZUKDTSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cc(cc(c3)C
    l)F; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC
    CCCc3cc(cc(c3)Cl)F; Cc1cc(N)nc(C[C@@H]2C
    NC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1; Fc1cc
    (cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
    ; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cc(F)
    cc(Cl)c3)c1    		 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22922
    HW7
    ZINC000095921093    		 2 C21 H27 Cl F N3 O2 InChI=1S/C21H27ClFN3O2/c1
    -14-6-18(26-21(24)7-14)8-
    15-12-25-13-20(15)28-5-3-
    2-4-27-19-10-16(22)9-17(2
    3)11-19/h6-7,9-11,15,20,2
    5H,2-5,8,12-13H2,1H3,(H2,
    24,26)/t15-,20+/m1/s1;
    AXHBVFDWXKWFTE-QRWLVFNGSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCCCOc3cc(cc(c3)C
    l)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCO
    c3cc(F)cc(Cl)c3)c1; Cc1cc(nc(c1)N)C[C@@H
    ]2CNC[C@@H]2OCCCCOc3cc(cc(c3)Cl)F; Cc1cc
    (N)nc(C[CH]2CNC[CH]2OCCCCOc3cc(F)cc(Cl)c
    3)c1; Fc3cc(OCCCCOC1C(CNC1)Cc2nc(N)cc(c2
    )C)cc(Cl)c3    		 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
    22923
    HW8
    ZINC000095921092    		 8 C21 H30 N4 O InChI=1S/C21H30N4O/c1-16-
    11-19(25-21(22)12-16)13-1
    7-14-23-15-20(17)26-10-6-
    2-3-7-18-8-4-5-9-24-18/h4
    -5,8-9,11-12,17,20,23H,2-
    3,6-7,10,13-15H2,1H3,(H2,
    22,25)/t17-,20+/m1/s1;
    CSFKTRORRCGDRY-XLIONFOSSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3)
    c1; Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3
    ; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCC
    c3ccccn3; O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc
    (N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]
    2OCCCCCc3ccccn3)c1    		 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
    22924
    HW9
    ZINC000095921163    		 10 C22 H32 N4 O InChI=1S/C22H32N4O/c1-16-
    7-8-25-19(10-16)6-4-3-5-9
    -27-21-15-24-14-18(21)13-
    20-11-17(2)12-22(23)26-20
    /h7-8,10-12,18,21,24H,3-6
    ,9,13-15H2,1-2H3,(H2,23,2
    6)/t18-,21+/m1/s1;
    ZWYPXJQSZOXLSP-NQIIRXRSSA-N    		 O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c
    3)C; Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3
    )N)C; Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc
    (C)cc(N)n3)c1; Cc1ccnc(c1)CCCCCO[C@H]2CN
    C[C@H]2Cc3cc(cc(n3)N)C; Cc1ccnc(CCCCCO[C
    H]2CNC[CH]2Cc3cc(C)cc(N)n3)c1    		 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
    22925
    HWA
    CHEMBL4170746    		 1 C7 H7 N O4 InChI=1S/C7H7NO4/c1-3-2-4
    (9)6(10)5(8-3)7(11)12/h2,
    10H,1H3,(H,8,9)(H,11,12);
    XNWQBUPQWNNJAL-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(N1)C(O)=O)O; CC1=CC(=O)C(
    =C(N1)C(=O)O)O; OC(=O)C=1NC(C)=CC(C=1O)=
    O    		 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
    22926
    HWB
    CHEMBL404515
    ZINC000003775158    		 2 C15 H11 O6 InChI=1S/C15H10O6/c16-8-4
    -11(18)9-6-13(20)15(21-14
    (9)5-8)7-1-2-10(17)12(19)
    3-7/h1-6H,(H4-,16,17,18,1
    9,20)/p+1;
    VEVZSMAEJFVWIL-UHFFFAOYSA-O    		 c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O)O)O
    ; Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)
    c3    		 cyanidin
    22927
    HWC
    CHEMBL5284806
    ZINC000044682116    		 2 C6 H7 Br N2 O InChI=1S/C6H7BrN2O/c1-9-3
    -4(7)2-5(8)6(9)10/h2-3H,8
    H2,1H3;
    KRUDZWOELKQDJW-UHFFFAOYSA-N    		 CN1C=C(C=C(C1=O)N)Br; CN1C=C(Br)C=C(N)C1
    =O    		 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one
    22928
    HWD
    CHEMBL122005
    ZINC000000901774    		 1 C7 H9 N3 O4 InChI=1S/C7H9N3O4/c8-4(6(
    12)13)3-10-2-1-5(11)9-7(1
    0)14/h1-2,4H,3,8H2,(H,12,
    13)(H,9,11,14)/t4-/m0/s1;
    FACUYWPMDKTVFU-BYPYZUCNSA-N    		 N[CH](CN1C=CC(=O)NC1=O)C(O)=O; C1=CN(C(=
    O)NC1=O)C[C@@H](C(=O)O)N; O=C(O)C(N)CN1C
    =CC(=O)NC1=O; C1=CN(C(=O)NC1=O)CC(C(=O)O
    )N; N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O    		 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
    WILLARDIINE
    22929
    HWE
    CHEMBL4576319    		 2 C28 H45 N3 O4 InChI=1S/C28H45N3O4/c1-21
    (2)27-28(35)29-18-14-9-7-
    5-3-4-6-8-13-17-25(33)30-
    23(24(32)20-26(34)31-27)1
    9-22-15-11-10-12-16-22/h1
    0-12,15-16,21,23-24,27,32
    H,3-9,13-14,17-20H2,1-2H3
    ,(H,29,35)(H,30,33)(H,31,
    34)/t23-,24-,27-/m0/s1;
    FTRRUFDJLIEMLS-DPZBCOQUSA-N    		 CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O)
    N1)O)Cc2ccccc2; CC(C)[C@H]1C(=O)NCCCCCCC
    CCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2cccc
    c2; CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2
    ccccc2)NC(=O)CCCCCCCCCCCNC1=O; CC(C)[CH]
    1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCC
    CCCCCCCNC1=O    		 (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
    22930
    HWF    		 2 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)12(11-6-7-14-9-11)8-1
    0-4-2-1-3-5-10/h1-5,11-12
    ,14H,6-9H2,(H,15,16)/t11-
    ,12-/m0/s1;
    OSTNIMGVYREMID-RYUDHWBXSA-N    		 OC(=O)[CH](Cc1ccccc1)[CH]2CCNC2; OC(=O)[
    C@@H](Cc1ccccc1)[C@H]2CCNC2; c1ccc(cc1)C
    [C@@H]([C@H]2CCNC2)C(=O)O; O=C(O)C(Cc1cc
    ccc1)C1CCNC1; c1ccc(cc1)CC(C2CCNC2)C(=O)
    O    		 (2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid;
    LY3353871
    22931
    HWG
    CHEMBL254520
    DB07929
    ZINC000006521894    		 1 C23 H28 N2 O4 InChI=1S/C23H28N2O4/c1-14
    -11-15(2)13-17(12-14)22(2
    7)25(23(4,5)6)24-21(26)18
    -7-8-19-20(16(18)3)29-10-
    9-28-19/h7-8,11-13H,9-10H
    2,1-6H3,(H,24,26);
    JGJACZABNQGPMT-UHFFFAOYSA-N    		 Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3
    c(c2C)OCCO3)C; O=C(c1cc(cc(c1)C)C)N(NC(=
    O)c3ccc2OCCOc2c3C)C(C)(C)C; Cc1cc(C)cc(c
    1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C    		 N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE;
    3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE;
    BYI6830
    22932
    HWH
    CHEMBL284521
    ZINC000000077351    		 9 C12 H13 F N2 O InChI=1S/C12H13FN2O/c1-8(
    16)14-5-4-9-7-15-12-3-2-1
    0(13)6-11(9)12/h2-3,6-7,1
    5H,4-5H2,1H3,(H,14,16);
    UDLASALUJLTGJV-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]c2c1cc(cc2)F; CC(=O)NCCc
    1c[nH]c2ccc(F)cc12    		 ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide
    22933
    HWI    		 1 C20 H27 N5 O4 InChI=1S/C20H27N5O4/c1-3-
    14-17(18(21)24-20(22)23-1
    4)29-8-4-7-28-16-9-12(2)5
    -6-15(16)25-10-13(11-25)1
    9(26)27/h5-6,9,13H,3-4,7-
    8,10-11H2,1-2H3,(H,26,27)
    (H4,21,22,23,24);
    QAGOTVUCIFWFPR-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)
    C(O)=O; CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1
    N1CC(C1)C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc
    2cc(ccc2N3CC(C3)C(=O)O)C    		 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid
    22934
    HWJ
    CHEMBL4555466    		 1 C14 H11 N5 O4 InChI=1S/C14H11N5O4/c1-6-
    4-7(13-16-18-19-17-13)2-3
    -8(6)9-5-10(20)12(21)11(1
    5-9)14(22)23/h2-5,21H,1H3
    ,(H,15,20)(H,22,23)(H,16,
    17,18,19);
    XJHIKUWFTOCIRC-UHFFFAOYSA-N    		 O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnn
    n3; Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)
    c3[nH]nnn3; Cc1cc(ccc1C2=CC(=O)C(=C(N2)C
    (O)=O)O)c3[nH]nnn3    		 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
    22935
    HWK    		 1 C16 H14 O4 InChI=1S/C16H14O4/c17-16(
    18)12-6-2-1-5-11(12)9-10-
    15-19-13-7-3-4-8-14(13)20
    -15/h1-8,15H,9-10H2,(H,17
    ,18);
    FPSRKTHSSUQHQJ-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O; OC(=O
    )c1ccccc1CCC2Oc3ccccc3O2    		 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid
    22936
    HWL
    CHEMBL1493
    DB01148
    ZINC000000608382    		 3 C24 H25 N O4 InChI=1S/C24H25NO4/c1-17-
    21(26)19-11-8-12-20(23(19
    )29-22(17)18-9-4-2-5-10-1
    8)24(27)28-16-15-25-13-6-
    3-7-14-25/h2,4-5,8-12H,3,
    6-7,13-16H2,1H3;
    SPIUTQOUKAMGCX-UHFFFAOYSA-N    		 CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4
    ccccc4; CC1=C(Oc2c(cccc2C(=O)OCCN3CCCCC3
    )C1=O)c4ccccc4    		 Flavoxate;
    2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate
    22937
    HWM
    CHEMBL4531327    		 1 C13 H11 N5 O2 InChI=1S/C13H11N5O2/c1-8-
    6-11(19)12(20)7-18(8)10-4
    -2-9(3-5-10)13-14-16-17-1
    5-13/h2-7,20H,1H3,(H,14,1
    5,16,17);
    OLTCPYAKGLAHBM-UHFFFAOYSA-N    		 n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C; C
    C1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O    		 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one
    22938
    HWN    		 1 C20 H30 N6 S InChI=1S/C20H30N6S/c1-20(
    2,3)16-12-15-17(27-16)18(
    25(5)10-7-9-21)23-19(22-1
    5)26(6)14-8-11-24(4)13-14
    /h12,14H,7-8,10-11,13H2,1
    -6H3/t14-/m0/s1;
    IIIBKWKCKFKYOT-AWEZNQCLSA-N    		 CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(
    C3)C)N(C)CCC#N; CN1CC[CH](C1)N(C)c2nc3cc
    (sc3c(n2)N(C)CCC#N)C(C)(C)C; CN1CC[C@@H]
    (C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C
    )C; CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(
    C3)C)N(C)CCC#N    		 3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
    22939
    HWO    		 2 C28 H34 O15 InChI=1S/C28H34O15/c1-10-
    21(33)23(35)25(37)27(39-1
    0)43-26-24(36)22(34)19(9-
    29)42-28(26)40-12-6-14(31
    )20-15(32)8-17(41-18(20)7
    -12)11-3-4-16(38-2)13(30)
    5-11/h3-7,10,17,19,21-31,
    33-37H,8-9H2,1-2H3/t10-,1
    7+,19-,21-,22+,23+,24+,25
    +,26+,27+,28-/m0/s1;
    ARGKVCXINMKCAZ-LIVPLLNOSA-N    		 COc1ccc(cc1O)[C@H]2CC(=O)c3c(O)cc(O[C@H]
    4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@
    H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc
    3O2; CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c
    (c3)OC(CC4=O)c5ccc(c(c5)O)OC)O)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]2Oc3
    cc(c4c(c3)O[C@H](CC4=O)c5ccc(c(c5)O)OC)O
    )CO)O)O)O)O)O; COc1ccc(cc1O)[CH]2CC(=O)c
    3c(O)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH
    ]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)cc3
    O2    		 (2R)-7-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one
    22940
    HWP
    CHEMBL4526394    		 8 C39 H79 N2 O6 P InChI=1S/C39H79N2O6P/c1-6
    -8-10-12-14-16-18-20-22-2
    4-26-28-30-32-38(42)37(36
    -47-48(44,45)46-35-34-41(
    3,4)5)40-39(43)33-31-29-2
    7-25-23-21-19-17-15-13-11
    -9-7-2/h30,32,37-38,42H,6
    -29,31,33-36H2,1-5H3,(H-,
    40,43,44,45)/b32-30+/t37-
    ,38+/m0/s1;
    RWKUXQNLWDTSLO-GWQJGLRPSA-N    		 CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-]
    )OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC
    C)O; CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-
    ])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](
    [O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)NC(COP(=
    O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCC
    C)O    		 [(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate;
    N-Palmitoylsphingomyelin
    22941
    HWQ
    CHEMBL4638689    		 2 C16 H22 N6 S InChI=1S/C16H22N6S/c1-21(
    10-3-7-17)15-14-13(6-11-2
    3-14)19-16(20-15)22(2)12-
    4-8-18-9-5-12/h6,11-12,18
    H,3-5,8-10H2,1-2H3;
    ZZVMFUZVPCVUGH-UHFFFAOYSA-N    		 CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3;
    CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3    		 3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
    22942
    HWR    		 2 C27 H34 O14 InChI=1S/C27H34O14/c1-10-
    20(32)22(34)24(36)26(37-1
    0)41-25-23(35)21(33)18(9-
    28)40-27(25)38-13-6-14(30
    )19-15(31)8-16(39-17(19)7
    -13)11-2-4-12(29)5-3-11/h
    2-7,10,15-16,18,20-36H,8-
    9H2,1H3/t10-,15-,16-,18+,
    20+,21+,22-,23+,24-,25-,2
    6+,27-/m1/s1;
    AFQQXXZQSJSQTD-REMLSPIZSA-N    		 CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)O
    C(CC4O)c5ccc(cc5)O)O)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]2Oc3cc(c4c(c3)O
    [C@H](C[C@H]4O)c5ccc(cc5)O)O)CO)O)O)O)O)
    O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](
    CO)O[CH]2Oc3cc(O)c4[CH](O)C[CH](Oc4c3)c5
    ccc(O)cc5)[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]2Oc3cc(O)c4[C@H](O)C[C@@H](Oc4c3
    )c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O    		 (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-2-[[(2R,4R)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
    22943
    HWS
    DB01747    		 1 C35 H53 Fe N6 O13 InChI=1S/C35H53N6O13.Fe/c
    1-23(11-17-42)20-30(45)39
    (51)14-5-8-27-33(48)38-28
    (34(49)37-27)9-6-15-40(52
    )32(47)22-25(3)13-19-54-3
    5(50)29(36-26(4)44)10-7-1
    6-41(53)31(46)21-24(2)12-
    18-43;/h20-22,27-29,42-43
    H,5-19H2,1-4H3,(H,36,44)(
    H,37,49)(H,38,48);/q-3;+3
    /b23-20+,24-21+,25-22+;/t
    27-,28-,29-;/m0./s1;
    FQIVLXIUJLOKPL-DWZMLRRXSA-N    		 CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@
    @H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/
    CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C
    (C)/CCO; CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6
    C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(
    O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO; CC(
    =O)N[CH]1CCC[N](O[Fe]2O[N](CCC[CH]3NC(=O
    )[CH](CCC[N](O2)C(=O)C=C(C)CCOC1=O)NC3=O
    )C(=O)C=C(C)CCO)C(=O)C=C(C)CCO; C/C/1=C\
    C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@
    H](CCCN2O4)C(=O)N6)/C=C(\C)/CCO)O=C(N(O5
    )CCC[C@@H](C(=O)OCC1)NC(=O)C)/C=C(\C)/CC
    O; C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(
    \C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O
    4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O    		 COPROGEN;
    {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron
    22944
    HWT
    CHEMBL4649163    		 1 C16 H24 N6 S InChI=1S/C16H24N6S/c1-20(
    2)9-6-11-22(4)16-18-13-7-
    12-23-14(13)15(19-16)21(3
    )10-5-8-17/h7,12H,5-6,9-1
    1H2,1-4H3;
    JNFSCEZOWFOZJC-UHFFFAOYSA-N    		 CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N 3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
    22945
    HWU    		 6 C17 H27 N3 O16 P2 S InChI=1S/C17H27N3O16P2S/c
    1-6(22)18-10-13(26)12(25)
    8(4-21)39-16(10)35-38(31,
    32)36-37(29,30)33-5-7-11(
    24)14(27)15(34-7)20-3-2-9
    (23)19-17(20)28/h2-3,7-8,
    10-16,21,24-27H,4-5H2,1H3
    ,(H,18,22)(H,29,30)(H,31,
    32)(H,19,23,28)/t7-,8-,10
    -,11-,12+,13-,14-,15-,16?
    /m1/s1;
    JPRVHSQHWXZSNC-KZEZZKTRSA-N    		 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3SC(C(O)C(O)C3NC(=O)C)CO)O)O; CC(
    =O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)S
    [C@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O; CC(
    =O)N[CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[
    CH]2O)N3C=CC(=O)NC3=O; CC(=O)N[C@@H]1[C@
    H]([C@H]([C@H](S[C@@H]1OP(=O)(O)OP(=O)(O
    )OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=
    O)NC3=O)O)O)CO)O)O; CC(=O)NC1C(C(C(SC1OP
    (=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)N
    C3=O)O)O)CO)O)O    		 (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE
    22946
    HWV
    CHEMBL4297454    		 8 C28 H30 F N3 O4 InChI=1S/C28H30FN3O4/c1-7
    -30-26(33)22-13-20-21(14-
    32(6)27(34)24(20)31-22)19
    -12-17(28(4,5)35)8-9-23(1
    9)36-25-15(2)10-18(29)11-
    16(25)3/h8-14,31,35H,7H2,
    1-6H3,(H,30,33);
    OEDSFMUSNZDJFD-UHFFFAOYSA-N    		 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc
    3Oc4c(cc(cc4C)F)C)C(C)(C)O)C; N2(C)C=C(c
    1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3O
    c4c(cc(F)cc4C)C; CCNC(=O)c1[nH]c2C(=O)N(
    C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
    )c2c1    		 N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    22947
    HWW
    CHEMBL4637611    		 2 C20 H32 N6 S InChI=1S/C20H32N6S/c1-20(
    2,3)16-14-15-17(27-16)18(
    25(6)12-8-10-21)23-19(22-
    15)26(7)13-9-11-24(4)5/h1
    4H,8-9,11-13H2,1-7H3;
    IEVFUBDHAUXBHH-UHFFFAOYSA-N    		 CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(
    C)(C)C; CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CC
    CN(C)C)N(C)CCC#N    		 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
    22948
    HWX    		 1 C11 H20 N4 O6 InChI=1S/C11H20N4O6/c1-6(
    10(19)15-21)13-11(20)8(14
    -7(2)16)3-4-12-5-9(17)18/
    h6,8,12,21H,3-5H2,1-2H3,(
    H,13,20)(H,14,16)(H,15,19
    )(H,17,18)/t6-,8+/m1/s1;
    SPJUSNPGUPFCMZ-SVRRBLITSA-N    		 C[CH](NC(=O)[CH](CCNCC(O)=O)NC(C)=O)C(=O
    )NO; CC(C(=O)NO)NC(=O)C(CCNCC(=O)O)NC(=O
    )C; C[C@H](C(=O)NO)NC(=O)[C@H](CCNCC(=O)
    O)NC(=O)C; C[C@@H](NC(=O)[C@H](CCNCC(O)=
    O)NC(C)=O)C(=O)NO    		 2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid
    22949
    HWY
    CHEMBL4286215    		 2 C34 H41 N3 O8 S InChI=1S/C34H41N3O8S/c1-2
    3(2)21-36(46(41,42)28-16-
    14-26(43-3)15-17-28)22-31
    (38)29(18-24-10-6-4-7-11-
    24)35-33(39)44-27-19-30-3
    2(20-27)45-34(40)37(30)25
    -12-8-5-9-13-25/h4-17,23,
    27,29-32,38H,18-22H2,1-3H
    3,(H,35,39)/t27-,29+,30+,
    31-,32-/m1/s1;
    MCFYAJCOYWLLEO-YGMVDIOKSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)
    OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC
    ; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H
    ](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4
    OC(=O)N([C@H]4C3)c5ccccc5; CC(C)CN(C[C@H
    ]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[
    C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5c
    cc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C
    )C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[
    CH]4OC(=O)N([CH]4C3)c5ccccc5; C(N(CC(C(C
    c1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)
    C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C    		 (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    22950
    HWZ
    CHEMBL4642741    		 2 C19 H26 N6 InChI=1S/C19H26N6/c1-23-1
    3-9-15(10-14-23)25(3)19-2
    1-17-8-5-4-7-16(17)18(22-
    19)24(2)12-6-11-20/h4-5,7
    -8,15H,6,9-10,12-14H2,1-3
    H3;
    MSXKDQJJTLQTRK-UHFFFAOYSA-N    		 CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
    22951
    HX0
    CHEMBL1233454
    ZINC000008585876    		 1 C32 H68 N InChI=1S/C32H68N/c1-5-9-1
    3-17-21-25-29-33(30-26-22
    -18-14-10-6-2,31-27-23-19
    -15-11-7-3)32-28-24-20-16
    -12-8-4/h5-32H2,1-4H3/q+1;
    CHYBTAZWINMGHA-UHFFFAOYSA-N    		 CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
    ; [N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)CCCC
    CCCC    		 N,N,N-trioctyloctan-1-aminium
    22952
    HX1
    CHEMBL116157
    ZINC000002022964    		 1 C11 H14 O2 InChI=1S/C11H14O2/c1-2-3-
    4-9-5-7-10(8-6-9)11(12)13
    /h5-8H,2-4H2,1H3,(H,12,13
    );
    JFKUBRAOUZEZSL-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)C(O)=O; O=C(O)c1ccc(CCCC)c
    c1; CCCCc1ccc(cc1)C(=O)O    		 4-butylbenzoic acid
    22953
    HX2
    ZINC000000388716    		 20 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)3
    -4-6(2)8/h5-8H,3-4H2,1-2H
    3/t5-,6-/m1/s1;
    OHMBHFSEKCCCBW-PHDIDXHHSA-N    		 C[C@H](CC[C@@H](C)O)O; C[C@@H](O)CC[C@@H
    ](C)O; OC(C)CCC(O)C; CC(CCC(C)O)O; C[CH]
    (O)CC[CH](C)O    		 (2R,5R)-hexane-2,5-diol
    22954
    HX3
    ZINC000000085241    		 2 C6 H6 Cl2 N2 InChI=1S/C6H6Cl2N2/c7-5-2
    -1-4(10-9)3-6(5)8/h1-3,10
    H,9H2;
    YMJSQPNVQRHZDW-UHFFFAOYSA-N    		 NNc1ccc(Cl)c(Cl)c1; c1cc(c(cc1NN)Cl)Cl;
    c1(Cl)c(Cl)ccc(c1)NN    		 (3,4-dichlorophenyl)hydrazine
    22955
    HX4
    CHEMBL1650269
    ZINC000095093507    		 2 C9 H9 N3 InChI=1S/C9H9N3/c10-9-6-8
    (11-12-9)7-4-2-1-3-5-7/h1
    -6H,(H3,10,11,12);
    PWSZRRFDVPMZGM-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(n[nH]2)N; Nc1cc([nH]n1)c2
    ccccc2; c2cccc(c1nnc(N)c1)c2    		 5-phenyl-1H-pyrazol-3-amine
    22956
    HX5
    ZINC000000119524    		 1 C5 H4 Cl2 N2 S InChI=1S/C5H4Cl2N2S/c1-10
    -5-8-3(6)2-4(7)9-5/h2H,1H
    3;
    FCMLONIWOAGZJX-UHFFFAOYSA-N    		 c1c(Cl)nc(nc1Cl)SC; CSc1nc(cc(n1)Cl)Cl;
    CSc1nc(Cl)cc(Cl)n1    		 4,6-dichloro-2-(methylsulfanyl)pyrimidine
    22957
    HX6    		 1 C14 H14 N2 O4 S InChI=1S/C14H14N2O4S/c15-
    21(19,20)13-7-3-11(4-8-13
    )9-10-1-5-12(6-2-10)14(17
    )16-18/h1-8,18H,9H2,(H,16
    ,17)(H2,15,19,20);
    ZYVHYCNSGQRCBB-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)C(=O)NO;
    N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)cc1    		 N-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide
    22958
    HX7
    CHEMBL494504
    ZINC000034001043    		 4 C22 H30 Cl2 N2 O4 S InChI=1S/C22H30Cl2N2O4S/c
    1-3-4-12-26(13-11-17-5-10
    -21(23)22(24)14-17)15-19(
    27)16-30-20-8-6-18(7-9-20
    )25-31(2,28)29/h5-10,14,1
    9,25,27H,3-4,11-13,15-16H
    2,1-2H3/t19-/m0/s1;
    NHYMWKHINJIWJL-IBGZPJMESA-N    		 CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc
    (cc2)NS(=O)(=O)C)O; CS(=O)(=O)Nc1ccc(cc1
    )OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2; CCCCN
    (CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O
    )(=O)C)O; CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH]
    (O)COc2ccc(N[S](C)(=O)=O)cc2; CCCCN(CCc1
    ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(
    =O)=O)cc2    		 N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    22959
    HX8
    CHEMBL224318
    ZINC000000158246    		 2 C12 H10 O2 InChI=1S/C12H10O2/c13-10-
    6-8-12(9-7-10)14-11-4-2-1
    -3-5-11/h1-9,13H;
    ZSBDGXGICLIJGD-UHFFFAOYSA-N    		 Oc1ccc(Oc2ccccc2)cc1; c1ccc(cc1)Oc2ccc(c
    c2)O; c2cccc(Oc1ccc(cc1)O)c2    		 4-phenoxyphenol
    22960
    HX9    		 1 C14 H24 N4 O7 InChI=1S/C14H24N4O7/c1-7(
    12(21)18-25)15-13(22)10(1
    6-8(2)19)5-4-6-11(14(23)2
    4)17-9(3)20/h7,10-11,25H,
    4-6H2,1-3H3,(H,15,22)(H,1
    6,19)(H,17,20)(H,18,21)(H
    ,23,24)/t7-,10+,11-/m1/s1;
    OVQLZBDGLZLNSO-PPKCKEKNSA-N    		 CC(C(=O)NO)NC(=O)C(CCCC(C(=O)O)NC(=O)C)N
    C(=O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCC[C
    @H](C(=O)O)NC(=O)C)NC(=O)C; C[CH](NC(=O)
    [CH](CCC[CH](NC(C)=O)C(O)=O)NC(C)=O)C(=O
    )NO; C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(C)
    =O)C(O)=O)NC(C)=O)C(=O)NO    		 (2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid
    22961
    HXA
    CHEMBL367149
    DB03756
    ZINC000004474564    		 20 C22 H32 O2 InChI=1S/C22H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    (23)24/h3-4,6-7,9-10,12-1
    3,15-16,18-19H,2,5,8,11,1
    4,17,20-21H2,1H3,(H,23,24
    )/b4-3-,7-6-,10-9-,13-12-
    ,16-15-,19-18-;
    MBMBGCFOFBJSGT-KUBAVDMBSA-N    		 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC
    (=O)O; CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
    ; CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C
    CC(O)=O; CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O
    )O; O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C
    /C\C=C/CC    		 DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
    22962
    HXB
    ZINC000058650421    		 1 C11 H19 N2 O14 P3 InChI=1S/C11H19N2O14P3/c1
    -6-4-13(10(16)12-9(6)15)8
    -3-7(14)11(2,25-8)5-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h4,7-8,14H,3,5H2
    ,1-2H3,(H,20,21)(H,22,23)
    (H,12,15,16)(H2,17,18,19)
    /t7-,8+,11+/m0/s1;
    IUVOCYKHODEDJI-VAOFZXAKSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; O=P(O)(O)OP(=O)(
    O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)
    CC2O)C; CC1=CN([CH]2C[CH](O)[C](C)(CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N
    C1=O; CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O
    )NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H](
    [C@@](O2)(C)CO[P@](=O)(O)O[P@@](=O)(O)OP
    (=O)(O)O)O    		 4'-methylthymidine 5'-(tetrahydrogen triphosphate)
    22963
    HXC
    DB02563
    ZINC000008551760    		 44 C27 H46 N7 O17 P3 S InChI=1S/C27H46N7O17P3S/c
    1-4-5-6-7-18(36)55-11-10-
    29-17(35)8-9-30-25(39)22(
    38)27(2,3)13-48-54(45,46)
    51-53(43,44)47-12-16-21(5
    0-52(40,41)42)20(37)26(49
    -16)34-15-33-19-23(28)31-
    14-32-24(19)34/h14-16,20-
    22,26,37-38H,4-13H2,1-3H3
    ,(H,29,35)(H,30,39)(H,43,
    44)(H,45,46)(H2,28,31,32)
    (H2,40,41,42)/t16-,20-,21
    -,22+,26-/m1/s1;
    OEXFMSFODMQEPE-HDRQGHTBSA-N    		 CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)O; CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@
    H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C
    (O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCC; CCC
    CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCC
    CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
    (O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O    		 HEXANOYL-COENZYME A
    22964
    HXD
    CHEMBL1233457
    DB07930
    ZINC000016051927    		 4 C12 H24 O3 InChI=1S/C12H24O3/c1-2-3-
    4-5-6-7-8-9-11(13)10-12(1
    4)15/h11,13H,2-10H2,1H3,(
    H,14,15)/t11-/m1/s1;
    MUCMKTPAZLSKTL-LLVKDONJSA-N    		 CCCCCCCCCC(CC(=O)O)O; CCCCCCCCC[CH](O)CC
    (O)=O; CCCCCCCCC[C@H](CC(=O)O)O; O=C(O)C
    C(O)CCCCCCCCC; CCCCCCCCC[C@@H](O)CC(O)=O    		 (3R)-3-HYDROXYDODECANOIC ACID;
    3-OH-DODECANOATE
    22965
    HXE
    CHEMBL4637123    		 2 C18 H26 N6 S InChI=1S/C18H26N6S/c1-4-2
    4-11-6-14(7-12-24)23(3)18
    -20-15-8-13-25-16(15)17(2
    1-18)22(2)10-5-9-19/h8,13
    -14H,4-7,10-12H2,1-3H3;
    MLPWBUBDJOKZOR-UHFFFAOYSA-N    		 CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N 3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
    22966
    HXF    		 1 C18 H26 N4 O6 InChI=1S/C18H26N4O6/c1-12
    (17(26)21-28)19-18(27)15(
    20-13(2)23)8-9-22(11-16(2
    4)25)10-14-6-4-3-5-7-14/h
    3-7,12,15,28H,8-11H2,1-2H
    3,(H,19,27)(H,20,23)(H,21
    ,26)(H,24,25)/t12-,15+/m1
    /s1;
    MXYZTMJAXMEASS-DOMZBBRYSA-N    		 C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)N
    C(C)=O)C(=O)NO; C[C@@H](NC(=O)[C@H](CCN(
    CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO; CC(C(
    =O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(=
    O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1c
    cccc1)CC(=O)O)NC(=O)C    		 2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid
    22967
    HXG
    ZINC000013543441    		 109 C20 H41 N O8 P InChI=1S/C20H40NO8P/c1-6-
    8-10-12-19(22)26-16-18(29
    -20(23)13-11-9-7-2)17-28-
    30(24,25)27-15-14-21(3,4)
    5/h18H,6-17H2,1-5H3/p+1/t
    18-/m1/s1;
    DVZARZBAWHITHR-GOSISDBHSA-O    		 O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C
    )C)O)CCCCC; CCCCCC(=O)OC[CH](CO[P](O)(=O
    )OCC[N+](C)(C)C)OC(=O)CCCCC; CCCCCC(=O)O
    CC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC;
    CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(
    C)C)OC(=O)CCCCC; CCCCCC(=O)OC[C@H](CO[P]
    (O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC    		 1,2-dihexanoyl-sn-glycero-3-phosphocholine;
    (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide
    22968
    HXH
    ZINC000035875932    		 1 C19 H21 N O4 InChI=1S/C19H21NO4/c21-17
    -11-10-16(18(22)19(17)23)
    20-12-13-6-8-15(9-7-13)24
    -14-4-2-1-3-5-14/h1-11,16
    -23H,12H2/t16-,17-,18+,19
    +/m1/s1;
    YNNCSTZOAWTUPJ-YRXWBPOGSA-N    		 O[C@@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)
    [C@H](O)[C@H]1O; c1ccc(cc1)Oc2ccc(cc2)CN
    C3C=CC(C(C3O)O)O; c1ccc(cc1)Oc2ccc(cc2)C
    N[C@@H]3C=C[C@H]([C@@H]([C@H]3O)O)O; O[C
    H]1C=C[CH](NCc2ccc(Oc3ccccc3)cc2)[CH](O)
    [CH]1O; OC3C(NCc2ccc(Oc1ccccc1)cc2)C=CC(
    O)C3O    		 (1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
    22969
    HXI    		 1 C25 H26 F6 O3 InChI=1S/C25H26F6O3/c1-16
    (10-11-20-14-21(32)15-22(
    33)17(20)2)19-9-6-8-18(13
    -19)7-4-3-5-12-23(34,24(2
    6,27)28)25(29,30)31/h6,8-
    11,13,21-22,32-34H,2,4,7,
    12,14-15H2,1H3/b16-10+,20
    -11-/t21-,22+/m1/s1;
    YPFOJCHONFJOGI-SGTALLODSA-N    		 CC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CC
    C(C(F)(F)F)(C(F)(F)F)O; C/C(=C\C=C/1\C[C
    @H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCC#CCC(
    C(F)(F)F)(C(F)(F)F)O; CC(=C\C=C1\C[C@@H]
    (O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)
    (F)F)C(F)(F)F)c2; CC(=CC=C1C[CH](O)C[CH]
    (O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(
    F)F)c2    		 (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol
    22970
    HXJ
    ZINC000029413036    		 15 C21 H44 N2 O6 P InChI=1S/C21H43N2O6P/c1-6
    -8-10-11-13-14-20(24)19(2
    2-21(25)15-12-9-7-2)18-29
    -30(26,27)28-17-16-23(3,4
    )5/h13-14,19-20,24H,6-12,
    15-18H2,1-5H3,(H-,22,25,2
    6,27)/p+1/b14-13+/t19-,20
    +/m0/s1;
    XVUOEYGVFVFEDQ-FGXJKGHSSA-O    		 CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](
    C)(C)C)NC(=O)CCCCC)O; CCCCCC=C[CH](O)[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
    ; O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OC
    C[N+](C)(C)C)O; CCCCCC=CC(C(COP(=O)(O)OC
    C[N+](C)(C)C)NC(=O)CCCCC)O; CCCCC/C=C/[C
    @@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)
    NC(=O)CCCCC    		 2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    22971
    HXK
    ZINC000584905774    		 4 C22 H28 O4 S InChI=1S/C22H28O4S/c1-2-3
    -4-5-6-9-12-26-19-14-17(1
    3-18(23)15-19)16-27-21-11
    -8-7-10-20(21)22(24)25/h7
    -8,10-11,13-15,23H,2-6,9,
    12,16H2,1H3,(H,24,25);
    VWFBKLSSSBBNHA-UHFFFAOYSA-N    		 CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1;
    O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1;
    CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O    		 2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid;
    BPH-1182
    22972
    HXL
    CHEMBL1233459
    ZINC000005974170    		 0 C21 H18 N6 O InChI=1S/C21H18N6O/c22-19
    (23)12-1-6-15(7-2-12)28-1
    6-8-3-13(4-9-16)21-26-17-
    10-5-14(20(24)25)11-18(17
    )27-21/h1-11H,(H3,22,23)(
    H3,24,25)(H,26,27);
    CYEDCBBFAKUDNG-UHFFFAOYSA-N    		 NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3
    )C(N)=N)cc1; [N@H]=C(N)c4ccc(Oc3ccc(c2nc
    1cc(ccc1n2)C(=[N@H])N)cc3)cc4; [H]N=C(c1
    ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(=
    N[H])N)N; [H]/N=C(/c1ccc(cc1)Oc2ccc(cc2)
    c3[nH]c4ccc(cc4n3)/C(=N/[H])/N)\N    		 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-6-CARBOXIMIDAMIDE;
    2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
    22973
    HXM
    CHEMBL524012
    ZINC000040953446    		 4 C21 H28 Cl2 N2 O4 S InChI=1S/C21H28Cl2N2O4S/c
    1-15(2)25(11-10-16-4-9-20
    (22)21(23)12-16)13-18(26)
    14-29-19-7-5-17(6-8-19)24
    -30(3,27)28/h4-9,12,15,18
    ,24,26H,10-11,13-14H2,1-3
    H3/t18-/m0/s1;
    WOHKJBQMRNLVHV-SFHVURJKSA-N    		 CC(C)N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2
    )NS(=O)(=O)C)O; CC(C)N(CCc1ccc(c(c1)Cl)C
    l)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O; CC(
    C)N(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N
    [S](C)(=O)=O)cc2; CC(C)N(CCc1ccc(Cl)c(Cl
    )c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2;
    C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2
    cc(c(cc2)Cl)Cl)C    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    22974
    HXN
    CHEMBL4636212    		 1 C18 H25 Br N6 InChI=1S/C18H25BrN6/c1-23
    (2)10-6-12-25(4)18-21-16-
    8-7-14(19)13-15(16)17(22-
    18)24(3)11-5-9-20/h7-8,13
    H,5-6,10-12H2,1-4H3;
    YQHWFKUKSRPCIG-UHFFFAOYSA-N    		 CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#
    N; CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#
    N)Br    		 3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
    22975
    HXO    		 1 C14 H20 N4 O6 S InChI=1S/C14H20N4O6S/c1-8
    (13(20)18-22)16-14(21)12(
    17-9(2)19)7-10-3-5-11(6-4
    -10)25(15,23)24/h3-6,8,12
    ,22H,7H2,1-2H3,(H,16,21)(
    H,17,19)(H,18,20)(H2,15,2
    3,24)/t8-,12+/m1/s1;
    XXSSAAVFRHGJCH-PELKAZGASA-N    		 C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O
    )=O)NC(C)=O)C(=O)NO; C[CH](NC(=O)[CH](Cc
    1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO; C
    [C@H](C(=O)NO)NC(=O)[C@H](Cc1ccc(cc1)S(=
    O)(=O)N)NC(=O)C; CC(C(=O)NO)NC(=O)C(Cc1c
    cc(cc1)S(=O)(=O)N)NC(=O)C    		 (2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide
    22976
    HXP
    DB01644
    ZINC000031977026    		 1 C16 H14 O5 InChI=1S/C16H14O5/c17-9-1
    -3-12-11(5-6-16(19)20)13-
    4-2-10(18)8-15(13)21-14(1
    2)7-9/h1-4,7-8,11,17-18H,
    5-6H2,(H,19,20);
    PFQGLFBMMPZYEU-UHFFFAOYSA-N    		 c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O; OC(=
    O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13; O=C(O
    )CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3; OC(=O)C
    C[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13    		 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
    22977
    HXQ
    CHEMBL4647034    		 1 C24 H36 N8 O2 S InChI=1S/C24H36N8O2S/c1-8
    -30(5)23-20-15-19(35(33,3
    4)28-22-16(2)27-32(7)17(2
    2)3)9-10-21(20)25-24(26-2
    3)31(6)18-11-13-29(4)14-1
    2-18/h9-10,15,18,28H,8,11
    -14H2,1-7H3;
    FKMXYCIDOKESEP-UHFFFAOYSA-N    		 CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C
    )nn(C)c3C)N(C)C4CCN(C)CC4; CCN(C)c1c2cc(
    ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c(
    nn(c4C)C)C    		 4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide
    22978
    HXR    		 1 C14 H14 N2 O4 S InChI=1S/C14H14N2O4S/c15-
    21(19,20)13-7-5-12(6-8-13
    )11-3-1-10(2-4-11)9-14(17
    )16-18/h1-8,18H,9H2,(H,16
    ,17)(H2,15,19,20);
    PHUYCWVFVRSGMR-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)NO)c2ccc(cc2)S(=O)(=O)N;
    N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2    		 N-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide
    22979
    HXS
    CHEMBL9225
    DB07931
    ZINC000000056547    		 2 C18 H22 O2 InChI=1S/C18H22O2/c1-3-17
    (13-5-9-15(19)10-6-13)18(
    4-2)14-7-11-16(20)12-8-14
    /h5-12,17-20H,3-4H2,1-2H3
    /t17-,18+;
    PBBGSZCBWVPOOL-HDICACEKSA-N    		 CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)
    O; Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC; CCC
    (c1ccc(cc1)O)C(CC)c2ccc(cc2)O; CC[C@H]([
    C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2; CC[CH](
    [CH](CC)c1ccc(O)cc1)c2ccc(O)cc2    		 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
    22980
    HXT
    ZINC000006116374    		 4 C8 H8 O2 InChI=1S/C8H8O2/c9-6-8(10
    )7-4-2-1-3-5-7/h1-5,9H,6H
    2;
    ZWVHTXAYIKBMEE-UHFFFAOYSA-N    		 O=C(c1ccccc1)CO; c1ccc(cc1)C(=O)CO; OCC(
    =O)c1ccccc1    		 2-hydroxy-1-phenylethanone;
    2-Hydroxyacetophenone
    22981
    HXV    		 1 C19 H26 N8 O2 InChI=1S/C19H26N8O2/c1-2-
    14-17(18(20)23-19(21)22-1
    4)29-12-6-5-11-28-15-8-4-
    3-7-13(15)9-10-16-24-26-2
    7-25-16/h3-4,7-8H,2,5-6,9
    -12H2,1H3,(H4,20,21,22,23
    )(H,24,25,26,27);
    OUJSJGDTRMGLDA-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]
    nnn3; CCc1nc(N)nc(N)c1OCCCCOc1ccccc1CCc1
    nnn[NH]1; CCc1nc(N)nc(N)c1OCCCCOc2ccccc2
    CCc3[nH]nnn3    		 6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine
    22982
    HXW    		 1 C19 H24 N6 S InChI=1S/C19H24N6S/c1-23-
    11-6-14(7-12-23)24(2)19-2
    1-16-8-13-26-17(16)18(22-
    19)25-10-3-4-15(25)5-9-20
    /h3,8,10,13-15H,4-7,11-12
    H2,1-2H3/t15-/m0/s1;
    ZMXVLDNFPUUWQK-HNNXBMFYSA-N    		 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC
    #N; CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC
    [CH]4CC#N; CN1CCC(CC1)N(C)c2nc3ccsc3c(n2
    )N4C=CC[C@H]4CC#N    		 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
    22983
    HXX
    CHEMBL1233461
    ZINC000002026917    		 5 C7 H4 Cl2 O3 InChI=1S/C7H4Cl2O3/c8-3-1
    -2-4(9)6(10)5(3)7(11)12/h
    1-2,10H,(H,11,12);
    FKIKPQHMWFZFEB-UHFFFAOYSA-N    		 OC(=O)c1c(Cl)ccc(Cl)c1O; c1cc(c(c(c1Cl)C
    (=O)O)O)Cl; Clc1ccc(Cl)c(C(=O)O)c1O    		 3,6-dichloro-2-hydroxybenzoic acid;
    3,6 dichlorosalicylic acid
    22984
    HXY
    CHEMBL3414691
    ZINC000010495249    		 1 C11 H14 Br N InChI=1S/C11H14BrN/c12-11
    -5-3-10(4-6-11)9-13-7-1-2
    -8-13/h3-6H,1-2,7-9H2;
    UKJIGXJYXLVARZ-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCCC2)Br; Brc1ccc(cc1)CN2CCC
    C2; Brc1ccc(CN2CCCC2)cc1    		 1-(4-bromobenzyl)pyrrolidine
    22985
    HXZ
    ZINC000058632591    		 1 C12 H21 N2 O14 P3 InChI=1S/C12H21N2O14P3/c1
    -3-12(6-25-30(21,22)28-31
    (23,24)27-29(18,19)20)8(1
    5)4-9(26-12)14-5-7(2)10(1
    6)13-11(14)17/h5,8-9,15H,
    3-4,6H2,1-2H3,(H,21,22)(H
    ,23,24)(H,13,16,17)(H2,18
    ,19,20)/t8-,9+,12+/m0/s1;
    RICQFQMPHJAPNN-YGOYTEALSA-N    		 CCC1(C(CC(O1)N2C=C(C(=O)NC2=O)C)O)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O; CC[C@]1(CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@
    @H]1O)N2C=C(C)C(=O)NC2=O; CC[C@]1([C@H](
    C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO[P@](=
    O)(O)O[P@@](=O)(O)OP(=O)(O)O; CC[C]1(CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH](C
    [CH]1O)N2C=C(C)C(=O)NC2=O; O=P(O)(O)OP(=
    O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1
    )C)CC2O)CC    		 4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
    22986
    HY0
    ZINC000043860491    		 13 C20 H37 N3 O13 InChI=1S/C20H37N3O13/c1-2
    3-7-2-5(21)9(26)15(10(7)2
    7)33-19-17-16(11(28)8(4-2
    5)32-19)35-20(36-17)18(31
    )13(30)12(29)14(34-20)6(2
    2)3-24/h5-19,23-31H,2-4,2
    1-22H2,1H3/t5-,6+,7+,8-,9
    +,10-,11+,12-,13+,14-,15-
    ,16+,17+,18-,19+,20-/m1/s
    1;
    GRRNUXAQVGOGFE-XFOBNZBXSA-N    		 CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3
    )C(C(C(C(O4)C(CO)N)O)O)O)O)N; CN[C@H]1C[
    C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]
    3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C
    @@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O
    )O)O)N; O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)
    C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO; CN[CH]
    1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH]
    (O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH
    ](O)[CH]4O)O[CH]23)[CH]1O; CN[C@H]1C[C@@
    H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C
    @H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)
    [C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1
    O    		 HYGROMYCIN B VARIANT;
    (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S) -1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5', 7-tetrol
    22987
    HY1
    CHEMBL1233464
    DB02178
    ZINC000000895323    		 30 C8 H8 O InChI=1S/C8H8O/c9-7-6-8-4
    -2-1-3-5-8/h1-5,7H,6H2;
    DTUQWGWMVIHBKE-UHFFFAOYSA-N    		 O=CCc1ccccc1; c1ccc(cc1)CC=O PHENYLACETALDEHYDE
    22988
    HY2
    ZINC000058632593    		 0 C34 H39 N5 O5 InChI=1S/C34H39N5O5/c1-43
    -29-20-27-28(35-22-24-8-4
    -12-38(24)34(27)42)21-30(
    29)44-19-5-11-36-13-15-37
    (16-14-36)17-18-39-32(40)
    25-9-2-6-23-7-3-10-26(31(
    23)25)33(39)41/h2-3,6-7,9
    -10,20-21,24,35H,4-5,8,11
    -19,22H2,1H3/t24-/m0/s1;
    XTTOPRBRXFADJO-DEOSSOPVSA-N    		 COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5ccc
    c6c5c(ccc6)C4=O)NCC7CCCN7C2=O; COc1cc2C(
    =O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C
    (=O)c6cccc7cccc(C5=O)c67; O=C6N7C(CNc5cc
    (OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O
    )CC4)c(OC)cc56)CCC7; COc1cc2C(=O)N3CCC[C
    H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7
    cccc(C5=O)c67; COc1cc2c(cc1OCCCN3CCN(CC3
    )CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7
    CCCN7C2=O    		 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
    22989
    HY3
    CHEMBL1233466
    ZINC000004096639    		 4 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-2
    -6-4(3)5(8)9/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m0/s1;
    BJBUEDPLEOHJGE-IMJSIDKUSA-N    		 C1CNC(C1O)C(=O)O; O[CH]1CCN[CH]1C(O)=O;
    O[C@H]1CCN[C@@H]1C(O)=O; O=C(O)C1NCCC1O;
    C1CN[C@@H]([C@H]1O)C(=O)O    		 3-HYDROXYPROLINE;
    (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid
    22990
    HY4
    ZINC000098209013    		 1 C14 H31 O5 P InChI=1S/C14H31O5P/c1-4-7
    -9-17-12-14(18-10-8-5-2)1
    3-19-20(15,16)11-6-3/h14H
    ,4-13H2,1-3H3,(H,15,16)/t
    14-/m1/s1;
    WAMWNDWVNQLPHK-CQSZACIVSA-N    		 CCCCOC[C@H](COP(=O)(CCC)O)OCCCC; CCCCOC[
    C@H](CO[P](O)(=O)CCC)OCCCC; O=P(OCC(OCCC
    C)COCCCC)(O)CCC; CCCCOC[CH](CO[P](O)(=O)
    CCC)OCCCC; CCCCOCC(COP(=O)(CCC)O)OCCCC    		 (2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate
    22991
    HY5    		 2 C36 H57 N O10 InChI=1S/C36H57NO10/c1-8-
    35(4,5)45-17-25-29(40)30(
    41)31(42)34(46-25)47-32-2
    7-23(18(2)15-37-33(43)20-
    9-10-20)13-26(38)36(27,6)
    14-24-21(16-44-7)11-12-22
    (24)19(3)28(32)39/h8,14,1
    8-22,25-26,28-32,34,38-42
    H,1,9-13,15-17H2,2-7H3,(H
    ,37,43)/b24-14-/t18-,19-,
    21-,22+,25-,26+,28-,29-,3
    0+,31-,32-,34-,36+/m1/s1;
    JBRXTTSSZMLHDF-CZMZLNQESA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    [C@H](C)CNC(=O)C5CC5)O)C)COC; COC[C@H]1C
    C[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O
    [C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H
    ]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](
    C)CNC(=O)C5CC5; COC[CH]1CC[CH]2[CH](C)[C
    H](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](
    O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C1
    2)[CH](C)CNC(=O)C5CC5; CC1C2CCC(C2=CC3(C
    (CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)
    O)O)O)C(C)CNC(=O)C5CC5)O)C)COC    		 FC-NCPC
    22992
    HY6    		 1 C10 H13 N3 O5 S InChI=1S/C10H13N3O5S/c11-
    19(17,18)8-3-1-7(2-4-8)5-
    9(14)12-6-10(15)13-16/h1-
    4,16H,5-6H2,(H,12,14)(H,1
    3,15)(H2,11,17,18);
    GWOXOVVAPORITL-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)NCC(=O)NO)S(=O)(=O)N; N[S
    ](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1    		 N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide
    22993
    HY7
    CHEMBL2035633
    ZINC000084708263    		 1 C16 H17 Br N4 O2 InChI=1S/C16H17BrN4O2/c1-
    20-4-6-21(7-5-20)9-13-18-
    14-11-8-10(17)2-3-12(11)2
    3-15(14)16(22)19-13/h2-3,
    8H,4-7,9H2,1H3,(H,18,19,2
    2);
    OOINHKLROPYETD-UHFFFAOYSA-N    		 CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)
    N2; Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2
    )cc4; CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O
    )N2)Br    		 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
    22994
    HY8    		 4 C27 H38 N12 O9 InChI=1S/C27H38N12O9/c28-
    12(27(45)46)2-5-37(6-13-1
    7(41)19(43)25(47-13)38-10
    -35-15-21(29)31-8-33-23(1
    5)38)4-1-3-30-22-16-24(34
    -9-32-22)39(11-36-16)26-2
    0(44)18(42)14(7-40)48-26/
    h8-14,17-20,25-26,40-44H,
    1-7,28H2,(H,45,46)(H2,29,
    31,33)(H,30,32,34)/t12-,1
    3-,14-,17+,18+,19+,20+,25
    +,26-/m0/s1;
    BNMNWGQODJWABC-JIDNCIPASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @@H](O3)CN(CCCNc4c5c(ncn4)n(cn5)[C@@H]6[
    C@@H]([C@@H]([C@@H](O6)CO)O)O)CC[C@@H](C
    (=O)O)N)O)O)N; N[C@@H](CCN(CCCNc1ncnc2n(
    cnc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)
    C[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(
    N)ncnc56)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C
    (C(O3)CN(CCCNc4c5c(ncn4)n(cn5)C6C(C(C(O6
    )CO)O)O)CCC(C(=O)O)N)O)O)N; N[CH](CCN(CC
    CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[C
    H]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N
    )ncnc56)C(O)=O    		 (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
    22995
    HY9    		 1 C17 H30 N4 O6 InChI=1S/C17H30N4O6/c1-11
    (16(25)20-27)18-17(26)14(
    19-12(2)22)7-8-21(10-15(2
    3)24)9-13-5-3-4-6-13/h11,
    13-14,27H,3-10H2,1-2H3,(H
    ,18,26)(H,19,22)(H,20,25)
    (H,23,24)/t11-,14+/m1/s1;
    CZUXSTKXXAXBTE-RISCZKNCSA-N    		 CC(C(=O)NO)NC(=O)C(CCN(CC1CCCC1)CC(=O)O)
    NC(=O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCN(
    CC1CCCC1)CC(=O)O)NC(=O)C; C[C@@H](NC(=O)
    [C@H](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)
    NO; C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)=
    O)NC(C)=O)C(=O)NO    		 2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid
    22996
    HYA    		 2 C4 H9 N O5 InChI=1S/C4H9NO5/c6-1-2(7
    )3(8)4(9)5-10/h2-3,6-8,10
    H,1H2,(H,5,9)/t2-,3+/m1/s
    1;
    SJYJPXDRLWCEKB-GBXIJSLDSA-N    		 OC[CH](O)[CH](O)C(O)=NO; OC[C@@H](O)[C@H
    ](O)\C(O)=N\O; C(C(C(C(=NO)O)O)O)O; N(/O
    )=C(/O)C(O)C(O)CO; C([C@H]([C@@H](/C(=N/
    O)/O)O)O)O    		 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID
    22997
    HYB
    ZINC000058632598    		 1 C32 H42 N2 O5 S InChI=1S/C32H42N2O5S/c1-2
    2(2)29(31(37)33-27(20-35)
    18-23-12-7-6-8-13-23)34-3
    0(36)26(21-40(38,39)32(3,
    4)5)19-25-16-11-15-24-14-
    9-10-17-28(24)25/h6-17,22
    ,26-27,29,35H,18-21H2,1-5
    H3,(H,33,37)(H,34,36)/t26
    -,27+,29+/m1/s1;
    DRAZKRRTKFXIQX-XQFUHLNNSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC
    (=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C)
    (C)C; CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc
    12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc
    3ccccc3; CC(C)[C@H](NC(=O)[C@H](Cc1cccc2
    ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H]
    (CO)Cc3ccccc3; O=S(=O)(C(C)(C)C)CC(C(=O)
    NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc
    2ccc3; CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O
    )C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C    		 [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL
    22998
    HYC
    CHEMBL371948
    DB02323
    ZINC000024617412    		 1 C37 H51 N5 O7 InChI=1S/C37H51N5O7/c1-37
    -15-14-25-24-13-11-23(43)
    16-21(24)10-12-26(25)27(3
    7)17-22(33(37)47)8-6-4-2-
    3-5-7-9-29(44)48-18-28-31
    (45)32(46)36(49-28)42-20-
    41-30-34(38)39-19-40-35(3
    0)42/h11,13,16,19-20,22,2
    5-28,31-33,36,43,45-47H,2
    -10,12,14-15,17-18H2,1H3,
    (H2,38,39,40)/t22-,25+,26
    +,27-,28+,31+,32+,33-,36+
    ,37-/m0/s1;
    CKSDYJASHNGOOS-KTXOUVACSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]5[
    C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)
    O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)
    [C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H
    ]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@
    H]2O; O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C
    6O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH
    ]1C[CH](CCCCCCCCC(=O)OC[CH]5O[CH]([CH](O
    )[CH]5O)n6cnc7c(N)ncnc67)[CH]2O; CC12CCC
    3c4ccc(cc4CCC3C1CC(C2O)CCCCCCCCC(=O)OCC5
    C(C(C(O5)n6cnc7c6ncnc7N)O)O)O    		 O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE;
    EM-1745
    22999
    HYD    		 0 H O InChI=1/H2O/h1H2/p-1/fHO/
    h1h/q-1;
    XLYOFNOQVPJJNP-GDBKARAACO    		 [OH-] HYDROXY GROUP
    23000
    HYE
    ZINC000058638755    		 6 C15 H23 N O5 InChI=1S/C15H23NO5/c1-14(
    21)11(7-8-17)13(20)16-15(
    14,9-18)12(19)10-5-3-2-4-
    6-10/h3,5,9-12,17,19,21H,
    2,4,6-8H2,1H3,(H,16,20)/t
    10-,11+,12+,14+,15-/m1/s1;
    GHPZQFVQLPZKDP-FUQNVFFISA-N    		 C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H
    ]2CCCC=C2)O)CCO)O; CC1(C(C(=O)NC1(C=O)C(
    C2CCCC=C2)O)CCO)O; C[C]1(O)[CH](CCO)C(=O
    )N[C]1(C=O)[CH](O)[CH]2CCCC=C2; C[C@]1(O
    )[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@
    H]2CCCC=C2; O=CC1(NC(=O)C(C1(O)C)CCO)C(O
    )C2C=CCCC2    		 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde
    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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218