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 ";".

    • << < 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    17801 DRZ
    ZINC000002522549    		 0 C5 H11 O7 P InChI=1S/C5H11O7P/c6-2-1-
    4(7)5(8)3-12-13(9,10)11/h
    2,4-5,7-8H,1,3H2,(H2,9,10
    ,11)/t4-,5+/m0/s1;
    ALQNUOMIEBHXQG-CRCLSJGQSA-N    		 C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O; O=P
    (O)(O)OCC(O)C(O)CC=O; C(C=O)C(C(COP(=O)(
    O)O)O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)C
    C=O; O[CH](CO[P](O)(O)=O)[CH](O)CC=O    		 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
    17802 DS0
    ZINC000263621035    		 8 C3 H7 N2 O5 P InChI=1S/C3H7N2O5P/c4-2-1
    -9-5-3(2)10-11(6,7)8/h2H,
    1,4H2,(H2,6,7,8)/t2-/m1/s
    1;
    SFMNESRSKJTEMJ-UWTATZPHSA-N    		 N[CH]1CON=C1O[P](O)(O)=O; C1[C@H](C(=NO1
    )OP(=O)(O)O)N; O=P(O)(OC1=NOCC1N)O; C1C(
    C(=NO1)OP(=O)(O)O)N; N[C@@H]1CON=C1O[P](
    O)(O)=O    		 [(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate
    17803 DS1
    ZINC000021298001    		 1 C4 H5 N3 O InChI=1S/C4H5N3O/c5-4-6-1
    -3(8)2-7-4/h1-2,8H,(H2,5,
    6,7);
    NVYMOVCPYONOSF-UHFFFAOYSA-N    		 Nc1ncc(O)cn1; c1c(O)cnc(n1)N; c1c(cnc(n1
    )N)O    		 2-aminopyrimidin-5-ol
    17804 DS2
    ZINC000072107327    		 1 C27 H38 O5 InChI=1S/C27H38O5/c1-8-27
    (9-2,21-11-13-23(19(4)15-
    21)32-17-25(29)30)20-10-1
    2-22(18(3)14-20)31-16-24(
    28)26(5,6)7/h10-15,24,28H
    ,8-9,16-17H2,1-7H3,(H,29,
    30)/t24-/m0/s1;
    PMGXXWMCGADHQY-DEOSSOPVSA-N    		 CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)
    c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1ccc(c(c
    1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC
    (=O)O; CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c
    (C)c1)c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1c
    cc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC
    C(=O)O; O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O
    )C(C)(C)C)c(c2)C)(CC)CC    		 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
    17805 DS3
    ZINC000072106442    		 1 C30 H44 O5 InChI=1S/C30H44O5/c1-8-30
    (9-2,23-13-15-25(21(3)18-
    23)34-17-11-10-12-28(32)3
    3)24-14-16-26(22(4)19-24)
    35-20-27(31)29(5,6)7/h13-
    16,18-19,27,31H,8-12,17,2
    0H2,1-7H3,(H,32,33)/t27-/
    m0/s1;
    CWFBRPYCPUENQV-MHZLTWQESA-N    		 O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)
    (C)C)c(c2)C)(CC)CC; CCC(CC)(c1ccc(c(c1)C
    )OCCCCC(=O)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
    ; CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc
    (OC[CH](O)C(C)(C)C)c(C)c2; CCC(CC)(c1ccc
    (c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H
    ](C(C)(C)C)O; CCC(CC)(c1ccc(OCCCCC(O)=O)
    c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2    		 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
    17806 DS4
    CHEMBL2348358
    ZINC000059353868    		 1 C32 H31 F7 O3 InChI=1S/C32H31F7O3/c1-5-
    29(6-2,24-10-9-21(19(3)15
    -24)13-14-30(42,31(34,35)
    36)32(37,38)39)25-11-12-2
    6(20(4)16-25)22-7-8-23(18
    -28(40)41)27(33)17-22/h7-
    17,42H,5-6,18H2,1-4H3,(H,
    40,41)/b14-13+;
    URXAORZDUZDLDK-BUHFOSPRSA-N    		 CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)
    c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
    ; CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C(
    F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O
    )O; Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc
    (/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)
    CC; CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F
    )(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)C
    C(=O)O; CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F
    )C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O
    )=O)c(F)c3    		 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
    17807 DS5
    CHEMBL2365283
    ZINC000095595606    		 1 C29 H32 F6 O5 InChI=1S/C29H32F6O5/c1-5-
    26(6-2,22-9-11-24(19(4)16
    -22)40-17-23(36)10-12-25(
    37)38)21-8-7-20(18(3)15-2
    1)13-14-27(39,28(30,31)32
    )29(33,34)35/h7-9,11,15-1
    6,23,36,39H,5-6,10,12,17H
    2,1-4H3,(H,37,38)/t23-/m0
    /s1;
    BMRRFNRRIWOMAT-QHCPKHFHSA-N    		 CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1
    )c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2;
    CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F
    )(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O; CCC
    (CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)
    F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O; FC(
    F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CC
    C(=O)O)c(c2)C)(CC)CC)C(F)(F)F; CCC(CC)(c
    1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC
    (O)(C(F)(F)F)C(F)(F)F)c(C)c2    		 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
    17808 DS6
    ZINC000072142551    		 1 C31 H46 O5 InChI=1S/C31H46O5/c1-8-31
    (9-2,24-12-10-23(21(3)18-
    24)11-16-28(33)30(5,6)7)2
    5-13-15-27(22(4)19-25)36-
    20-26(32)14-17-29(34)35/h
    10,12-13,15,18-19,26,28,3
    2-33H,8-9,11,14,16-17,20H
    2,1-7H3,(H,34,35)/t26-,28
    -/m0/s1;
    YAAVVZVAZRPBGF-XCZPVHLTSA-N    		 CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c
    2ccc(OC[CH](O)CCC(O)=O)c(C)c2; CCC(CC)(c
    1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)
    OCC(CCC(=O)O)O; CCC(CC)(c1ccc(CC[C@H](O)
    C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=
    O)c(C)c2; CCC(CC)(c1ccc(c(c1)C)CC[C@@H](
    C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O
    )O; O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c
    2)C)CCC(O)C(C)(C)C)(CC)CC    		 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
    17809 DS7
    CHEMBL4636951
    ZINC000000158647    		 1 C8 H11 N O2 InChI=1S/C8H11NO2/c1-5-4-
    7(8(10)11)6(2)9(5)3/h4H,1
    -3H3,(H,10,11);
    JTEBLTWGSAXWEE-UHFFFAOYSA-N    		 Cn1c(C)cc(C(O)=O)c1C; Cn1c(c(C(O)=O)cc1C
    )C; Cc1cc(c(n1C)C)C(=O)O    		 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
    17810 DS8 12 C13 H24 O7 InChI=1S/C13H24O7/c1-6-11
    (16)13(18)12(17)9(19-6)3-
    7-2-8(5-14)20-10(15)4-7/h
    6-18H,2-5H2,1H3/t6-,7+,8-
    ,9-,10+,11+,12+,13+/m0/s1;
    ROOQANRWEBNDFF-VBFQFBHJSA-N    		 CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)O)O)O; C[
    C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@H]
    2C[C@H](O[C@H](C2)O)CO)O)O)O; C[CH]1O[CH
    ](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](C[C@@H]2C[C@H]
    (O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1
    O    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    17811 DS9
    CHEMBL4112930
    DB14769
    ZINC000150196116    		 6 C16 H15 F N4 O InChI=1S/C16H15FN4O/c1-16
    -3-2-4-21(16)7-11-13-12-9
    (15(22)20-19-11)5-8(17)6-
    10(12)18-14(13)16/h5-6,18
    H,2-4,7H2,1H3,(H,20,22)/t
    16-/m1/s1;
    DENYZIUJOTUUNY-MRXNPFEDSA-N    		 CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)
    F; C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2
    [nH]5)F; C[C@]12CCCN1CC3=NNC(=O)c4cc(F)c
    c5[nH]c2c3c45; C[C]12CCCN1CC3=NNC(=O)c4c
    c(F)cc5[nH]c2c3c45    		 (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
    17812 DSA
    ZINC000003872397    		 0 C25 H25 N3 O7 InChI=1S/C25H25N3O7/c1-11
    -10-28(16-9-17(29)21-13(1
    9(11)16)8-15(27-21)25(31)
    35-5)24(30)14-6-12-7-18(3
    2-2)22(33-3)23(34-4)20(12
    )26-14/h6-9,11,26-27,29H,
    10H2,1-5H3/t11-/m0/s1;
    JMVYAMWFXLCMJM-NSHDSACASA-N    		 COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1)
    C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC1CN
    (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc
    5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O)c1[nH]c
    2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5c(
    c4)cc(OC)c(OC)c5OC; O=C(N3c2cc(O)c1c(cc(
    C(=O)OC)n1)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC
    )c4n5; C[C@H]1CN(c2c1c3cc([nH]c3c(c2)O)C
    (=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC    		 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    (+)DUOCARMYCIN SA
    17813 DSB
    DB04560
    ZINC000003870974    		 7 C10 H14 O6 InChI=1S/C10H14O6/c11-7(3
    -5-9(13)14)1-2-8(12)4-6-1
    0(15)16/h1-6H2,(H,13,14)(
    H,15,16);
    DUAWJQCMZICMIK-UHFFFAOYSA-N    		 O=C(CCC(=O)CCC(=O)O)CCC(=O)O; OC(=O)CCC(
    =O)CCC(=O)CCC(O)=O; C(CC(=O)CCC(=O)O)C(=
    O)CCC(=O)O    		 4,7-DIOXOSEBACIC ACID
    17814 DSC
    DB07681    		 2 C12 H25 O3 S InChI=1S/C12H26O3S/c1-2-3
    -4-5-6-7-8-9-10-11-12-16(
    13,14)15/h2-12H2,1H3,(H,1
    3,14,15)/p-1;
    LDMOEFOXLIZJOW-UHFFFAOYSA-M    		 O=S(=O)([O-])CCCCCCCCCCCC; CCCCCCCCCCCC[
    S]([O-])(=O)=O; CCCCCCCCCCCCS(=O)(=O)[O-
    ]    		 DODECANESULFONATE ION
    17815 DSD
    DB03624
    ZINC000002046976    		 17 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-7(
    11)8(12-10(15)16)5-3-2-4-
    6-9(13)14/h7-8,12H,2-6,11
    H2,1H3,(H,13,14)(H,15,16)
    /t7-,8+/m0/s1;
    OQNJZSIPDMTUAJ-JGVFFNPUSA-N    		 C[CH](N)[CH](CCCCCC(O)=O)NC(O)=O; O=C(O)
    CCCCCC(NC(=O)O)C(N)C; CC(C(CCCCCC(=O)O)N
    C(=O)O)N; C[C@H](N)[C@@H](CCCCCC(O)=O)NC
    (O)=O; C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)
    O)N    		 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
    17816 DSE
    ZINC000014696239    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c1-5-3(2
    -6)4(7)8/h3,5-6H,2H2,1H3,
    (H,7,8)/t3-/m1/s1;
    PSFABYLDRXJYID-GSVOUGTGSA-N    		 CN[C@H](CO)C(=O)O; CN[CH](CO)C(O)=O; CN[
    C@H](CO)C(O)=O; O=C(O)C(NC)CO; CNC(CO)C(
    =O)O    		 N-METHYL-D-SERINE
    17817 DSF
    ZINC000003776875    		 5 C3 H2 F6 O InChI=1S/C3H2F6O/c4-1(3(7
    ,8)9)10-2(5)6/h1-2H/t1-/m
    1/s1;
    DPYMFVXJLLWWEU-PVQJCKRUSA-N    		 C(C(F)(F)F)(OC(F)F)F; ether; FC(F)O[CH](
    F)C(F)(F)F; [C@H](C(F)(F)F)(OC(F)F)F; FC
    (F)O[C@@H](F)C(F)(F)F    		 (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane;
    DESFLURANE
    17818 DSG
    CHEMBL1232369
    DB03943
    ZINC000001529313    		 13 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    8)9)1-3(6)7/h2H,1,5H2,(H2
    ,6,7)(H,8,9)/t2-/m1/s1;
    DCXYFEDJOCDNAF-UWTATZPHSA-N    		 C([C@H](C(=O)O)N)C(=O)N; O=C(N)CC(N)C(=O
    )O; N[C@H](CC(N)=O)C(O)=O; N[CH](CC(N)=O
    )C(O)=O; C(C(C(=O)O)N)C(=O)N    		 D-ASPARAGINE
    17819 DSH
    CHEMBL538693
    ZINC000005163039    		 8 C13 H20 N6 O3 S InChI=1S/C13H20N6O3S/c14-
    2-1-3-23-4-7-9(20)10(21)1
    3(22-7)19-6-18-8-11(15)16
    -5-17-12(8)19/h5-7,9-10,1
    3,20-21H,1-4,14H2,(H2,15,
    16,17)/t7-,9-,10-,13-/m1/
    s1;
    FUSRAALGPJJIRO-QYVSTXNMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)
    N; NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; NCCCSC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c
    2)C3OC(C(O)C3O)CSCCCN)N; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O
    )O)N    		 5'-S-(3-aminopropyl)-5'-thioadenosine
    17820 DSI
    ZINC000006468329    		 0 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c1-11
    -10-25(21(27)15-7-12-5-3-
    4-6-14(12)23-15)17-9-18(2
    6)20-13(19(11)17)8-16(24-
    20)22(28)29-2/h3-9,11,23-
    24,26H,10H2,1-2H3/t11-/m1
    /s1;
    SVXVQSGKGYZESS-LLVKDONJSA-N    		 O=C(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc
    4ccccc4n5)C; COC(=O)c1[nH]c2c(O)cc3N(C[C
    H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4; CC1CN
    (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc
    5ccccc5[nH]4; C[C@@H]1CN(c2c1c3cc([nH]c3
    c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4; CO
    C(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C
    (=O)c4[nH]c5ccccc5c4    		 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    (+)DUOCARMYCIN SA-INDOLE
    17821 DSJ
    ZINC000000157818    		 4 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5(10)
    7-3-2-6(9)4-8(7)11/h2-4,1
    1H,9H2,1H3;
    QQZFVONVJPXCSQ-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1O)N; c1(O)cc(ccc1C(=O)C)N
    ; CC(=O)c1ccc(N)cc1O    		 1-(4-amino-2-hydroxyphenyl)ethan-1-one
    17822 DSK
    CHEMBL1232371
    ZINC000058638465    		 1 C12 H25 O9 S InChI=1S/C12H25O9S/c13-1-
    5(15)10(19)12(21)11(20)7(
    17)4-22-3-6(16)9(18)8(22)
    2-14/h5-21H,1-4H2/q+1/t5-
    ,6+,7+,8+,9-,10+,11+,12+,
    22-/m0/s1;
    JWOANRNVWBCYDC-RRTSSKPOSA-N    		 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]
    ([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)CO)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C
    [S+]1C[CH](O)[CH](O)[CH]1CO; C1C(C(C([S+
    ]1CC(C(C(C(C(CO)O)O)O)O)O)CO)O)O; OC[C@H
    ](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[
    S@+]1C[C@@H](O)[C@H](O)[C@H]1CO    		 (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name)
    17823 DSL
    ZINC000062237514    		 6 C50 H83 O4 P InChI=1S/C50H83O4P/c1-41(
    2)21-12-22-42(3)23-13-24-
    43(4)25-14-26-44(5)27-15-
    28-45(6)29-16-30-46(7)31-
    17-32-47(8)33-18-34-48(9)
    35-19-36-49(10)37-20-38-5
    0(11)39-40-54-55(51,52)53
    /h21,23,25,27,29,31,33,35
    ,37,39H,12-20,22,24,26,28
    ,30,32,34,36,38,40H2,1-11
    H3,(H2,51,52,53)/b42-23+,
    43-25-,44-27-,45-29-,46-3
    1-,47-33-,48-35-,49-37-,5
    0-39-;
    XBEJBEIXLWRYBT-DJNGBRKISA-N    		 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\
    C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\
    C(C)=C/CC\C(C)=C/CO[P](O)(O)=O; CC(=CCC/
    C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O
    )/C)/C)/C)/C)/C)/C)/C)/C)/C)C; CC(C)=CCC
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O
    )=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)
    C)C)C)C)C)C)C)C    		 MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE
    17824 DSM
    CHEMBL72
    DB01151
    ZINC000001530611    		 21 C18 H22 N2 InChI=1S/C18H22N2/c1-19-1
    3-6-14-20-17-9-4-2-7-15(1
    7)11-12-16-8-3-5-10-18(16
    )20/h2-5,7-10,19H,6,11-14
    H2,1H3;
    HCYAFALTSJYZDH-UHFFFAOYSA-N    		 CNCCCN1c2ccccc2CCc3ccccc13; c1cc3c(cc1)C
    Cc2c(cccc2)N3CCCNC; CNCCCN1c2ccccc2CCc3c
    1cccc3    		 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE;
    Desipramine;
    Norpramin
    17825 DSN
    CHEMBL285123
    DB03929
    ZINC000000895342    		 34 C3 H7 N O3 InChI=1S/C3H7NO3/c4-2(1-5
    )3(6)7/h2,5H,1,4H2,(H,6,7
    )/t2-/m1/s1;
    MTCFGRXMJLQNBG-UWTATZPHSA-N    		 N[CH](CO)C(O)=O; C([C@H](C(=O)O)N)O; N[C
    @H](CO)C(O)=O; C(C(C(=O)O)N)O; O=C(O)C(N
    )CO    		 D-SERINE
    17826 DSO
    DB03031    		 4 C31 H45 N3 O3 S InChI=1S/C31H45N3O3S/c1-3
    4(2)28-13-9-12-27-26(28)1
    1-10-14-29(27)38(36,37)33
    -16-8-6-4-3-5-7-15-32-30(
    35)31-20-23-17-24(21-31)1
    9-25(18-23)22-31/h9-14,23
    -25,33H,3-8,15-22H2,1-2H3
    ,(H,32,35)/t23-,24+,25-,3
    1-;
    FZFMMSSQQXCBGM-HTNXFJBJSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(
    =O)C34CC5CC(C3)CC(C5)C4; CN(C)c1cccc2c1c
    ccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C
    C(C5)C3)C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc
    2)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5    		 ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE
    17827 DSP 0 C4 H7 N O4 InChI=1/C4H7NO4/c5-2(4(8)
    9)1-3(6)7/h2H,1,5H2,(H,6,
    7)(H,8,9)/t2-/m1/s1/f/h6,
    8H;
    CKLJMWTZIZZHCS-UNARHQRYDP    		 C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)=
    O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O
    )N)C(=O)O; O=C(O)CC(N)C(=O)O    		 D-ASPARTIC ACID
    17828 DSQ 11 C13 H24 O8 InChI=1S/C13H24O8/c1-5-10
    (16)13(19)12(18)7(20-5)2-
    6-3-9(15)21-8(4-14)11(6)1
    7/h5-19H,2-4H2,1H3/t5-,6+
    ,7-,8+,9+,10+,11-,12+,13+
    /m0/s1;
    DUFGPMLQNGKXRP-CRMQZNGFSA-N    		 CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)O)O)O)O; C
    [C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](C
    O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O; C[C
    H]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[
    CH](O)[CH](O)[CH]1O; C[C@H]1[C@H]([C@H](
    [C@@H]([C@@H](O1)C[C@@H]2C[C@@H](O[C@@H]
    ([C@H]2O)CO)O)O)O)O    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    17829 DSR
    ZINC000005888595    		 0 C6 H12 O3 S InChI=1S/C6H12O3S/c1-3-6(
    10)4(7)2-5(8)9-3/h3-8,10H
    ,2H2,1H3/t3-,4+,5-,6-/m1/
    s1;
    PYIPBDQDMFBTIQ-JGWLITMVSA-N    		 CC1C(C(CC(O1)O)O)S; C[C@@H]1[C@H]([C@H](
    C[C@@H](O1)O)O)S; C[CH]1O[CH](O)C[CH](O)
    [CH]1S; C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]
    1S; SC1C(OC(O)CC1O)C    		 2,6-dideoxy-4-thio-beta-D-allopyranose;
    2,6-dideoxy-4-thio-beta-D-allose;
    2,6-dideoxy-4-thio-D-allose;
    2,6-dideoxy-4-thio-allose
    17830 DSS
    DB02311
    ZINC000001731100    		 2 C3 H8 O S2 InChI=1S/C3H8OS2/c1-5-3-6
    (2)4/h3H2,1-2H3/t6-/m0/s1;
    OTKFCIVOVKCFHR-LURJTMIESA-N    		 CSCS(=O)C; (S)-sulfoxide; CSC[S@](C)=O;
    CSC[S@@](=O)C; CSC[S](C)=O    		 METHYL METHYLSULFINYLMETHYL SULFIDE
    17831 DST 101 C5 H12 O6 P2 S InChI=1S/C5H12O6P2S/c1-5(
    2)3-4-14-13(9,10)11-12(6,
    7)8/h3H,4H2,1-2H3,(H,9,10
    )(H2,6,7,8);
    ZWFWSISPSBLNGO-UHFFFAOYSA-N    		 CC(=CCSP(=O)(O)OP(=O)(O)O)C; CC(=CCS[P@@
    ](=O)(O)OP(=O)(O)O)C; OP(O)(=O)OP(O)(=O)
    SC\C=C(\C)C; CC(C)=CCS[P](O)(=O)O[P](O)(
    O)=O    		 DIMETHYLALLYL S-THIOLODIPHOSPHATE;
    DMASPP;
    DMAPP;
    DMADP;
    Dimethylallyl pyrophosphate;
    dimethylallyl diphosphate;
    isoprenyl pyrophosphate
    17832 DSU
    ZINC000016052022    		 3 C22 H40 O12 InChI=1S/C22H40O12/c1-3-4
    -5-6-7-8-9-10-14(24)31-11
    -13-15(25)19(29)22(12-23,
    33-13)34-21-18(28)16(26)1
    7(27)20(30-2)32-21/h13,15
    -21,23,25-29H,3-12H2,1-2H
    3/t13-,15-,16+,17+,18+,19
    +,20-,21-,22+/m1/s1;
    GCKKEFVHVGTJPT-PZOSHJPSSA-N    		 CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(
    C(O2)OC)O)O)O)O)O; CCCCCCCCCC(=O)OC[C@H]
    1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[
    C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O; CCCCC
    CCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)
    [CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCC
    CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)
    (CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2
    )OC)O)O)O)O)O; O=C(OCC2OC(OC1OC(OC)C(O)C
    (O)C1O)(CO)C(O)C2O)CCCCCCCCC    		 ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
    17833 DSV
    DB07683
    ZINC000053683149    		 1 C17 H17 N O4 S2 InChI=1S/C17H17NO4S2/c1-1
    0(2)16(17(19)20)18-24(21,
    22)11-7-8-13-12-5-3-4-6-1
    4(12)23-15(13)9-11/h3-10,
    16,18H,1-2H3,(H,19,20)/t1
    6-/m0/s1;
    RZWYSEXQXOXWKA-INIZCTEOSA-N    		 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc
    2c1; CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3c
    cccc23)c1)C(O)=O; CC(C)[C@@H](C(=O)O)NS(
    =O)(=O)c1ccc2c3ccccc3sc2c1; CC(C)[CH](N[
    S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O;
    O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(
    C)C    		 N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
    17834 DSX 0 C23 H31 N3 O4 S2 InChI=1/C23H31N3O4S2/c1-1
    5(2)12-17(18(22(28)26-30)
    14-32-20-10-7-11-31-20)21
    (27)25-19(23(29)24-3)13-1
    6-8-5-4-6-9-16/h4-11,15,1
    7-19,30H,12-14H2,1-3H3,(H
    ,24,29)(H,25,27)(H,26,28)
    /t17-,18+,19+/m1/s1/f/h24
    -26H;
    XFILPEOLDIKJHX-OOIVNDIFDV    		 CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c
    cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc
    s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N
    C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC
    (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N
    C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc
    cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC
    (C)C)[CH](CSc2sccc2)C(=O)NO    		 BATIMASTAT;
    BB-99
    17835 DSY
    DB07684
    ZINC000006388560    		 0 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-13
    (2)12-5-3-4-9-8-10(17(14,
    15)16)6-7-11(9)12/h3-8H,1
    -2H3,(H,14,15,16);
    VENHBDIMAAXWKI-UHFFFAOYSA-N    		 CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O; CN(C)
    c1cccc2c1ccc(c2)S(=O)(=O)O; O=S(=O)(O)c1
    ccc2c(c1)cccc2N(C)C    		 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
    17836 DSZ
    CHEMBL1163057
    ZINC000014967079    		 12 C14 H19 N7 O9 S InChI=1S/C14H19N7O9S/c15-
    5(1-7(22)23)13(26)20-31(2
    7,28)29-2-6-9(24)10(25)14
    (30-6)21-4-19-8-11(16)17-
    3-18-12(8)21/h3-6,9-10,14
    ,24-25H,1-2,15H2,(H,20,26
    )(H,22,23)(H2,16,17,18)/t
    5-,6+,9+,10+,14+/m0/s1;
    KMRBRMHHDAUXAY-UFIIOMENSA-N    		 N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@
    @H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N
    C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=
    O)NC(=O)[C@H](CC(=O)O)N)O)O)N; O=C(O)CC(
    N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3O    		 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
    17837 DT
    CHEMBL394429
    DB01643
    ZINC000001678872    		 19 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    GYOZYWVXFNDGLU-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2
    )COP(=O)(O)O    		 THYMIDINE-5'-MONOPHOSPHATE
    17838 DT0 1 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    15-4-1-11-24-29(45)37-17-
    6-3-13-25(42-32(35)36)30(
    46)38-18-8-14-27(43)39-21
    -23-10-7-9-22(19-23)20-28
    (44)40-26(31(47)41-24)12-
    2-5-16-34/h7,9-10,19,24-2
    6H,1-6,8,11-18,20-21,33-3
    4H2,(H,37,45)(H,38,46)(H,
    39,43)(H,40,44)(H,41,47)(
    H4,35,36,42)/t24-,25+,26-
    /m0/s1;
    YJXCERDQNKQGCK-NXCFDTQHSA-N    		 c1cc2cc(c1)CNC(=O)CCCNC(=O)C(CCCCNC(=O)C
    (NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N; [
    H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=
    O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCCNC1=
    O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)Cc2cccc(C
    NC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN
    )NC1=O)NC(N)=N)c2; NCCCC[C@@H]1NC(=O)Cc2
    cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C
    @H](CCCCN)NC1=O)NC(N)=N)c2    		 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
    17839 DT1
    CHEMBL206109
    DB07685
    ZINC000014948094    		 1 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    28(25,26)15-8-6-14(7-9-15
    )22-16-10-17(23-18-20-12-
    21-24(16)18)27-11-13-4-2-
    1-3-5-13/h6-10,12-13,22H,
    1-5,11H2,(H2,19,25,26);
    NMAZGYDYIYLSLJ-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCC
    C3)nc4ncnn24)cc1; O=S(=O)(N)c1ccc(cc1)Nc
    2cc(nc3ncnn23)OCC4CCCCC4    		 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    17840 DT2
    CHEMBL203569
    DB07686
    ZINC000014948100    		 1 C17 H21 N7 O2 S InChI=1S/C17H21N7O2S/c18-
    27(25,26)14-8-6-13(7-9-14
    )22-16-10-15(21-12-4-2-1-
    3-5-12)23-17-19-11-20-24(
    16)17/h6-12,22H,1-5H2,(H2
    ,18,25,26)(H,19,20,21,23);
    VPOGRVWIIVMWRI-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)
    (=O)N; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn
    23)NC4CCCCC4; N[S](=O)(=O)c1ccc(Nc2cc(NC
    3CCCCC3)nc4ncnn24)cc1    		 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    17841 DT3 1 C4 H9 O5 S2 InChI=1S/C4H10O5S2/c5-3(1
    -10)4(6)2-11(7,8)9/h3-6,1
    0H,1-2H2,(H,7,8,9)/p-1/t3
    -,4-/m1/s1;
    BJXWUWDPCVAQDI-QWWZWVQMSA-M    		 C([C@H]([C@@H](CS(=O)(=O)[O-])O)O)S; O[C
    @H](CS)[C@H](O)C[S]([O-])(=O)=O; C(C(C(C
    S(=O)(=O)[O-])O)O)S; O=S([O-])(=O)CC(O)C
    (O)CS; O[CH](CS)[CH](O)C[S]([O-])(=O)=O    		 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE
    17842 DT4
    CHEMBL380331
    DB07687    		 1 C17 H22 N8 O2 S InChI=1S/C17H22N8O2S/c18-
    11-1-3-12(4-2-11)22-15-9-
    16(25-17(24-15)20-10-21-2
    5)23-13-5-7-14(8-6-13)28(
    19,26)27/h5-12,23H,1-4,18
    H2,(H2,19,26,27)(H,20,21,
    22,24)/t11-,12-;
    LVRKQJAEQWVSCM-HAQNSBGRSA-N    		 N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S]
    (N)(=O)=O)n4ncnc4n2; c1cc(ccc1Nc2cc(nc3n
    2ncn3)NC4CCC(CC4)N)S(=O)(=O)N; N[CH]1CC[
    CH](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4
    ncnc4n2; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3nc
    nn23)NC4CCC(N)CC4    		 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
    17843 DT5
    CHEMBL203407
    DB07688
    ZINC000014948097    		 3 C17 H20 N6 O3 S InChI=1S/C17H20N6O3S/c18-
    27(24,25)14-8-6-12(7-9-14
    )21-15-10-16(22-17-19-11-
    20-23(15)17)26-13-4-2-1-3
    -5-13/h6-11,13,21H,1-5H2,
    (H2,18,24,25);
    RPJIMTALCNCQLV-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OC4C
    CCCC4; c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC
    4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OC
    3CCCCC3)nc4ncnn24)cc1    		 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
    17844 DT6
    ZINC000038792235    		 19 C10 H18 N2 O6 InChI=1S/C10H18N2O6/c1-4(
    14)11-7-6(3-13)18-10(17)8
    (9(7)16)12-5(2)15/h6-10,1
    3,16-17H,3H2,1-2H3,(H,11,
    14)(H,12,15)/t6-,7-,8-,9+
    ,10-/m1/s1;
    VNVBLPSANNIIQI-GRDBIXFFSA-N    		 CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1
    O)NC(=O)C)O)CO; CC(=O)N[C@H]1[C@H](O)O[C
    @H](CO)[C@@H](NC(C)=O)[C@@H]1O; CC(=O)NC
    1C(OC(C(C1O)NC(=O)C)O)CO; CC(=O)N[CH]1[C
    H](O)O[CH](CO)[CH](NC(C)=O)[CH]1O; O=C(N
    C1C(OC(O)C(NC(=O)C)C1O)CO)C    		 2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose;
    2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose;
    2,4-bisacetamido-2,4-dideoxy-beta-D-glucose;
    2,4-bisacetamido-2,4-dideoxy-D-glucose;
    2,4-bisacetamido-2,4-dideoxy-glucose
    17845 DT7
    CHEMBL1089044
    ZINC000036924410    		 2 C11 H16 N2 O4 S InChI=1S/C11H16N2O4S/c1-1
    6-10-5-8-3-4-13(18(12,14)
    15)7-9(8)6-11(10)17-2/h5-
    6H,3-4,7H2,1-2H3,(H2,12,1
    4,15);
    YDCHIXAESCPAOW-UHFFFAOYSA-N    		 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O; COc1cc
    2c(cc1OC)CN(CC2)S(=O)(=O)N; COc1cc2c(cc1
    OC)C[N@@](CC2)S(=O)(=O)N; O=S(=O)(N)N2Cc
    1c(cc(OC)c(OC)c1)CC2    		 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
    17846 DT8
    CHEMBL479863
    ZINC000024745003    		 1 C26 H31 Cl N6 O3 S InChI=1S/C26H31ClN6O3S/c1
    -32(2)26(36)14-4-6-18(29-
    23(34)21-12-15-10-16(27)5
    -7-17(15)28-21)20(11-14)3
    0-24(35)25-31-19-8-9-33(3
    )13-22(19)37-25/h5,7,10,1
    2,14,18,20,28H,4,6,8-9,11
    ,13H2,1-3H3,(H,29,34)(H,3
    0,35)/t14-,18-,20+/m0/s1;
    SZBHQQIIGORYND-ADLFWFRXSA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc
    5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2n
    c(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4
    [nH]c5ccc(Cl)cc5c4)C(=O)N(C)C; Clc1cc2cc
    (nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)
    c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2)C
    (=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5c
    c(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2nc(
    sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O
    )c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C    		 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    17847 DT9
    ZINC000049110145    		 1 C12 H18 N2 O4 S InChI=1S/C12H18N2O4S/c1-8
    -10-7-12(18-3)11(17-2)6-9
    (10)4-5-14(8)19(13,15)16/
    h6-8H,4-5H2,1-3H3,(H2,13,
    15,16)/t8-/m0/s1;
    GUJQIHRSATWPQA-QMMMGPOBSA-N    		 COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O;
    O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C; C
    Oc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O;
    C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)O
    C; CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC    		 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
    17848 DTA
    CHEMBL561654
    ZINC000016052163    		 2 C20 H24 N10 O6 S2 InChI=1S/C20H24N10O6S2/c2
    1-15-9-17(25-3-23-15)29(5
    -27-9)19-13(33)11(31)7(35
    -19)1-37-38-2-8-12(32)14(
    34)20(36-8)30-6-28-10-16(
    22)24-4-26-18(10)30/h3-8,
    11-14,19-20,31-34H,1-2H2,
    (H2,21,23,25)(H2,22,24,26
    )/t7-,8-,11-,12-,13-,14-,
    19-,20-/m1/s1;
    HYGRWPFOTXXMNB-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSSC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CSSC[CH]4O[CH]([CH](O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; n2c1c(
    ncnc1n(c2)C3OC(C(O)C3O)CSSCC6OC(n4c5ncnc
    (N)c5nc4)C(O)C6O)N; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CSSCC4C(C(C(O4)n5cnc6c5ncnc6N)O
    )O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6
    c(N)ncnc56)[C@@H](O)[C@H]3O    		 (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL];
    DI-(5'-THIOADENOSINE)
    17849 DTB
    CHEMBL1232381
    DB03775
    ZINC000094437777    		 31 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-7-
    8(12-10(15)11-7)5-3-2-4-6
    -9(13)14/h7-8H,2-6H2,1H3,
    (H,13,14)(H2,11,12,15)/t7
    -,8+/m0/s1;
    AUTOLBMXDDTRRT-JGVFFNPUSA-N    		 CC1C(NC(=O)N1)CCCCCC(=O)O; C[C@H]1[C@H](
    NC(=O)N1)CCCCCC(=O)O; C[C@@H]1NC(=O)N[C@
    @H]1CCCCCC(O)=O; C1(=O)NC(C(N1)C)CCCCCC(
    =O)O; C[CH]1NC(=O)N[CH]1CCCCCC(O)=O    		 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID;
    D-DESTHIOBIOTIN
    17850 DTC
    DB04392
    ZINC000012504328    		 26 C19 H12 O6 InChI=1S/C19H12O6/c20-16-
    10-5-1-3-7-14(10)24-18(22
    )12(16)9-13-17(21)11-6-2-
    4-8-15(11)25-19(13)23/h1-
    8,12-13H,9H2/t12-,13+;
    HIZKPJUTKKJDGA-BETUJISGSA-N    		 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4cccc
    c4OC3=O; O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(
    =O)Oc4ccccc4C3=O; O=C1Oc2ccccc2C(=O)[C@H
    ]1C[C@@H]3C(=O)Oc4ccccc4C3=O; O=C1c4cccc
    c4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3    		 BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE];
    DICOUMAROL
    17851 DTD
    DB01822
    ZINC000004095547    		 0 C4 H8 O2 S2 InChI=1S/C4H8O2S2/c5-3-1-
    7-8-2-4(3)6/h3-6H,1-2H2/t
    3-,4-/m0/s1;
    YPGMOWHXEQDBBV-IMJSIDKUSA-N    		 O[CH]1CSSC[CH]1O; C1[C@@H]([C@H](CSS1)O)
    O; OC1CSSCC1O; O[C@H]1CSSC[C@@H]1O; C1C(
    C(CSS1)O)O    		 DITHIANE DIOL
    17852 DTE
    ZINC000013386796    		 1 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -8-3-1-2-7-6(5-14-10(7)8)
    4-9(13)11(15)16/h1-3,5,9,
    14H,4,13H2,(H,15,16)/t9-/
    m1/s1;
    DMQFGLHRDFQKNR-SECBINFHSA-N    		 c1cc2c(c[nH]c2c(c1)Cl)C[C@H](C(=O)O)N; N
    [C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1cc
    2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](Cc1
    c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)Cc2
    c1cccc(Cl)c1nc2    		 7-CL-D-TRYPTOPHAN
    17853 DTF
    CHEMBL291678
    DB03276
    ZINC000029552795    		 1 C37 H45 N4 O7 P InChI=1S/C37H45N4O7P/c38-
    33(42)22-32-35(44)39-23-2
    6(20-30-12-7-10-28-9-2-3-
    13-31(28)30)8-6-11-29(27-
    16-14-25(15-17-27)24-49(4
    6,47)48)21-34(43)41-37(36
    (45)40-32)18-4-1-5-19-37/
    h2-3,6-7,9-17,26,29,32H,1
    ,4-5,8,18-24H2,(H2,38,42)
    (H,39,44)(H,40,45)(H,41,4
    3)(H2,46,47,48)/b11-6+/t2
    6-,29-,32-/m0/s1;
    RHYFMOCFCFUTNH-GZNVFMSSSA-N    		 c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC
    4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(
    =O)(O)O; NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(
    =O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34
    )c5ccc(C[P](O)(O)=O)cc5; NC(=O)C[C@@H]1N
    C(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](
    CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=
    O)cc5; c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@
    @H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC
    3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O; O=P(O)(O
    )Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC
    (=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5    		 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID
    17854 DTG
    CHEMBL1232385
    ZINC000000388597    		 0 C6 H12 O2 InChI=1S/C6H12O2/c1-6(2,3
    )4-5(7)8/h4H2,1-3H3,(H,7,
    8);
    MLMQPDHYNJCQAO-UHFFFAOYSA-N    		 CC(C)(C)CC(O)=O; CC(C)(C)CC(=O)O; O=C(O)
    CC(C)(C)C    		 DES-AMINO T-BUTYL GLYCINE
    17855 DTH
    CHEMBL1232386
    ZINC000001747073    		 9 C4 H9 N O3 InChI=1S/C4H9NO3/c1-2(6)3
    (5)4(7)8/h2-3,6H,5H2,1H3,
    (H,7,8)/t2-,3+/m0/s1;
    AYFVYJQAPQTCCC-STHAYSLISA-N    		 C[C@@H]([C@H](C(=O)O)N)O; C[C@H](O)[C@@H
    ](N)C(O)=O; O=C(O)C(N)C(O)C; CC(C(C(=O)O
    )N)O; C[CH](O)[CH](N)C(O)=O    		 D-THREONINE
    17856 DTI
    CHEMBL1232387
    ZINC000001715414    		 1 C5 H8 N S InChI=1S/C5H8NS/c1-5-3-7-
    4-6(5)2/h3-4H,1-2H3/q+1;
    RHRPPNDIWVFSRX-UHFFFAOYSA-N    		 s1cc([n+](c1)C)C; Cc1csc[n+]1C 3,4-DIMETHYLTHIAZOLIUM ION
    17857 DTJ 1 C33 H36 N6 O5 InChI=1S/C33H36N6O5/c1-33
    (2,3)23-11-8-21(9-12-23)3
    0(41)36-26-7-5-6-24(25(26
    )20-40)27-18-28(32(43)38(
    4)37-27)35-29-13-10-22(19
    -34-29)31(42)39-14-16-44-
    17-15-39/h5-13,18-19,40H,
    14-17,20H2,1-4H3,(H,34,35
    )(H,36,41);
    SXPUZMXHGHCZEG-UHFFFAOYSA-N    		 CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2
    )Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C;
    CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=
    NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C
    ; CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1
    =O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO    		 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
    17858 DTK 12 C14 H26 O8 InChI=1S/C14H26O8/c1-6-11
    (16)14(19)13(18)8(21-6)3-
    7-4-10(20-2)22-9(5-15)12(
    7)17/h6-19H,3-5H2,1-2H3/t
    6-,7+,8-,9+,10-,11+,12-,1
    3+,14+/m0/s1;
    ZKQNJYZBKMAROQ-UDZHPATASA-N    		 CO[C@@H]1C[C@@H](C[C@@H]2O[C@@H](C)[C@@H
    ](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)
    O1; CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)OC)O)O
    )O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)
    C[C@@H]2C[C@H](O[C@@H]([C@H]2O)CO)OC)O)O
    )O; CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[C
    H](O)[CH]2O)[CH](O)[CH](CO)O1    		 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
    17859 DTL
    DB03278
    ZINC000000895271    		 9 C4 H10 O4 InChI=1S/C4H10O4/c5-1-3(7
    )4(8)2-6/h3-8H,1-2H2/t3-,
    4-/m0/s1;
    UNXHWFMMPAWVPI-IMJSIDKUSA-N    		 OC[C@H](O)[C@@H](O)CO; OC[CH](O)[CH](O)C
    O; C([C@@H]([C@H](CO)O)O)O; C(C(C(CO)O)O
    )O    		 L-TREITOL
    17860 DTM
    CHEMBL32190
    DB02919
    ZINC000002047693    		 2 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c1-24
    (9-10-5-13(25-2)15(27-4)1
    4(6-10)26-3)11-7-12-16(19
    )22-18(20)23-17(12)21-8-1
    1/h5-8H,9H2,1-4H3,(H4,19,
    20,21,22,23);
    PUOZHLHNKHRTOW-UHFFFAOYSA-N    		 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)c(OC)c(OC
    )c3)C; COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)
    cc(OC)c1OC; CN(Cc1cc(c(c(c1)OC)OC)OC)c2c
    c3c(nc(nc3nc2)N)N    		 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
    17861 DTN 10 O4 S2 InChI=1S/H2O4S2/c1-5(2)6(
    3)4/h(H,1,2)(H,3,4)/p-2;
    GRWZHXKQBITJKP-UHFFFAOYSA-L    		 [O-]S(=O)S(=O)[O-]; [O-]S(=O)S([O-])=O;
    [O-][S](=O)[S]([O-])=O    		 DITHIONITE
    17862 DTO
    ZINC000006360530    		 3 C4 H10 O3 S2 InChI=1S/C4H10O3S2/c5-3(1
    -8)4(6)2-9-7/h3-8H,1-2H2/
    t3-,4-/m1/s1;
    MFLGZMZEMVZQCC-QWWZWVQMSA-N    		 OSC[C@@H](O)[C@H](O)CS; SCC(O)C(O)CSO; C
    (C(C(CSO)O)O)S; OSC[CH](O)[CH](O)CS; C([
    C@H]([C@@H](CSO)O)O)S    		 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
    17863 DTP
    CHEMBL335538
    DB03222
    ZINC000008215662    		 965 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-9-8-10(13-3-12-9)15(4-1
    4-8)7-1-5(16)6(25-7)2-24-
    29(20,21)27-30(22,23)26-2
    8(17,18)19/h3-7,16H,1-2H2
    ,(H,20,21)(H,22,23)(H2,11
    ,12,13)(H2,17,18,19)/t5-,
    6+,7+/m0/s1;
    SUYVUBYJARFZHO-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)
    N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1n
    c(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@H
    ]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)
    (=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)O
    P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O    		 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
    17864 DTQ
    CHEMBL127907
    DB03365
    ZINC000003828650    		 6 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c1-21
    -14-7-12-13(8-15(14)22-2)
    17-9-18-16(12)19-10-4-3-5
    -11(20)6-10/h3-9,20H,1-2H
    3,(H,17,18,19);
    BNDYIYYKEIXHNK-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC; n2c1c(
    cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3; COc1cc
    2c(cc1OC)ncnc2Nc3cccc(c3)O    		 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
    17865 DTR
    CHEMBL292303
    DB03225
    ZINC000000083317    		 16 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,6,9,13H,
    5,12H2,(H,14,15)/t9-/m1/s
    1;
    QIVBCDIJIAJPQS-SECBINFHSA-N    		 O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c
    [nH]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc
    12)C(O)=O; N[C@H](Cc1c[nH]c2ccccc12)C(O)
    =O; c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N    		 D-TRYPTOPHAN
    17866 DTS
    ZINC000008615085    		 1 C14 H12 O3 S InChI=1S/C14H12O3S/c15-14
    (16)13-9-5-4-6-11(13)10-1
    8(17)12-7-2-1-3-8-12/h1-9
    H,10H2,(H,15,16)/t18-/m0/
    s1;
    NNURJXUOUNBQCY-SFHVURJKSA-N    		 c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O; OC(=O)c1
    ccccc1C[S@](=O)c2ccccc2; OC(=O)c1ccccc1C
    [S](=O)c2ccccc2; c1cc(ccc1)S(Cc2ccccc2C(
    =O)O)=O    		 2-{[(S)-phenylsulfinyl]methyl}benzoic acid;
    2-{[(S)-benzenesulfinyl]methyl}benzoic acid
    17867 DTT
    CHEMBL406270
    DB04447
    ZINC000000895149    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4-/m0/s1;
    VHJLVAABSRFDPM-IMJSIDKUSA-N    		 O[C@@H](CS)[C@@H](O)CS; O[CH](CS)[CH](O)
    CS; C(C(C(CS)O)O)S; C([C@@H]([C@H](CS)O)
    O)S; SCC(O)C(O)CS    		 2,3-DIHYDROXY-1,4-DITHIOBUTANE;
    1,4-DITHIOTHREITOL
    17868 DTU
    CHEMBL1232391
    DB01692
    ZINC000012341762    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4+;
    VHJLVAABSRFDPM-ZXZARUISSA-N    		 C([C@H]([C@H](CS)O)O)S; O[C@H](CS)[C@@H]
    (O)CS; O[CH](CS)[CH](O)CS; C(C(C(CS)O)O)
    S; SCC(O)C(O)CS    		 (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
    17869 DTV
    CHEMBL1232392
    DB02184
    ZINC000003852211    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-3(1
    -7)4(6)2-8/h3-8H,1-2H2/t3
    -,4-/m1/s1;
    VHJLVAABSRFDPM-QWWZWVQMSA-N    		 C([C@H]([C@@H](CS)O)O)S; O[CH](CS)[CH](O
    )CS; O[C@H](CS)[C@H](O)CS; C(C(C(CS)O)O)
    S; SCC(O)C(O)CS    		 (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
    17870 DTW 1 C14 H21 N10 O4 S InChI=1S/C14H20N10O4S/c15
    -11-8-12(19-5-18-11)24(14
    (21-8)29-3-1-2-7(25)22-16
    )13-10(27)9(26)6(28-13)4-
    20-23-17/h5-6,9-10,13,16,
    26-27H,1-4H2,(H4,15,17,18
    ,19,20)/p+1/t6-,9-,10-,13
    -/m1/s1;
    PSBUMRASHOCLGO-ZRFIDHNTSA-O    		 c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N; c1n
    c(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)C
    N=[N+]=N)O)O)N; NNC(=O)CCCSc1nc2c(N)ncnc
    2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O; N
    NC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](
    CN=[N+]=N)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
    17871 DTX
    CHEMBL1453
    DB04177
    ZINC000003875959    		 4 C23 H34 O4 InChI=1S/C23H34O4/c1-21-8
    -5-16(24)12-15(21)3-4-19-
    18(21)6-9-22(2)17(7-10-23
    (19,22)26)14-11-20(25)27-
    13-14/h11,15-19,24,26H,3-
    10,12-13H2,1-2H3/t15-,16+
    ,17-,18+,19-,21+,22-,23+/
    m1/s1;
    XZTUSOXSLKTKJQ-CESUGQOBSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(
    C)[CH](CC[C]34O)C5=CC(=O)OC5; CC12CCC(CC
    1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O; C
    [C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C
    C[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5; C
    [C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC
    [C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
    ; O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)C
    CC3(C)C5CC4)C    		 DIGITOXIGENIN;
    4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
    17872 DTY
    CHEMBL1076637
    DB03839
    ZINC000000002234    		 25 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(9
    (12)13)5-6-1-3-7(11)4-2-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m1/s1;
    OUYCCCASQSFEME-MRVPVSSYSA-N    		 O=C(O)C(N)Cc1ccc(O)cc1; N[C@H](Cc1ccc(O)
    cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)O; N[CH
    ](Cc1ccc(O)cc1)C(O)=O; c1cc(ccc1C[C@H](C
    (=O)O)N)O    		 D-TYROSINE
    17873 DTZ 6 H2 S2 Zn InChI=1S/2H2S.Zn/h2*1H2;/
    q;;+2/p-2;
    KEQKAMYELZXRRN-UHFFFAOYSA-L    		 S[Zn]S zinc(II)hydrogensulfide
    17874 DU
    CHEMBL211312
    DB03800
    ZINC000004228260    		 33 C9 H13 N2 O8 P InChI=1S/C9H13N2O8P/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8,12H,3-4H2,(H
    ,10,13,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    JSRLJPSBLDHEIO-SHYZEUOFSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=
    O)NC2=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO
    P(=O)(O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC(
    =O)NC2=O)COP(=O)(O)O)O; O[C@H]1C[C@@H](O
    [C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O; C1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O    		 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    17875 DU0 135 C32 H52 O5 InChI=1S/C32H52O5/c1-20-7
    -13-32(36-19-20)21(2)29-2
    8(37-32)16-27-25-6-5-23-1
    5-24(35-14-10-22(17-33)18
    -34)8-11-30(23,3)26(25)9-
    12-31(27,29)4/h5,20-22,24
    -29,33-34H,6-19H2,1-4H3/t
    20-,21+,24+,25-,26+,27+,2
    8+,29+,30+,31+,32-/m1/s1;
    GFDJQXOBWHMOSQ-LEZUHYJESA-N    		 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C
    [CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)
    OCCC(CO)CO; C[C@@H]1CC[C@@]2(OC1)O[C@H]3
    C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H
    ]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO; C
    C1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(
    C6)OCCC(CO)CO)C)C)C)OC1; C[C@@H]1CC[C@@]
    2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C
    C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC
    C(CO)CO)C)C)C)OC1    		 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
    17876 DU1
    CHEMBL144360
    ZINC000036113832    		 2 C24 H30 F N5 O5 S InChI=1S/C24H30FN5O5S/c1-
    2-14-30-23(32)19-21(28-20
    (27-19)16-7-4-3-5-8-16)29
    (24(30)33)15-6-13-26-22(3
    1)17-9-11-18(12-10-17)36(
    25,34)35/h9-12,16H,2-8,13
    -15H2,1H3,(H,26,31)(H,27,
    28);
    KAJVJPLKXGLLDA-UHFFFAOYSA-N    		 O=C3N(CCCNC(=O)c1ccc(cc1)S(=O)(F)=O)c2nc
    (nc2C(N3CCC)=O)C4CCCCC4; CCCN1C(=O)N(CCC
    NC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3
    C1=O)C4CCCCC4; CCCN1C(=O)c2c(nc([nH]2)C3
    CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=
    O)F    		 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride
    17877 DU2 3 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c1-24
    -10-8-21-19(24)18(13-5-3-
    2-4-6-13)22-12-15-14(26)1
    1-17(29-15)25-9-7-16(27)2
    3-20(25)28/h2-10,14-15,17
    -18,22,26H,11-12H2,1H3,(H
    ,23,27,28)/t14-,15+,17+,1
    8?/m0/s1;
    KPWKGDCQLFIJMC-URHIDPGUSA-N    		 Cn1ccnc1C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O
    )NC4=O)O; Cn1ccnc1[C@H](NC[C@H]2O[C@H](C
    [C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4; O=C1N
    C(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4n
    ccn4C; Cn1ccnc1C(c2ccccc2)NC[C@@H]3[C@H]
    (C[C@@H](O3)N4C=CC(=O)NC4=O)O; Cn1ccnc1[
    CH](NC[CH]2O[CH](C[CH]2O)N3C=CC(=O)NC3=O
    )c4ccccc4    		 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine
    17878 DU3
    CHEMBL2420340
    ZINC000095920839    		 3 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c26-1
    7-13-20(25-12-11-19(27)24
    -22(25)28)29-18(17)14-23-
    21(15-7-3-1-4-8-15)16-9-5
    -2-6-10-16/h1-12,17-18,20
    -21,23,26H,13-14H2,(H,24,
    27,28)/t17-,18+,20+/m0/s1;
    JJVBLAPDVHVENR-NLWGTHIKSA-N    		 c1ccc(cc1)C(c2ccccc2)NC[C@@H]3[C@H](C[C@
    @H](O3)N4C=CC(=O)NC4=O)O; O[CH]1C[CH](O[
    CH]1CNC(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=
    O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3cc
    ccc3)c4ccccc4; O[C@H]1C[C@@H](O[C@@H]1CN
    C(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=O; c1c
    cc(cc1)C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O)
    NC4=O)O    		 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
    17879 DU4
    ZINC000095920595    		 4 C23 H25 N3 O4 InChI=1S/C23H25N3O4/c1-25
    (22(16-8-4-2-5-9-16)17-10
    -6-3-7-11-17)15-19-18(27)
    14-21(30-19)26-13-12-20(2
    8)24-23(26)29/h2-13,18-19
    ,21-22,27H,14-15H2,1H3,(H
    ,24,28,29)/t18-,19+,21+/m
    0/s1;
    GMULPQZINUAVEX-QKNQBKEWSA-N    		 CN(C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O)C
    (c3ccccc3)c4ccccc4; O=C1NC(=O)N(C=C1)C2O
    C(C(O)C2)CN(C(c3ccccc3)c4ccccc4)C; C[N@]
    (C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=
    O)O)C(c3ccccc3)c4ccccc4; CN(C[C@H]1O[C@H
    ](C[C@@H]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c
    4ccccc4; CN(CC1C(CC(O1)N2C=CC(=O)NC2=O)O
    )C(c3ccccc3)c4ccccc4    		 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
    17880 DU5
    CHEMBL4544573    		 1 C23 H26 N4 O InChI=1S/C23H26N4O/c28-23
    (20-8-2-1-3-9-20)25-12-6-
    14-26-15-17-27(18-16-26)2
    2-21-10-5-4-7-19(21)11-13
    -24-22/h1-5,7-11,13H,6,12
    ,14-18H2,(H,25,28);
    FJTUELRAUXXLBI-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4c
    cn3; O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4
    ccccc4    		 ~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
    17881 DU6
    CHEMBL4591006    		 2 C19 H15 N5 O S InChI=1S/C19H15N5OS/c20-9
    -14-3-6-15(7-4-14)23-18(2
    5)21-10-17-11-22-19-24(17
    )16(12-26-19)8-5-13-1-2-1
    3/h3-4,6-7,11-13H,1-2,10H
    2,(H2,21,23,25);
    JCNMORLJVKCDDB-UHFFFAOYSA-N    		 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)
    C#N; c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)
    C#CC4CC4    		 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
    17882 DU7
    CHEMBL1723906
    ZINC000000039463    		 1 C5 H6 Cl N3 InChI=1S/C5H6ClN3/c1-3-2-
    4(6)9-5(7)8-3/h2H,1H3,(H2
    ,7,8,9);
    NPTGVVKPLWFPPX-UHFFFAOYSA-N    		 c1(N)nc(Cl)cc(n1)C; Cc1cc(Cl)nc(N)n1; Cc
    1cc(nc(n1)N)Cl    		 4-chloro-6-methylpyrimidin-2-amine
    17883 DU8 1 C13 H16 N8 O5 S InChI=1S/C13H16N8O5S/c14-
    10-7-11(17-4-16-10)21(13(
    19-7)27-2-1-6(22)23)12-9(
    25)8(24)5(26-12)3-18-20-1
    5/h4-5,8-9,12,24-25H,1-3H
    2,(H,22,23)(H2,14,16,17)/
    t5-,8-,9-,12-/m1/s1;
    HSUVCMYSEUNGIN-JJNLEZRASA-N    		 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@
    @H](O)[C@H]3O)c(SCCC(O)=O)nc12; c1nc(c2c
    (n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CN=[N+]=[N-])O)O)N; c1nc(c2c(n
    1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N
    -])O)O)N; Nc1ncnc2n([CH]3O[CH](CN=[N+]=[
    N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12    		 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
    17884 DU9
    CHEMBL4449082    		 1 C27 H35 F N6 O3 InChI=1S/C27H35FN6O3/c1-1
    6-14-34(15-17(2)37-16)18-
    12-20(28)22-21(13-18)32(4
    )25(36)27(22)7-10-33(11-8
    -27)26-29-23-19(24(35)30-
    26)6-5-9-31(23)3/h12-13,1
    6-17H,5-11,14-15H2,1-4H3,
    (H,29,30,35)/t16-,17+;
    KZUPFZKALLNBBV-CALCHBBNSA-N    		 C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C
    )C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
    ; C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F)
    C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)
    N3C; CC1CN(CC(O1)C)c2cc3c(c(c2)F)C4(CCN(
    CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C; C[
    CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O
    )C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5    		 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
    17885 DUA
    CHEMBL377582
    ZINC000013673354    		 6 C28 H27 N3 O4 InChI=1S/C28H27N3O4/c32-2
    3-18-26(31-17-16-25(33)30
    -27(31)34)35-24(23)19-29-
    28(20-10-4-1-5-11-20,21-1
    2-6-2-7-13-21)22-14-8-3-9
    -15-22/h1-17,23-24,26,29,
    32H,18-19H2,(H,30,33,34)/
    t23-,24+,26+/m0/s1;
    TUZNCXRMWDUVNX-BFLUCZKCSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)(c3c
    cccc3)c4ccccc4)N5C=CC(=O)NC5=O; c1ccc(cc
    1)C(c2ccccc2)(c3ccccc3)NCC4C(CC(O4)N5C=C
    C(=O)NC5=O)O; O[CH]1C[CH](O[CH]1CNC(c2cc
    ccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O;
    c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NC[C@@H]
    4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)O; O=C
    1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)(
    c4ccccc4)c5ccccc5    		 2',5'-dideoxy-5'-(tritylamino)uridine
    17886 DUB
    CHEMBL282597
    ZINC000000164836    		 4 C6 H4 Cl2 O InChI=1S/C6H4Cl2O/c7-4-2-
    1-3-5(8)6(4)9/h1-3,9H;
    HOLHYSJJBXSLMV-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)O)Cl; Oc1c(Cl)cccc1Cl 2,6-dichlorophenol
    17887 DUC
    DB01849
    ZINC000000895228    		 10 C4 H6 N2 O2 InChI=1S/C4H6N2O2/c7-3-1-
    2-5-4(8)6-3/h1-2H2,(H2,5,
    6,7,8);
    OIVLITBTBDPEFK-UHFFFAOYSA-N    		 O=C1CCNC(=O)N1; O=C1NC(=O)NCC1; C1CNC(=O
    )NC1=O    		 DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE;
    DIHYDROURACIL
    17888 DUD
    CHEMBL9519
    DB03413
    ZINC000008217150    		 0 C9 H14 N2 O11 P2 InChI=1S/C9H14N2O11P2/c12
    -5-3-8(11-2-1-7(13)10-9(1
    1)14)21-6(5)4-20-24(18,19
    )22-23(15,16)17/h1-2,5-6,
    8,12H,3-4H2,(H,18,19)(H,1
    0,13,14)(H2,15,16,17)/t5-
    ,6+,8+/m0/s1;
    QHWZTVCCBMIIKE-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O
    )(O)O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )NC(=O)C=C1)CC2O; O[CH]1C[CH](O[CH]1CO[P
    ](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[
    C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P](
    O)(O)=O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H](
    O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)OP(=
    O)(O)O)O    		 DEOXYURIDINE-5'-DIPHOSPHATE
    17889 DUE 2 C26 H28 N6 O6 S2 InChI=1S/C26H28N6O6S2/c27
    -14-15-3-5-16(6-4-15)18-1
    2-17-7-10-38-22(17)21(13-
    18)40(36,37)32-19-8-11-39
    -23(19)24(33)31-20(25(34)
    35)2-1-9-30-26(28)29/h3-8
    ,10-13,20,32H,1-2,9,14,27
    H2,(H,31,33)(H,34,35)(H4,
    28,29,30)/t20-/m0/s1;
    PVMUKISUHFBKET-FQEVSTJZSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(
    ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4)
    CN; NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=
    O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O;
    NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc
    4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O; c1
    cc(ccc1CN)c2cc3ccoc3c(c2)S(=O)(=O)Nc4ccs
    c4C(=O)NC(CCCNC(=N)N)C(=O)O    		 (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
    17890 DUG
    ZINC000050161323    		 0 C8 H6 Cl F O3 InChI=1S/C8H6ClFO3/c9-6-3
    -5(1-2-7(6)10)13-4-8(11)1
    2/h1-3H,4H2,(H,11,12);
    JHDKSQRVPAURMA-UHFFFAOYSA-N    		 OC(=O)COc1ccc(F)c(Cl)c1; c1cc(c(cc1OCC(=
    O)O)Cl)F; Fc1ccc(cc1Cl)OCC=O    		 (3-chloro-4-fluorophenoxy)acetaldehyde
    17891 DUH
    CHEMBL4173846    		 1 C20 H11 F4 N3 O2 InChI=1S/C20H11F4N3O2/c21
    -14-12(10-6-2-1-3-7-10)15
    (22)17(24)18(16(14)23)25-
    19(28)13-11-8-4-5-9-27(11
    )26-20(13)29/h1-9H,(H,25,
    28)(H,26,29);
    JIIXZPWFDKPNKW-UHFFFAOYSA-N    		 Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)
    c4ccccc4; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=
    O)c3c4ccccn4nc3O)F)F    		 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
    17892 DUI
    CHEMBL1788309
    ZINC000001997125    		 2 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-7
    -3-1-2-6-10(7)13(20)16(12
    (6)19)8-4-5-9(17)15-11(8)
    18/h1-3,8H,4-5,14H2,(H,15
    ,17,18)/t8-/m1/s1;
    UVSMNLNDYGZFPF-MRVPVSSYSA-N    		 O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O; c1
    cc2c(c(c1)N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC
    3=O; Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O)
    C(=O)c12; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3
    =O)C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C
    3CCC(=O)NC3=O    		 4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
    17893 DUK
    ZINC000012789069    		 4 C14 H12 Cl N5 O2 S InChI=1S/C14H12ClN5O2S/c1
    -7(11(16)21)23-14-18-12-1
    0(13(22)19-14)6-17-20(12)
    9-4-2-3-8(15)5-9/h2-7H,1H
    3,(H2,16,21)(H,18,19,22)/
    t7-/m1/s1;
    NASYEGAVCTZSDO-SSDOTTSWSA-N    		 C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)
    C(N)=O; O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)
    ncc2C(N3)=O; CC(C(=O)N)SC1=Nc2c(cnn2c3cc
    cc(c3)Cl)C(=O)N1; C[C@H](C(=O)N)SC1=Nc2c
    (cnn2c3cccc(c3)Cl)C(=O)N1; C[C@@H](SC1=N
    c2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O    		 (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
    17894 DUL
    CHEMBL4587512
    ZINC000230472883    		 1 C13 H13 N O S2 InChI=1S/C13H13NOS2/c1-2-
    16-10-5-3-4-9(8-10)11-6-7
    -12(17-11)13(14)15/h3-8H,
    2H2,1H3,(H2,14,15);
    TYROLWYYLFWJEG-UHFFFAOYSA-N    		 CCSc1cccc(c1)c2sc(cc2)C(N)=O; CCSc1cccc(
    c1)c2ccc(s2)C(=O)N    		 5-(3-ethylsulfanylphenyl)thiophene-2-carboxamide
    17895 DUM 0 X ;
    		 * DUMMY ATOMS
    17896 DUN
    DB03641    		 10 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c13
    -5-3-8(12-2-1-7(14)10-9(1
    2)15)22-6(5)4-21-24(19,20
    )11-23(16,17)18/h1-2,5-6,
    8,13H,3-4H2,(H,10,14,15)(
    H4,11,16,17,18,19,20)/t5-
    ,6+,8+/m0/s1;
    COFNIXBQVWFHTR-SHYZEUOFSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(O)
    =O)N2C=CC(=O)NC2=O; C1C(C(OC1N2C=CC(=O)N
    C2=O)COP(=O)(NP(=O)(O)O)O)O; C1[C@@H]([C
    @H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(N
    P(=O)(O)O)O)O; O=P(O)(O)NP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)CC2O; O[C@H]1C[C@@H](O
    [C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC
    (=O)NC2=O    		 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE;
    2,4(1H,3H)-PYRIMIDINEDIONE;
    1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
    17897 DUO
    ZINC000003872392    		 0 C26 H27 N3 O8 InChI=1S/C26H27N3O8/c1-11
    -10-29(14-9-15(30)20-18(1
    7(11)14)23(31)26(2,28-20)
    25(33)37-6)24(32)13-7-12-
    8-16(34-3)21(35-4)22(36-5
    )19(12)27-13/h7-9,11,27-2
    8,30H,10H2,1-6H3/t11-,26-
    /m1/s1;
    WQAYQZWERWNDPV-RPHGYIDUSA-N    		 COC(=O)[C]1(C)Nc2c(O)cc3N(C[CH](C)c3c2C1
    =O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC
    1CN(c2c1c3c(c(c2)O)NC(C3=O)(C)C(=O)OC)C(
    =O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O)
    [C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C
    (=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; C[C@@H
    ]1CN(c2c1c3c(c(c2)O)N[C@@](C3=O)(C)C(=O)
    OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; O=
    C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C(
    C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5    		 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
    DUOCARMYCIN A
    17898 DUP
    CHEMBL1232397
    DB01965    		 222 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c13
    -5-3-8(12-2-1-7(14)10-9(1
    2)15)24-6(5)4-23-26(16,17
    )11-27(18,19)25-28(20,21)
    22/h1-2,5-6,8,13H,3-4H2,(
    H,10,14,15)(H2,20,21,22)(
    H3,11,16,17,18,19)/t5-,6+
    ,8+/m0/s1;
    XZLLMTSKYYYJLH-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(
    O)OP(=O)(O)O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N
    2C=CC(=O)NC2=O; C1[C@@H]([C@H](O[C@H]1N2
    C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP
    (=O)(O)O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)
    (=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC
    2=O; O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N
    1C(=O)NC(=O)C=C1)CC2O    		 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
    17899 DUQ
    ZINC000071316960    		 5 C30 H31 N3 O5 InChI=1S/C30H31N3O5/c34-2
    0-18-31-28(36)23(22-33-19
    -16-27(35)32-29(33)37)17-
    21-38-30(24-10-4-1-5-11-2
    4,25-12-6-2-7-13-25)26-14
    -8-3-9-15-26/h1-16,19,23,
    34H,17-18,20-22H2,(H,31,3
    6)(H,32,35,37)/t23-/m0/s1;
    POOIRAMVDDLAIT-QHCPKHFHSA-N    		 OCCNC(=O)[CH](CCOC(c1ccccc1)(c2ccccc2)c3
    ccccc3)CN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2c
    cccc2)(c3ccccc3)OCC[C@@H](CN4C=CC(=O)NC4
    =O)C(=O)NCCO; c1ccc(cc1)C(c2ccccc2)(c3cc
    ccc3)OCCC(CN4C=CC(=O)NC4=O)C(=O)NCCO; OC
    CNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3
    ccccc3)CN4C=CC(=O)NC4=O    		 (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide;
    5'-TRITYLATED DEOXYURIDINE ANALOGUE
    17900 DUR
    CHEMBL353955
    DB02256
    ZINC000000155696    		 126 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c12-4-
    6-5(13)3-8(16-6)11-2-1-7(
    14)10-9(11)15/h1-2,5-6,8,
    12-13H,3-4H2,(H,10,14,15)
    /t5-,6+,8+/m0/s1;
    MXHRCPNRJAMMIM-SHYZEUOFSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO; C1C(C(O
    C1N2C=CC(=O)NC2=O)CO)O; OC[CH]1O[CH](C[C
    H]1O)N2C=CC(=O)NC2=O; OC[C@H]1O[C@H](C[C
    @@H]1O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H](O
    [C@H]1N2C=CC(=O)NC2=O)CO)O    		 2'-DEOXYURIDINE
    17901 DUS
    ZINC000584905550    		 1 C9 H12 N2 O8 S InChI=1S/C9H12N2O8S/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8,12H,3-4H2,(H
    ,10,13,14)(H,15,16,17)/t5
    -,6+,8+/m0/s1;
    NVGOTALEIZLWEI-SHYZEUOFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    S(=O)(=O)O)O; C1C(C(OC1N2C=CC(=O)NC2=O)C
    OS(=O)(=O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO
    [S](O)(=O)=O)N2C=CC(=O)NC2=O; O[CH]1C[CH
    ](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O;
    O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O    		 2'-deoxy-5'-O-sulfouridine;
    2'-deoxyuridine-5'-monosulfate
    17902 DUT
    CHEMBL374361
    DB02333
    ZINC000008215971    		 115 C9 H15 N2 O14 P3 InChI=1S/C9H15N2O14P3/c12
    -5-3-8(11-2-1-7(13)10-9(1
    1)14)23-6(5)4-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-2,5-6,8,12H,3-4H2,(
    H,18,19)(H,20,21)(H,10,13
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    AHCYMLUZIRLXAA-SHYZEUOFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    [P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O; C1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)
    NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(
    =O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)CC2O    		 DEOXYURIDINE-5'-TRIPHOSPHATE
    17903 DUU 2 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    16-4-1-8-24-29(45)37-18-6
    -3-10-25(42-32(35)36)30(4
    6)38-19-7-11-27(43)39-21-
    23-14-12-22(13-15-23)20-2
    8(44)40-26(31(47)41-24)9-
    2-5-17-34/h12-15,24-26H,1
    -11,16-21,33-34H2,(H,37,4
    5)(H,38,46)(H,39,43)(H,40
    ,44)(H,41,47)(H4,35,36,42
    )/t24-,25+,26-/m0/s1;
    NYYOECQKOMJJPT-NXCFDTQHSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2c
    cc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N
    )=N)cc2; c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)
    NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)C
    CCCN; [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@
    H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)
    CCCNC1=O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)[C
    H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C
    H](CCCCNC1=O)NC(N)=N)cc2    		 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
    17904 DUV 1 C8 H10 O3 InChI=1S/C8H10O3/c1-2-3-4
    -5-7(6-9)8(10)11/h1,6-7H,
    3-5H2,(H,10,11)/t7-/m1/s1;
    XEBGKYCHRCIWRY-SSDOTTSWSA-N    		 C#CCCC[C@H](C=O)C(=O)O; OC(=O)[C@H](CCCC
    #C)C=O; OC(=O)[CH](CCCC#C)C=O; C#CCCCC(C
    =O)C(=O)O    		 (2R)-2-methanoylhept-6-ynoic acid
    17905 DUW 1 C10 H10 O3 InChI=1S/C10H10O3/c11-7-9
    (10(12)13)6-8-4-2-1-3-5-8
    /h1-5,7,9H,6H2,(H,12,13)/
    t9-/m1/s1;
    NAYOGLQOGCMXAU-SECBINFHSA-N    		 c1ccc(cc1)C[C@H](C=O)C(=O)O; OC(=O)[C@H]
    (Cc1ccccc1)C=O; OC(=O)[CH](Cc1ccccc1)C=O
    ; c1ccc(cc1)CC(C=O)C(=O)O    		 (2R)-2-methanoyl-3-phenyl-propanoic acid
    17906 DUX
    CHEMBL209720
    DB04685
    ZINC000012504465    		 6 C28 H25 F N2 O4 InChI=1S/C28H25FN2O4/c29-
    23-18-26(31-17-16-25(32)3
    0-27(31)33)35-24(23)19-34
    -28(20-10-4-1-5-11-20,21-
    12-6-2-7-13-21)22-14-8-3-
    9-15-22/h1-17,23-24,26H,1
    8-19H2,(H,30,32,33)/t23-,
    24+,26+/m0/s1;
    GJNIPWYJQUGERM-BFLUCZKCSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(
    O4)N5C=CC(=O)NC5=O)F; F[CH]1C[CH](O[CH]1
    COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=
    O)NC5=O; O=C1NC(=O)N(C=C1)C2OC(C(F)C2)CO
    C(c3ccccc3)(c4ccccc4)c5ccccc5; c1ccc(cc1
    )C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C
    @@H](O4)N5C=CC(=O)NC5=O)F; F[C@H]1C[C@@H
    ](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc
    4)N5C=CC(=O)NC5=O    		 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE;
    1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
    17907 DUY 2 C29 H40 Br N3 O6 InChI=1S/C29H40BrN3O6/c1-
    28(2,3)39-27(38)33-16-6-9
    -22(33)24(34)32-17-14-29(
    15-18-32,20-10-12-21(30)1
    3-11-20)26(37)31-23(25(35
    )36)19-7-4-5-8-19/h10-13,
    19,22-23H,4-9,14-18H2,1-3
    H3,(H,31,37)(H,35,36)/t22
    -,23-/m0/s1;
    CZJLHKGARYEGAY-GOTSBHOMSA-N    		 CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3c
    cc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O; CC(C)(
    C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N
    [CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4; C(N3CC
    C(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)C
    C3)(C4CCCN4C(OC(C)(C)C)=O)=O; CC(C)(C)OC
    (=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3
    )Br)C(=O)N[C@@H](C4CCCC4)C(=O)O; CC(C)(C
    )OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N
    [C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4    		 (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
    17908 DUZ
    ZINC000098208810    		 0 C17 H20 N3 O9 P InChI=1S/C17H20N3O9P/c21-
    12-6-14(29-13(12)9-28-30(
    25,26)27)20-8-11(16(23)19
    -17(20)24)15(22)18-7-10-4
    -2-1-3-5-10/h1-5,8,12-14,
    21H,6-7,9H2,(H,18,22)(H,1
    9,23,24)(H2,25,26,27)/t12
    -,13+,14+/m0/s1;
    RDNHEZYEIYMTCG-BFHYXJOUSA-N    		 c1ccc(cc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)O)O; O[CH]1C[
    CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3c
    cccc3)C(=O)NC2=O; O=P(O)(O)OCC3OC(N2C(=O
    )NC(=O)C(C(=O)NCc1ccccc1)=C2)CC3O; c1ccc
    (cc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)C
    OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC
    2=O    		 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)
    17909 DV0 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c1-2
    0-27(43)37-19-22-10-8-9-2
    1(17-22)18-26(42)39-24(12
    -3-6-15-33)30(46)40-23(11
    -2-5-14-32)28(44)36-16-7-
    4-13-25(29(45)38-20)41-31
    (34)35/h8-10,17,20,23-25H
    ,2-7,11-16,18-19,32-33H2,
    1H3,(H,36,44)(H,37,43)(H,
    38,45)(H,39,42)(H,40,46)(
    H4,34,35,41)/t20-,23+,24+
    ,25-/m1/s1;
    WUGZEUIQIOXIIV-AKAGGGOCSA-N    		 C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCC
    N)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O
    )c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O)
    [CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2ccc
    c(CNC1=O)c2)NC(N)=N; [H]/N=C(/N)\N[C@@H]
    1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2
    cccc(c2)CNC(=O)[C@H](NC1=O)C)CCCCN)CCCCN
    ; CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C
    (=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN    		 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    17910 DV1
    ZINC000117461554    		 2 C10 H16 N2 O4 S InChI=1S/C10H16N2O4S/c1-2
    -3-11-10-12-6-8(15)7(14)5
    (4-13)16-9(6)17-10/h2,5-9
    ,13-15H,1,3-4H2,(H,11,12)
    /t5-,6-,7-,8-,9-/m1/s1;
    RFYRJQYZBZAHNY-JGKVKWKGSA-N    		 C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2S1)CO)O)O; OC[CH]1O[CH]2SC(=N[CH]2[CH
    ](O)[CH]1O)NCC=C; C=CCNC1=NC2C(C(C(OC2S1
    )CO)O)O; OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@
    @H](O)[C@@H]1O)NCC=C    		 (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol;
    Propyleneaminothiazoline
    17911 DV2
    CHEMBL4225198    		 2 C21 H26 N4 O3 S2 InChI=1S/C21H26N4O3S2/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(29)18-8
    -17(27)10-25(18)21(28)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,29)(H,24,26)/t13-,17+,
    18-/m0/s1;
    XGBXEQHIGHVMKO-VHSSKADRSA-N    		 C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(
    =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc
    (cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=O)[C@H](
    C)NC(=O)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=S)
    C3CC(CN3C(=O)C(C)NC(=O)C)O; C[CH](NC(C)=
    O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)
    c3scnc3C    		 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide
    17912 DV3 0 C5 H11 O5 P S InChI=1S/C5H11O5PS/c6-4-1
    -2-9-5(4)3-10-11(7,8)12/h
    4-6H,1-3H2,(H2,7,8,12)/t4
    -,5+/m0/s1;
    PPLIRDZWRNAVLB-CRCLSJGQSA-N    		 O[CH]1CCO[CH]1CO[P](O)(S)=O; O[C@H]1CCO[
    C@@H]1CO[P](O)(S)=O; C1CO[C@@H]([C@H]1O)
    COP(=O)(O)S; O(P(S)(O)=O)CC1OCCC1O; C1CO
    C(C1O)COP(=O)(O)S    		 1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentitol
    17913 DV4 1 C22 H28 N8 O4 InChI=1S/C22H28N8O4/c1-14
    (31)24-16-10-17(29(3)12-1
    6)21(33)27-18-13-30(4)20(
    26-18)22(34)23-8-5-6-19(3
    2)25-15-7-9-28(2)11-15/h7
    ,9-13H,5-6,8H2,1-4H3,(H,2
    3,34)(H,24,31)(H,25,32)(H
    ,27,33);
    LQGDWGRHWDPWIC-UHFFFAOYSA-N    		 c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(
    c3cc(cn3C)NC(C)=O)=O)C; Cn1ccc(NC(=O)CCC
    NC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)
    c1; CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C
    (=O)NCCCC(=O)Nc3ccn(c3)C)C    		 4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
    17914 DV5
    CHEMBL4228750    		 4 C21 H26 N4 O3 S2 InChI=1S/C21H26N4O3S2/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(28)18-8
    -17(27)10-25(18)21(29)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,28)(H,24,26)/t13-,17+,
    18-/m0/s1;
    WHYNNQMYHZONCV-VHSSKADRSA-N    		 C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)
    NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O; C[C
    @H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O)
    NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=S)[C@H](C)N
    C(=O)C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    17915 DV6 2 C9 H18 N3 O2 S2 InChI=1S/C9H17N3O2S2/c1-1
    2(2,3)7(8(13)14)4-6-5-10-
    9(11-6)16-15/h5,7,9-11H,4
    H2,1-3H3,(H-,13,14,15)/p+
    1/t7-,9-/m0/s1;
    XGMLHKDWXWTLLL-CBAPKCEASA-O    		 C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O
    )=O; C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)S
    S)C(=O)O; C[N+](C)(C)[CH](CC1=CN[CH](N1)
    SS)C(O)=O; C[N+](C)(C)C(CC1=CNC(N1)SS)C(
    =O)O    		 [(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
    17916 DV7
    ZINC000095642936    		 0 C13 H13 N O5 InChI=1S/C13H13NO5/c14-10
    (13(17)18)4-1-7-5-12(16)1
    9-11-6-8(15)2-3-9(7)11/h2
    -3,5-6,10,15H,1,4,14H2,(H
    ,17,18)/t10-/m0/s1;
    QEQAKQQRJFWPOR-JTQLQIEISA-N    		 c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N; N[CH
    ](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O; c1cc2
    c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N; C(C(
    CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O; N[C@@
    H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O    		 L-(7-hydroxycoumarin-4-yl)ethylglycine;
    (2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid
    17917 DV8
    CHEMBL4224723    		 4 C21 H26 N4 O2 S3 InChI=1S/C21H26N4O2S3/c1-
    12-19(30-11-23-12)16-6-4-
    15(5-7-16)9-22-20(28)18-8
    -17(27)10-25(18)21(29)13(
    2)24-14(3)26/h4-7,11,13,1
    7-18,27H,8-10H2,1-3H3,(H,
    22,28)(H,24,26)/t13-,17+,
    18-/m0/s1;
    NPFDMJWSPHYAKU-VHSSKADRSA-N    		 C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(
    =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc
    (cc2)CNC(=S)C3CC(CN3C(=S)C(C)NC(=O)C)O;
    Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H]
    (CN3C(=S)[C@H](C)NC(=O)C)O; C[CH](NC(C)=
    O)C(=S)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)
    c3scnc3C    		 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide
    17918 DV9 0 C6 H10 F2 N O6 P InChI=1S/C6H10F2NO6P/c7-6
    (8,16(13,14)15)4(10)2-1-3
    (9)5(11)12/h3H,1-2,9H2,(H
    ,11,12)(H2,13,14,15)/t3-/
    m0/s1;
    LABOZNZPTQOSFU-VKHMYHEASA-N    		 C(CC(=O)C(F)(F)P(=O)(O)O)C(C(=O)O)N; N[C
    H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; N[C
    @@H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; C
    (CC(=O)C(F)(F)P(=O)(O)O)[C@@H](C(=O)O)N    		 (2S)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid
    17919 DVA
    CHEMBL1232398
    ZINC000000896156    		 2 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m1/s1;
    KZSNJWFQEVHDMF-SCSAIBSYSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](N)C(O)=O; CC(C)[C@H](C(=O)O)N; CC(
    C)[CH](N)C(O)=O    		 D-VALINE
    17920 DVC
    ZINC000098208811    		 0 C7 H15 N O4 InChI=1S/C7H15NO4/c1-4-7(
    10,11)6(2,8)3-5(9)12-4/h4
    -5,9-11H,3,8H2,1-2H3/t4-,
    5+,6-/m0/s1;
    ATGUYZRYRGIDLC-JKUQZMGJSA-N    		 CC1C(C(CC(O1)O)(C)N)(O)O; C[C@H]1C([C@@]
    (C[C@@H](O1)O)(C)N)(O)O; OC1OC(C(O)(O)C(
    N)(C)C1)C; C[CH]1O[CH](O)C[C](C)(N)C1(O)
    O; C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O    		 (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
    17921 DVD 1 C27 H25 N7 O3 S InChI=1S/C27H25N7O3S/c1-3
    3-9-10-34-17(14-33)12-25(
    32-34)28-22-13-21(30-31-2
    6(22)36)18-6-4-7-20(19(18
    )15-35)29-27(37)24-11-16-
    5-2-3-8-23(16)38-24/h2-8,
    11-13,35H,9-10,14-15H2,1H
    3,(H,29,37)(H,31,36)(H,28
    ,30,32);
    OVVJBKJSJVGGOF-UHFFFAOYSA-N    		 CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C
    O)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3=
    CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4
    CO)cc2C1; C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(
    c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C    		 N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
    17922 DVE
    CHEMBL481434
    ZINC000004095752    		 3 C30 H50 O InChI=1S/C30H50O/c1-19(2)
    20(3)9-10-21(4)23-13-17-3
    0(8)26-12-11-24-22(5)27(3
    1)15-16-28(24,6)25(26)14-
    18-29(23,30)7/h19,21-24,2
    7,31H,3,9-18H2,1-2,4-8H3/
    t21-,22+,23-,24+,27+,28+,
    29-,30+/m1/s1;
    MMNYKQIDRZNIKT-VSADUBDNSA-N    		 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)
    CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(
    C)C)C)C; CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(
    CCC4C(C)CCC(=C)C(C)C)C)C; CC(C)C(=C)CC[C
    H](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)
    CC[CH](O)[CH](C)[CH]4CC3; CC(C)C(=C)CC[C
    @@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[
    C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3    		 Obtusifoliol
    17923 DVF
    CHEMBL5085734    		 6 C22 H23 N5 InChI=1S/C22H23N5/c1-15(2
    )17-9-4-5-10-18(17)21-25-
    19-11-13-27(3)20(19)22(26
    -21)24-14-16-8-6-7-12-23-
    16/h4-13,15H,14H2,1-3H3,(
    H,24,25,26);
    XIEZMAUGHWKZDR-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n
    2; CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4cccc
    n4)C    		 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
    17924 DVG 2 C3 H10 O8 V2 InChI=1S/C3H6O3.4H2O.O.2V
    /c4-1-3(6)2-5;;;;;;;/h3-4
    H,1-2H2;4*1H2;;;/q;;;;;;+
    2;+3/p-4/t3-;;;;;;;/m1...
    ..../s1;
    NROZHPLEEURAFR-ALWRQVICSA-J    		 OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C
    1[C@H]([O+]2[V](O[V]2(O1)(O)O)(O)O)CO; O
    C[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C1C(
    [O+]2[V](O[V]2(O1)(O)O)(O)O)CO    		 Divanadate Glycerol ester
    17925 DVH
    ZINC000019799872    		 3 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7+,8+/m1/s1;
    BSJHRRSHDADBTA-CSMHCCOUSA-N    		 O[C@H]1CC[C@H](C[C@@H]1O)C=C; C1(CCC(\C=
    C)CC1O)O; C=C[C@@H]1CC[C@@H]([C@H](C1)O)
    O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C[CH]
    1O)C=C    		 (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
    17926 DVI 3 C33 H32 N6 O5 InChI=1S/C33H32N6O5/c1-20
    -16-24(9-10-26(20)38-32-3
    5-15-12-27(39-32)22-7-5-1
    4-34-19-22)36-29(41)21-6-
    4-8-23(17-21)37-30(42)25-
    18-33(2,31(43)44-3)13-11-
    28(25)40/h4-10,12,14-17,1
    9,25H,11,13,18H2,1-3H3,(H
    ,36,41)(H,37,42)(H,35,38,
    39)/t25-,33-/m0/s1;
    LOKFZRXMKAWKTK-JQJBXXCASA-N    		 Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    cc(c4)NC(=O)[C@H]5C[C@@](CCC5=O)(C)C(=O)
    OC; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)
    c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC;
    COC(=O)[C@@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2
    cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)
    c(C)c3; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=
    O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cc
    cnc5)c(C)c3    		 methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    17927 DVJ 1 C28 H27 N7 O3 S InChI=1S/C28H27N7O3S/c1-3
    4-10-11-35-18(16-34)14-26
    (33-35)29-23-15-22(31-32-
    27(23)37)19-6-4-7-21(20(1
    9)9-12-36)30-28(38)25-13-
    17-5-2-3-8-24(17)39-25/h2
    -8,13-15,36H,9-12,16H2,1H
    3,(H,30,38)(H,32,37)(H,29
    ,31,33);
    MFRXRCVCUQSDMP-UHFFFAOYSA-N    		 CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C
    CO)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3
    =CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c
    4CCO)cc2C1; C1CN(C)Cc2cc(nn12)NC3=CC(=NN
    C3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6    		 N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
    17928 DVK
    ZINC000019794293    		 1 C10 H23 N3 O InChI=1S/C10H23N3O/c11-3-
    1-2-4-12-5-7-13(8-6-12)9-
    10-14/h14H,1-11H2;
    TUKFFSGMQJSJQQ-UHFFFAOYSA-N    		 C1CN(CCN1CCCCN)CCO; NCCCCN1CCN(CCO)CC1 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
    17929 DVL 4 C28 H27 N O8 S InChI=1S/C28H27NO8S/c1-15
    -10-17(12-30)26(19(11-15)
    27-29-20-4-2-3-5-22(20)38
    -27)35-14-16-6-8-18(9-7-1
    6)36-28-25(34)24(33)23(32
    )21(13-31)37-28/h2-12,21,
    23-25,28,31-34H,13-14H2,1
    H3/t21-,23+,24+,25-,28-/m
    1/s1;
    OIAKZSZIDGSPEQ-WRPMCVFTSA-N    		 Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O
    [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O
    )O)C=O; Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4c
    cc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O; Cc1cc
    (C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH
    ](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4; Cc1cc
    (C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4    		 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde
    17930 DVM 1 C21 H39 N5 O8 InChI=1S/C21H39N5O8/c1-9(
    27)26-13-6-12(24)16(33-20
    -15(29)18(25-3)21(2,30)8-
    31-20)14(28)17(13)34-19-1
    1(23)5-4-10(7-22)32-19/h4
    ,11-20,25,28-30H,5-8,22-2
    4H2,1-3H3,(H,26,27)/t11-,
    12-,13+,14-,15-,16+,17-,1
    8-,19-,20-,21+/m1/s1;
    OBNIYNLDNPJJOU-IMHCYBRXSA-N    		 CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N
    )CN)[CH]2O; CN[C@@H]1[C@@H](O)[C@H](OC[C
    @]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C
    @@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O; C
    C(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O
    [C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@
    @H]([C@H]([C@@](CO3)(C)O)NC)O)N; CC(=O)N
    C1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C(
    CO3)(C)O)NC)O)N; C1(OCC(C(C1O)NC)(O)C)OC
    2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N    		 acetylsisomicin;
    N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide
    17931 DVN
    ZINC000058548740    		 1 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15+/m1
    /s1;
    ICNHOLCERMYLRZ-ZQSHOCFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O[P](O)(O)=O; O=P(O)(O)OC3C(O
    )C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(
    O)OCC4OC(O)C(O)C4O; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H
    ]3O[P](O)(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O
    )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O
    )O)OP(=O)(O)O)N    		 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    17932 DVO 2 C15 H12 N2 O6 InChI=1S/C15H12N2O6/c1-15
    (5-4-10(18)16-14(15)23)17
    -11(19)8-3-2-7(13(21)22)6
    -9(8)12(17)20/h2-3,6H,4-5
    H2,1H3,(H,21,22)(H,16,18,
    23)/t15-/m1/s1;
    VWVJRXADTDRXRW-OAHLLOKOSA-N    		 CC1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(
    =O)O; C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(c
    c3C2=O)C(=O)O; C[C@]1(CCC(=O)NC1=O)N2C(=
    O)c3ccc(cc3C2=O)C(O)=O; C[C]1(CCC(=O)NC1
    =O)N2C(=O)c3ccc(cc3C2=O)C(O)=O; O=C(O)c1
    ccc2C(=O)N(C(=O)c2c1)C1(C)CCC(=O)NC1=O    		 2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    17933 DVP
    CHEMBL1232399
    DB07689
    ZINC000053683152    		 8 C21 H24 N8 O3 InChI=1S/C21H24N8O3/c1-32
    -20(31)13-6-8-29(9-7-13)1
    9(30)12-2-4-14(5-3-12)24-
    10-15-11-25-18-16(26-15)1
    7(22)27-21(23)28-18/h2-5,
    11,13,24H,6-10H2,1H3,(H4,
    22,23,25,27,28);
    NYNAFINLHQEHKU-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4
    c(n3)c(nc(n4)N)N; COC(=O)C1CCN(CC1)C(=O)
    c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2; O=C(c3
    ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=
    O)OC)CC4    		 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
    1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
    17934 DVQ
    CHEMBL118235
    ZINC000019363644    		 1 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c11-7-
    5-9-1-2-10(4-3-9)6-8-12/h
    11-12H,1-8H2;
    VARKIGWTYBUWNT-UHFFFAOYSA-N    		 OCCN1CCN(CCO)CC1; C1CN(CCN1CCO)CCO 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
    17935 DVR
    DB02876
    ZINC000150339198    		 1 C16 H15 N3 O6 S InChI=1S/C16H15N3O6S/c17-
    13(21)5-4-10(9-26(24)25)1
    4(16(22)23)18-15-11(8-20)
    7-12-3-1-2-6-19(12)15/h1-
    8,18,26H,9H2,(H2,17,21)(H
    ,22,23)/b5-4+,14-10-;
    ARSFRLAHCNFFCE-IBXIYJDRSA-N    		 c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N
    )C(=O)O)C=O; O=S(=O)CC(\C=C\C(=O)N)=C(\C
    (=O)O)Nc2c(cc1ccccn12)C=O; NC(=O)\C=C\C(
    C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O
    ; c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC
    (=O)N)/C(=O)O)C=O; NC(=O)C=CC(C[SH](=O)=
    O)=C(Nc1n2ccccc2cc1C=O)C(O)=O    		 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
    17936 DVS 1 C21 H28 N8 O3 S InChI=1S/C21H28N8O3S/c22-
    18-15-19(27-11-26-18)29(1
    2-28-15)20-17(31)16(30)14
    (32-20)10-33-8-4-7-24-21(
    23)25-9-13-5-2-1-3-6-13/h
    1-3,5-6,11-12,14,16-17,20
    ,30-31H,4,7-10H2,(H2,22,2
    6,27)(H3,23,24,25)/t14-,1
    6-,17-,20-/m1/s1;
    LTPOXWXTHQVJKG-WVSUBDOOSA-N    		 [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O)\NCc4ccccc4; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc
    4ccccc4)[C@@H](O)[C@H]3O; N=C(NCc1ccccc1
    )NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)NCc4
    ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CNC(=N)N
    CCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O    		 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
    17937 DVT 13 O28 V10 InChI=1S/28O.10V/q;;;;;;;
    ;;;;;;;8*-1;4*+1;2*+4;10*
    -1;
    WOYKCMUEHQAMTC-UHFFFAOYSA-N    		 [O-][V-]1234O[V-]567([O-])O[V-]89([O-])(
    O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15
    %16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19
    %20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(
    O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12
    )[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%1
    6%18%20%23; [O-][V-]1234O[V-]567(O1891[V
    -]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%
    12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]95
    3([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%
    12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])
    [O-])[O-])[O-])[O-])[O-]    		 DECAVANADATE
    17938 DVU
    CHEMBL5171419    		 1 C31 H31 Cl N6 O4 InChI=1S/C31H31ClN6O4/c1-
    36-29(22-6-4-21(5-7-22)16
    -33-20-39)27-28(35-36)30(
    40)38(19-34-27)18-31(41)1
    0-12-37(13-11-31)17-24-9-
    8-23(15-25(24)32)26-3-2-1
    4-42-26/h2-9,14-15,19-20,
    41H,10-13,16-18H2,1H3,(H,
    33,39);
    NBSWPCOVWWWQAK-UHFFFAOYSA-N    		 Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)
    c5occc5)C=Nc2c1c6ccc(CNC=O)cc6; Cn1c(c2c
    (n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl
    )c5ccco5)O)c6ccc(cc6)CNC=O    		 ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
    17939 DVW 1 C27 H31 N7 O5 Pt InChI=1S/C14H12N2.C11H15N
    5O5.C2H4.Pt/c1-9-3-5-11-7
    -8-12-6-4-10(2)16-14(12)1
    3(11)15-9;1-15-4-12-2-6(1
    5)5-3-16(14-13-5)10-8(18)
    7(17)9(19)11(20)21-10;1-2
    ;/h3-8H,1-2H3;2-4,7-11,17
    -20H,1H3;1-2H2;;
    OIWCYKKCLNXBBS-UHFFFAOYSA-N    		 Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4c
    cc5ccc6ccc(C)nc6c5n4.C7C[Pt]7; CC1=CC=C2
    C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6
    =CN(C(=C6)c7cn(nn7)[C@@H]8[C@H]([C@H]([C
    @H]([C@H](O8)O)O)O)O)C)C; CC1=CC=C2C=CC3
    =CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6=CN(C
    (=C6)c7cn(nn7)C8C(C(C(C(O8)O)O)O)O)C)C    		 five-coordinate platinum(II) compound
    17940 DVX 1 C33 H25 B Br F7 N4 O5 InChI=1S/C33H25BBrF7N4O5/
    c1-16-13-17(2)45-23(16)14
    -21-8-7-20(46(21)34(45,41
    )42)9-12-26(47)49-15-25(5
    0-24-11-10-22(36)27(28(24
    )37)31(43)48)32-44-29(30(
    35)51-32)18-3-5-19(6-4-18
    )33(38,39)40/h3-8,10-11,1
    3-14,25H,9,12,15H2,1-2H3,
    (H2,43,48)/t25-/m1/s1;
    CPCLCQBWXYQYAV-RUZDIDTESA-N    		 [B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)B
    r)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N
    )F)C=C6[N+]1=C(C=C6C)C)(F)F; CC1=CC(=[N+
    ]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C
    (N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)
    F)n3[B-]2(F)F)C; [B-]1(n2c(ccc2CCC(=O)OC
    C(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc
    (c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
    ; CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](O
    c4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(
    cc6)C(F)(F)F)n3[B-]2(F)F)C    		 [(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
    17941 DVY 1 C21 H18 N8 O5 S InChI=1S/C21H18N8O5S/c22-
    19-27-20(25-14-5-7-16(8-6
    -14)35(23,33)34)28-29(19)
    21(32)26-15-3-1-12(2-4-15
    )13-9-10-24-17(11-13)18(3
    0)31/h1-11H,(H,26,32)(H,3
    0,31)(H2,23,33,34)(H3,22,
    25,27,28);
    HJIMKTSYKCAAPM-UHFFFAOYSA-N    		 c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n
    3)Nc4ccc(cc4)S(=O)(=O)N)N; O=C(Nc1ccc(cc
    1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(
    =O)=O)nc1N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=
    O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O    		 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid
    17942 DVZ 1 C12 H15 N8 O5 S InChI=1S/C12H14N8O5S/c13-
    9-6-10(16-3-15-9)20(12(18
    -6)26-2-5(21)22)11-8(24)7
    (23)4(25-11)1-17-19-14/h3
    -4,7-8,11,14,23-24H,1-2H2
    ,(H2-,13,15,16,21,22)/p+1
    /t4-,7-,8-,11-/m1/s1;
    RRIQOKBBNNBIPL-TZQXKBMNSA-O    		 c1nc(c2c(n1)n(c(n2)SCC(=O)O)C3C(C(C(O3)C
    N=[N+]=N)O)O)N; Nc1ncnc2n([C@@H]3O[C@H](
    CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(O)=O)nc
    12; Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](
    O)[CH]3O)c(SCC(O)=O)nc12; c1nc(c2c(n1)n(
    c(n2)SCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](
    O3)CN=[N+]=N)O)O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
    17943 DW0
    CHEMBL1738791
    ZINC000009975012    		 15 C17 H20 N8 O4 InChI=1S/C17H20N8O4/c1-20
    -8-18-12-10(20)14(26)24(1
    6(28)22(12)3)6-5-7-25-15(
    27)11-13(19-9-21(11)2)23(
    4)17(25)29/h8-9H,5-7H2,1-
    4H3;
    KEPIKAFUZRKZMT-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(n
    cn4C)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3C(
    =O)N(C)c4ncn(C)c4C3=O)C(=O)c12; O=C2c1n(
    cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)
    C)C)C    		 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
    BISDIONIN C;
    1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E
    17944 DW1 3 C23 H13 N3 O4 Ru InChI=1S/C17H9N3O3.C5H5.C
    O.Ru/c21-7-3-4-10-9(6-7)1
    1-13-12(16(22)20-17(13)23
    )8-2-1-5-18-14(8)15(11)19
    -10;1-2-4-5-3-1;1-2;/h1-6
    H,(H3,18,19,20,21,22,23);
    1-5H;;/q;;;+1/p-1;
    KERGYDCAYYYADM-UHFFFAOYSA-M    		 C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=
    CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O; OC1=CC2
    =C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O
    )NC6=O)N=C2C=C1.[C-]#[O+]    		 Ruthenium pyridocarbazole
    17945 DW2 2 C23 H13 N3 O4 Ru InChI=1S/C17H9N3O3.C5H5.C
    O.Ru/c21-7-3-4-10-9(6-7)1
    1-13-12(16(22)20-17(13)23
    )8-2-1-5-18-14(8)15(11)19
    -10;1-2-4-5-3-1;1-2;/h1-6
    H,(H3,18,19,20,21,22,23);
    1-5H;;/q;;;+1/p-1;
    KERGYDCAYYYADM-UHFFFAOYSA-M    		 c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=
    CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=
    O)NC4=O; Oc1ccc2n([Ru]C3C=CC=C3)c4c5nccc
    c5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]    		 RU-PYRIDOCARBAZOLE-2
    17946 DW3
    CHEMBL3884509
    ZINC000008215746    		 8 C2 H4 O2 InChI=1S/C2H4O2/c3-1-2-4/
    h1,4H,2H2;
    WGCNASOHLSPBMP-UHFFFAOYSA-N    		 C(C=O)O; OCC=O 2-oxidanylethanal
    17947 DW4 1 C29 H41 N7 O6 InChI=1S/C29H41N7O6/c37-1
    8-22-11-12-26(38)30-13-14
    -36-17-23(34-35-36)16-25(
    33-29(41)42-19-21-9-5-2-6
    -10-21)28(40)32-24(27(39)
    31-22)15-20-7-3-1-4-8-20/
    h2,5-6,9-10,17,20,22,24-2
    5,37H,1,3-4,7-8,11-16,18-
    19H2,(H,30,38)(H,31,39)(H
    ,32,40)(H,33,41)/t22-,24-
    ,25-/m0/s1;
    QPOBCHAUHXOWOC-HVCNVCAESA-N    		 c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CC
    C(NC(=O)C(NC2=O)CC4CCCCC4)CO; c1ccc(cc1)
    COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](
    NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@@H
    ]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3
    )C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2; C(O
    Cc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3c
    c(C2)nn3)=O)CO)=O)CC4CCCCC4; OC[CH]1CCC(
    =O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N
    [CH](CC4CCCCC4)C(=O)N1)nn2    		 benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
    17948 DW5 1 C17 H15 N2 Pt InChI=1S/C14H12N2.C2H4.CH
    3.Pt/c1-9-3-5-11-7-8-12-6
    -4-10(2)16-14(12)13(11)15
    -9;1-2;;/h3-8H,1-2H3;1-2H
    2;1H3;;
    YTGODKYHPOIPHE-UHFFFAOYSA-N    		 CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45
    ([C][C]5)C)C; CC.C[Pt].Cc1ccc2ccc3ccc(C)
    nc3c2n1    		 five-coordinate platinum(II) compound
    17949 DW7 2 C30 H43 N7 O6 InChI=1S/C30H43N7O6/c38-1
    9-23-12-13-27(39)31-14-7-
    15-37-18-24(35-36-37)17-2
    6(34-30(42)43-20-22-10-5-
    2-6-11-22)29(41)33-25(28(
    40)32-23)16-21-8-3-1-4-9-
    21/h2,5-6,10-11,18,21,23,
    25-26,38H,1,3-4,7-9,12-17
    ,19-20H2,(H,31,39)(H,32,4
    0)(H,33,41)(H,34,42)/t23-
    ,25-,26-/m0/s1;
    DATPOADEZAYIPB-RNXOBYDBSA-N    		 C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C
    (NC2=O)CC3CCCCC3)=O)CO)=O)nn4; c1ccc(cc1
    )COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H
    ](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@
    @H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccc
    cc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2;
    c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=O)C
    CC(NC(=O)C(NC2=O)CC4CCCCC4)CO; OC[CH]1CC
    C(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=
    O)N[CH](CC4CCCCC4)C(=O)N1)nn2    		 benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
    17950 DW8 2 C27 H38 N3 O10 P InChI=1S/C27H38N3O10P/c1-
    2-11-28-25(31)10-13-37-15
    -17-39-18-16-38-14-12-29-
    27(33)21-6-5-7-22(19-21)3
    0-26(32)20-40-23-8-3-4-9-
    24(23)41(34,35)36/h3-9,19
    H,2,10-18,20H2,1H3,(H,28,
    31)(H,29,33)(H,30,32)(H2,
    34,35,36);
    QCXIKJJTWQFXSS-UHFFFAOYSA-N    		 CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)C
    Oc2ccccc2[P](O)(O)=O)c1; CCCNC(=O)CCOCCO
    CCOCCNC(=O)c1cccc(c1)NC(=O)COc2ccccc2P(=
    O)(O)O    		 [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    17951 DW9 1 C14 H10 N4 O2 S4 InChI=1S/C14H10N4O2S4/c15
    -13-17-11-7(19)1-5(3-9(11
    )21-13)23-24-6-2-8(20)12-
    10(4-6)22-14(16)18-12/h1-
    4,19-20H,(H2,15,17)(H2,16
    ,18);
    XDXRDEHCMLKIGN-UHFFFAOYSA-N    		 c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4
    )N)O; Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(
    O)c2n1    		 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
    17952 DWA
    ZINC000095573261    		 1 C21 H18 F N3 O2 InChI=1S/C21H18FN3O2/c1-2
    6-17-9-7-15(8-10-17)21(13
    -27-20(23)25-21)16-5-2-4-
    14(12-16)18-6-3-11-24-19(
    18)22/h2-12H,13H2,1H3,(H2
    ,23,25)/t21-/m1/s1;
    WCJQDRXUNINKDD-OAQYLSRUSA-N    		 COc1ccc(cc1)C2(COC(=N2)N)c3cccc(c3)c4ccc
    nc4F; Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3
    ccc(OC)cc3; COc1ccc(cc1)[C]2(COC(=N2)N)c
    3cccc(c3)c4cccnc4F; COc1ccc(cc1)[C@]2(CO
    C(=N2)N)c3cccc(c3)c4cccnc4F    		 (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
    17953 DWB
    ZINC000095573358    		 1 C22 H16 Cl F N2 O3 InChI=1S/C22H16ClFN2O3/c1
    -27-14-4-7-20-17(10-14)22
    (11-28-21(25)26-22)16-8-1
    2(2-6-19(16)29-20)15-9-13
    (23)3-5-18(15)24/h2-10H,1
    1H2,1H3,(H2,25,26)/t22-/m
    0/s1;
    WIRKEQRUHLXVOQ-QFIPXVFZSA-N    		 COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5
    cc(ccc5F)Cl; COc1ccc2Oc3ccc(cc3[C]4(COC(
    =N4)N)c2c1)c5cc(Cl)ccc5F; COc1ccc2c(c1)[
    C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
    ; COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c
    1)c5cc(Cl)ccc5F; Clc1cc(c(F)cc1)c5ccc4Oc
    2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5    		 (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
    17954 DWC 1 C23 H9 N3 O4 Os InChI=1S/C17H9N3O3.C5H.CO
    .Os/c21-7-3-4-10-9(6-7)11
    -13-12(16(22)20-17(13)23)
    8-2-1-5-18-14(8)15(11)19-
    10;1-2-4-5-3-1;1-2;/h1-6H
    ,(H3,18,19,20,21,22,23);1
    H;;/q;;+1;+2/p-1;
    PAWFNOQPRXIUSH-UHFFFAOYSA-M    		 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67
    891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O; O
    c1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC(
    =O)c6c(c2c1)c3c45.C7C=CC=C7    		 PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
    17955 DWD
    CHEMBL2177343
    ZINC000095571641    		 1 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-14
    (2)11-28-17-4-6-21-19(8-1
    7)23(12-29-22(24)27-23)18
    -7-15(3-5-20(18)30-21)16-
    9-25-13-26-10-16/h3-10,13
    -14H,11-12H2,1-2H3,(H2,24
    ,27)/t23-/m0/s1;
    JWSHQJYDXNPIKG-QHCPKHFHSA-N    		 O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc
    (OCC(C)C)c5; CC(C)COc1ccc2Oc3ccc(cc3[C]4
    (COC(=N4)N)c2c1)c5cncnc5; CC(C)COc1ccc2O
    c3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5;
    CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(
    ccc4O2)c5cncnc5; CC(C)COc1ccc2c(c1)C3(CO
    C(=N3)N)c4cc(ccc4O2)c5cncnc5    		 (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
    17956 DWE 2 C50 H66 N6 O20 P2 InChI=1S/C50H66N6O20P2/c5
    7-45(16-22-69-26-30-73-32
    -28-71-24-20-53-49(61)37-
    12-14-39(15-13-37)55-47(5
    9)35-75-41-8-1-3-10-43(41
    )77(63,64)65)51-18-19-52-
    46(58)17-23-70-27-31-74-3
    3-29-72-25-21-54-50(62)38
    -6-5-7-40(34-38)56-48(60)
    36-76-42-9-2-4-11-44(42)7
    8(66,67)68/h1-15,34H,16-3
    3,35-36H2,(H,51,57)(H,52,
    58)(H,53,61)(H,54,62)(H,5
    5,59)(H,56,60)(H2,63,64,6
    5)(H2,66,67,68);
    IJJNCSHPFORWPU-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCC
    OCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3c
    ccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O
    )O; O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2
    )C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCC
    OCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O
    )=O)c3    		 [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    17957 DWF
    CHEMBL3287310
    ZINC000169349440    		 1 C29 H25 F2 N5 O5 S InChI=1S/C29H25F2N5O5S/c1
    -42(39,40)17-18-3-2-4-21(
    15-18)35-28-32-14-11-25(3
    6-28)41-24-10-9-22(16-23(
    24)31)34-27(38)29(12-13-2
    9)26(37)33-20-7-5-19(30)6
    -8-20/h2-11,14-16H,12-13,
    17H2,1H3,(H,33,37)(H,34,3
    8)(H,32,35,36);
    SEERCQIVLBZZJL-UHFFFAOYSA-N    		 CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(c
    c3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F; Fc1c
    cc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)N
    c3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5; C[S](=
    O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC
    4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1    		 N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    17958 DWG
    CHEMBL4551778    		 3 C26 H24 N4 O InChI=1S/C26H24N4O/c1-17-
    22-13-12-18-16-28-25(29-2
    1-10-6-3-7-11-21)30-24(18
    )26(22,14-19(15-27)23(17)
    31)20-8-4-2-5-9-20/h2-11,
    16-17,19,22H,12-14H2,1H3,
    (H,28,29,30)/t17-,19?,22-
    ,26+/m0/s1;
    ZJPWPENZDAACRJ-BXZAVOJSSA-N    		 C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C
    #N)c4ccccc4)Nc5ccccc5; CC1C2CCc3cnc(nc3C
    2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5; C[C@H]
    1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@
    H](C#N)C1=O)c5ccccc5; C[CH]1[CH]2CCc3cnc
    (Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc
    c5; C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2
    ccccc2)n3)CCC5C4C    		 (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
    17959 DWH
    CHEMBL1738792
    ZINC000066166103    		 1 C12 H13 Cl N6 O4 S InChI=1S/C12H13ClN6O4S/c1
    -23-9(20)6-15-11-17-10(13
    )18-12(19-11)16-7-2-4-8(5
    -3-7)24(14,21)22/h2-5H,6H
    2,1H3,(H2,14,21,22)(H2,15
    ,16,17,18,19);
    UKXSOQVHRHLCDQ-UHFFFAOYSA-N    		 Clc1nc(nc(n1)NCC(=O)OC)Nc2ccc(cc2)S(=O)(
    =O)N; COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2)
    S(=O)(=O)N; COC(=O)CNc1nc(Cl)nc(Nc2ccc(c
    c2)[S](N)(=O)=O)n1    		 methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate
    17960 DWI 1 C34 H33 F3 N6 O3 InChI=1S/C34H33F3N6O3/c1-
    3-23-26(36)9-8-21-6-4-7-2
    4(27(21)23)29-28(37)30-25
    (17-38-29)31(41-12-14-42(
    15-13-41)32(45)20(2)44)40
    -33(39-30)46-19-34-10-5-1
    1-43(34)18-22(35)16-34/h1
    ,4,6-9,17,20,22,44H,5,10-
    16,18-19H2,2H3/t20-,22+,3
    4-/m0/s1;
    VPFUYDRNOJBTSE-FPLUXXOGSA-N    		 C[C@@H](C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2
    )OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cccc7c6c
    (c(cc7)F)C#C)O; CC(C(=O)N1CCN(CC1)c2c3cn
    c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cccc7c
    6c(c(cc7)F)C#C)O; C[C@H](O)C(=O)N1CCN(CC
    1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)
    c(ncc25)c6cccc7ccc(F)c(C#C)c67; C[CH](O)
    C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)
    C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67    		 (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one
    17961 DWJ 1 C26 H23 N3 O2 InChI=1S/C26H23N3O2/c1-17
    -22-13-12-19-16-29(25(31)
    18-8-4-2-5-9-18)28-24(19)
    26(22,14-20(15-27)23(17)3
    0)21-10-6-3-7-11-21/h2-11
    ,16-17,20,22H,12-14H2,1H3
    /t17-,20-,22-,26+/m0/s1;
    NFNOOTFITPQOPV-OVTRCYTESA-N    		 CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C
    (=O)c5ccccc5; C[C@H]1[C@@H]2CCc3cn(nc3[C
    @]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5cccc
    c5; C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H
    ](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5; C[CH]
    1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4cc
    ccc4)C(=O)c5ccccc5; C1(C(=O)C(C3C(C1)(c2
    ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N    		 (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
    17962 DWK 2 C40 H48 N4 O15 P2 InChI=1S/C40H48N4O15P2/c4
    5-37(27-58-33-10-1-3-12-3
    5(33)60(49,50)51)43-31-16
    -14-29(15-17-31)39(47)41-
    18-6-20-55-22-24-57-25-23
    -56-21-7-19-42-40(48)30-8
    -5-9-32(26-30)44-38(46)28
    -59-34-11-2-4-13-36(34)61
    (52,53)54/h1-5,8-17,26H,6
    -7,18-25,27-28H2,(H,41,47
    )(H,42,48)(H,43,45)(H,44,
    46)(H2,49,50,51)(H2,52,53
    ,54);
    UMUYNCNMFPOMAG-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCCOC
    COCCOCCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4
    P(=O)(O)O)P(=O)(O)O; O[P](O)(=O)c1ccccc1
    OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(
    =O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3    		 [2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    17963 DWM
    CHEMBL4515358    		 4 C28 H28 F N5 O3 InChI=1S/C28H28FN5O3/c1-1
    7-14-33(28(37)24-7-4-12-3
    0-24)16-23-25(27(36)31-22
    -6-3-5-20(13-22)18(2)35)3
    2-34(26(17)23)15-19-8-10-
    21(29)11-9-19/h3-13,17-18
    ,30,35H,14-16H2,1-2H3,(H,
    31,36)/t17-,18-/m1/s1;
    IVFDDVKCCBDPQZ-QZTJIDSGSA-N    		 C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3
    )c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1; C
    C1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)C(C)O)Cc4
    ccc(cc4)F)C(=O)c5ccc[nH]5; C[CH](O)c1ccc
    c(NC(=O)c2nn(Cc3ccc(F)cc3)c4[CH](C)CN(Cc
    24)C(=O)c5[nH]ccc5)c1; C[C@@H]1CN(Cc2c1n
    (nc2C(=O)Nc3cccc(c3)[C@@H](C)O)Cc4ccc(cc
    4)F)C(=O)c5ccc[nH]5; n4c(C(Nc1cccc(c1)C(
    C)O)=O)c3CN(C(c2cccn2)=O)CC(c3n4Cc5ccc(F
    )cc5)C    		 (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
    17964 DWN
    ZINC000098208812    		 1 C16 H25 N3 O13 P2 InChI=1S/C16H25N3O13P2/c1
    -7-5-19(16(23)18-15(7)22)
    12-4-10(20)11(30-12)6-28-
    33(24,25)32-34(26,27)31-1
    3-3-9(17)14(21)8(2)29-13/
    h5,8-13,20H,3-4,6,17H2,1-
    2H3,(H,24,25)(H,26,27)(H,
    18,22,23)/t8-,9+,10+,11-,
    12-,13-/m1/s1;
    IVWGOICUSBJICO-KISRQWFGSA-N    		 C[C@@H]1C(=O)[C@H](C[C@H](O1)OP(=O)(O)OP
    (=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C
    (=O)NC3=O)C)O)N; O=C1C(=CN(C(=O)N1)C2OC(
    C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)C3)
    C)O)O)C; C[CH]1O[CH](C[CH](N)C1=O)O[P](O
    )(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C
    =C(C)C(=O)NC3=O; C[C@H]1O[C@@H](C[C@H](N
    )C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O; CC1C(=O
    )C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N
    3C=C(C(=O)NC3=O)C)O)N    		 (2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    17965 DWP 3 C21 H22 N4 O InChI=1S/C21H22N4O/c1-13-
    17-9-8-14-12-23-20(24-16-
    6-4-3-5-7-16)25-19(14)21(
    17,2)10-15(11-22)18(13)26
    /h3-7,12-13,15,17H,8-10H2
    ,1-2H3,(H,23,24,25)/t13-,
    15+,17-,21-/m0/s1;
    DXKZYIZYBKRROL-IRYHUZONSA-N    		 CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4cccc
    c4; C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[
    C@@]2(C)C[C@H](C#N)C1=O; C2Cc1cnc(nc1C3(
    CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4; C[CH]1[
    CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#
    N)C1=O; C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C
    [C@@H](C1=O)C#N)C)Nc4ccccc4    		 (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
    17966 DWQ 2 C59 H84 N6 O22 P2 InChI=1S/C59H84N6O22P2/c6
    6-54(20-30-78-26-6-1-7-27
    -79-32-24-62-58(70)46-12-
    8-14-48(42-46)64-56(68)44
    -86-50-16-2-4-18-52(50)88
    (72,73)74)60-22-10-28-80-
    34-38-84-39-35-81-29-11-2
    3-61-55(67)21-31-82-36-40
    -85-41-37-83-33-25-63-59(
    71)47-13-9-15-49(43-47)65
    -57(69)45-87-51-17-3-5-19
    -53(51)89(75,76)77/h2-5,8
    -9,12-19,42-43H,1,6-7,10-
    11,20-41,44-45H2,(H,60,66
    )(H,61,67)(H,62,70)(H,63,
    71)(H,64,68)(H,65,69)(H2,
    72,73,74)(H2,75,76,77);
    IKWDUQXAKREGBK-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(=O)NCCOCC
    CCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCO
    CCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(
    O)O)P(=O)(O)O; O[P](O)(=O)c1ccccc1OCC(=O
    )Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOC
    COCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC
    (=O)COc4ccccc4[P](O)(O)=O)c3    		 [2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
    17967 DWS 3 C27 H24 N4 O3 InChI=1S/C27H24N4O3/c1-16
    -22-11-10-18-15-29-26(30-
    21-8-3-2-4-9-21)31-24(18)
    27(22,13-19(14-28)23(16)3
    2)20-7-5-6-17(12-20)25(33
    )34/h2-9,12,15-16,19,22H,
    10-11,13H2,1H3,(H,33,34)(
    H,29,30,31)/t16-,19-,22-,
    27+/m0/s1;
    MJZJSVVSZUVNQP-RIMKCHMMSA-N    		 C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2
    (C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O; CC1C
    2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=
    O)O)Nc5ccccc5; c1c(cc(cc1)C45c2c(cnc(n2)
    Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O;
    C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1
    =O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5; C[CH]
    1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#
    N)C1=O)c5cccc(c5)C(O)=O    		 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
    17968 DWT 3 C26 H20 F3 N7 O InChI=1S/C26H20F3N7O/c1-1
    5-8-9-16(25(37)31-19-7-3-
    6-18(12-19)26(27,28)29)11
    -21(15)32-23-20-14-36(2)3
    5-24(20)34-22(33-23)17-5-
    4-10-30-13-17/h3-14H,1-2H
    3,(H,31,37)(H,32,33,34,35
    );
    MWKSRKSEWLRPBL-UHFFFAOYSA-N    		 Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)
    (F)F)nc(nc2n1)c5cccnc5; Cc1ccc(cc1Nc2c3c
    n(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(
    F)(F)F    		 4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    17969 DWV
    CHEMBL4569898
    ZINC000019842432    		 1 C15 H15 Cl2 N3 O S InChI=1S/C15H15Cl2N3OS/c1
    -19-4-6-20(7-5-19)15-18-1
    4(21)13(22-15)9-10-2-3-11
    (16)12(17)8-10/h2-3,8-9H,
    4-7H2,1H3/b13-9-;
    BSGZTQWZIBOTMJ-LCYFTJDESA-N    		 Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC
    3; CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl
    )c(Cl)c3; CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3c
    cc(Cl)c(Cl)c3; CN1CCN(CC1)C2=NC(=O)C(=Cc
    3ccc(c(c3)Cl)Cl)S2; CN1CCN(CC1)C2=NC(=O)
    /C(=C/c3ccc(c(c3)Cl)Cl)/S2    		 (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
    17970 DWW
    CHEMBL3648275
    ZINC000169920293    		 1 C21 H20 B Cl2 N3 O3 S InChI=1S/C21H20BCl2N3O3S/
    c23-17-6-5-14(11-18(17)24
    )12-19-20(28)25-21(31-19)
    27-9-7-26(8-10-27)13-15-3
    -1-2-4-16(15)22(29)30/h1-
    6,11-12,29-30H,7-10,13H2/
    b19-12-;
    GILNVXHIMLZKLO-UNOMPAQXSA-N    		 OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)=
    C/c4ccc(Cl)c(Cl)c4; Clc1ccc(cc1Cl)\C=C2/
    SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4; B(c1
    ccccc1CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(
    c4)Cl)Cl)/S3)(O)O; B(c1ccccc1CN2CCN(CC2)
    C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O; O
    B(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(S3)=Cc
    4ccc(Cl)c(Cl)c4    		 [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
    17971 DWX
    CHEMBL4540122
    ZINC000169920296    		 1 C21 H20 B Cl2 N3 O3 S InChI=1S/C21H20BCl2N3O3S/
    c23-17-5-4-14(11-18(17)24
    )12-19-20(28)25-21(31-19)
    27-8-6-26(7-9-27)13-15-2-
    1-3-16(10-15)22(29)30/h1-
    5,10-12,29-30H,6-9,13H2/b
    19-12-;
    ZCKGWOBAJNWRNC-UNOMPAQXSA-N    		 B(c1cccc(c1)CN2CCN(CC2)C3=NC(=O)/C(=C/c4
    ccc(c(c4)Cl)Cl)/S3)(O)O; B(c1cccc(c1)CN2
    CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3
    )(O)O; Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4C
    CN(Cc3cccc(B(O)O)c3)CC4; OB(O)c1cccc(CN2
    CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)
    c4)c1; OB(O)c1cccc(CN2CCN(CC2)C3=NC(=O)C
    (S3)=Cc4ccc(Cl)c(Cl)c4)c1    		 [3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
    17972 DWY
    ZINC000169920298    		 1 C21 H20 B Cl2 N3 O3 S InChI=1S/C21H20BCl2N3O3S/
    c23-17-6-3-15(11-18(17)24
    )12-19-20(28)25-21(31-19)
    27-9-7-26(8-10-27)13-14-1
    -4-16(5-2-14)22(29)30/h1-
    6,11-12,29-30H,7-10,13H2/
    b19-12-;
    CKUAZJLGUCZSNN-UNOMPAQXSA-N    		 OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/
    c4ccc(Cl)c(Cl)c4)cc1; OB(O)c1ccc(CN2CCN(
    CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4)cc1
    ; B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)C(=Cc4
    ccc(c(c4)Cl)Cl)S3)(O)O; B(c1ccc(cc1)CN2C
    CN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/
    S3)(O)O; Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N
    4CCN(Cc3ccc(B(O)O)cc3)CC4    		 [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
    17973 DWZ
    ZINC000058655603    		 21 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2+,13-,15+/m1/s1;
    UUIYVKJXUXGPKB-VGWSNGFZSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; C[C@@H](O)[C@@H](C=O)[C@@H]1
    N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)
    C)[C@@H]1C)C(O)=O; C[C@H]1[C@@H](C(=N[C@
    H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[
    C@H](NC2)C(=O)N(C)C; C[CH](O)[CH](C=O)[C
    H]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[
    CH]1C)C(O)=O; CN(C)C(=O)C1CC(SC2C(C)C(N=
    C2C(=O)O)C(C=O)C(C)O)CN1    		 (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Meropenem, bound form
    17974 DX 0 C10 H13 N4 O8 P InChI=1S/C10H13N4O8P/c15-
    5-3-7(22-6(5)4-21-23(18,1
    9)20)13-1-2-14-9(13)11-8(
    16)12-10(14)17/h1-2,5-7,1
    5H,3-4H2,(H,12,16,17)(H2,
    18,19,20)/t5-,6+,7+/m0/s1;
    MIJXVMWIKXUKNK-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C
    (=O)NC(=O)N=C23; C1[C@@H]([C@H](O[C@H]1N
    2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O; C1C(
    C(OC1N2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O
    ; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N
    2C=CN3C(=O)NC(=O)N=C23    		 [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    17975 DX0 1 C26 H40 O8 InChI=1S/C26H40O8/c1-14-1
    1-25-9-5-16-23(2,7-4-8-24
    (16,3)22(31)32)17(25)6-10
    -26(14,13-25)34-21-20(30)
    19(29)18(28)15(12-27)33-2
    1/h15-21,27-30H,1,4-13H2,
    2-3H3,(H,31,32)/t15-,16-,
    17-,18-,19+,20-,21+,23+,2
    4+,25+,26-/m0/s1;
    QSIDJGUAAUSPMG-BNVBOWSRSA-N    		 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C
    (C(C(O5)CO)O)O)O)(C)C(=O)O; C[C]12CCC[C]
    (C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O
    [CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)=
    O; C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=
    C)[C@](CC[C@@H]23)(C4)O[C@H]5O[C@@H](CO)
    [C@H](O)[C@@H](O)[C@@H]5O)C(O)=O; C[C@@]
    12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3
    )(C(=C)C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@
    @H](O5)CO)O)O)O)(C)C(=O)O    		 Steviolmonoside
    17976 DX1
    CHEMBL568202
    ZINC000000040831    		 4 C12 H18 N6 InChI=1S/C12H18N6/c1-5(2)
    7-8(6(3)4)16-11-9(15-7)10
    (13)17-12(14)18-11/h5-6H,
    1-4H3,(H4,13,14,16,17,18);
    LIVXWXAMTVJGCO-UHFFFAOYSA-N    		 CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C; CC(C
    )c1nc2nc(N)nc(N)c2nc1C(C)C; n1c2c(nc(c1C
    (C)C)C(C)C)nc(nc2N)N    		 6,7-bis(1-methylethyl)pteridine-2,4-diamine
    17977 DX2
    CHEMBL585
    DB00384
    ZINC000000120286    		 4 C12 H11 N7 InChI=1S/C12H11N7/c13-9-7
    (6-4-2-1-3-5-6)16-8-10(14
    )18-12(15)19-11(8)17-9/h1
    -5H,(H6,13,14,15,17,18,19
    );
    FNYLWPVRPXGIIP-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N; n1c
    3c(nc(c1c2ccccc2)N)nc(nc3N)N; Nc1nc(N)c2
    nc(c3ccccc3)c(N)nc2n1    		 6-phenylpteridine-2,4,7-triamine
    17978 DX3
    CHEMBL566271
    ZINC000045253073    		 4 C9 H14 N6 InChI=1S/C9H14N6/c1-4-9(2
    ,3)15-7-5(12-4)6(10)13-8(
    11)14-7/h1-3H3,(H5,10,11,
    13,14,15);
    GDXJTHGAKWYHNK-UHFFFAOYSA-N    		 n2c(nc1c(N=C(C(N1)(C)C)C)c2N)N; CC1=Nc2c
    (nc(nc2NC1(C)C)N)N; CC1=Nc2c(N)nc(N)nc2N
    C1(C)C    		 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine
    17979 DX4
    CHEMBL727
    DB00352
    ZINC000006382803    		 8 C5 H5 N5 S InChI=1S/C5H5N5S/c6-5-9-3
    -2(4(11)10-5)7-1-8-3/h1H,
    (H4,6,7,8,9,10,11);
    WYWHKKSPHMUBEB-UHFFFAOYSA-N    		 S=C1c2ncnc2N=C(N1)N; NC1=Nc2[nH]cnc2C(=S
    )N1; c1[nH]c2c(n1)C(=S)NC(=N2)N    		 2-amino-1,9-dihydro-6H-purine-6-thione
    17980 DX5 15 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4+,5+/m0/s1;
    VJDOAZKNBQCAGE-VPENINKCSA-N    		 C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)
    O; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O
    )[CH](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)O
    CC(O)C(O)C(O)CO; OC[C@H](O)[C@@H](O)[C@H
    ](O)CO[P](O)(O)=O    		 D-XYLITOL-5-PHOSPHATE;
    D-HYLITOL-5-PHOSPHATE
    17981 DX6
    CHEMBL567351
    ZINC000036374070    		 3 C14 H14 N4 O InChI=1S/C14H14N4O/c15-14
    -17-12-11(13(19)18-14)10(
    8-16-12)7-6-9-4-2-1-3-5-9
    /h1-5,8H,6-7H2,(H4,15,16,
    17,18,19);
    GPZHVIFHNQJWLA-UHFFFAOYSA-N    		 O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3; c1ccc(c
    c1)CCc2c[nH]c3c2C(=O)NC(=N3)N; NC1=Nc2[n
    H]cc(CCc3ccccc3)c2C(=O)N1    		 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    17982 DX7
    CHEMBL578160
    ZINC000045300976    		 4 C13 H9 N5 O InChI=1S/C13H9N5O/c14-6-8
    -9-11(17-13(15)18-12(9)19
    )16-10(8)7-4-2-1-3-5-7/h1
    -5H,(H4,15,16,17,18,19);
    VQYNAWQVXOOXHS-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N;
    NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1;
    N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3    		 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    17983 DX8
    CHEMBL577934
    ZINC000045300422    		 4 C14 H11 N5 O2 InChI=1S/C14H11N5O2/c1-21
    -8-4-2-7(3-5-8)11-9(6-15)
    10-12(17-11)18-14(16)19-1
    3(10)20/h2-5H,1H3,(H4,16,
    17,18,19,20);
    XIQVXNJSPIMGQQ-UHFFFAOYSA-N    		 COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N;
    N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3;
    COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C
    #N    		 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    17984 DX9 2 C26 H28 N4 O3 InChI=1S/C26H28N4O3/c1-16
    (27)30-11-10-23(15-30)33-
    22-8-6-19(7-9-22)24(26(31
    )32)13-17-2-3-18-4-5-20(2
    5(28)29)14-21(18)12-17/h2
    -9,12,14,23-24,27H,10-11,
    13,15H2,1H3,(H3,28,29)(H,
    31,32)/b27-16+/t23-,24-/m
    0/s1;
    AGRCGQSFFMCBRE-DGUCVARSSA-N    		 O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)C1)cc2)C
    c4cc3cc(C(=[N@H])N)ccc3cc4; [H]/N=C(\C)/
    N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4cc
    c(cc4c3)/C(=N/[H])/N)C(=O)O; CC(=N)N1CC[
    CH](C1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)
    C(N)=N)C(O)=O; CC(=N)N1CC[C@@H](C1)Oc2cc
    c(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)
    =O; [H]N=C(C)N1CCC(C1)Oc2ccc(cc2)C(Cc3cc
    c4ccc(cc4c3)C(=N[H])N)C(=O)O    		 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid;
    DX9056A
    17985 DXA
    DB04240
    ZINC000012504239    		 0 C24 H30 O7 InChI=1S/C24H30O7/c1-5-11
    (2)16-7-6-13-8-14-9-15(24
    (31-4)23(30)20(27)12(3)25
    )10-17(26)18(14)22(29)19(
    13)21(16)28/h6-8,11-12,15
    ,20,24-25,27-29H,5,9-10H2
    ,1-4H3/t11-,12-,15-,20+,2
    4+/m1/s1;
    XGORHSPGULYMCV-HHYQQTLHSA-N    		 CC[C@@H](C)c1ccc2cc3C[C@H](CC(=O)c3c(O)c
    2c1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O;
    O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(
    O)c1c2O)C(C)CC)C3; CC[CH](C)c1ccc2cc3C[C
    H](CC(=O)c3c(O)c2c1O)[CH](OC)C(=O)[CH](O
    )[CH](C)O; CCC(C)c1ccc2cc3c(c(c2c1O)O)C(
    =O)CC(C3)C(C(=O)C(C(C)O)O)OC; CC[C@@H](C
    )c1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C
    @@H](C(=O)[C@H]([C@@H](C)O)O)OC    		 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
    17986 DXB
    ZINC000033821282    		 0 C21 H24 O7 InChI=1S/C21H24O7/c1-9-4-
    5-11-6-12-7-13(21(28-3)20
    (27)18(25)10(2)22)8-14(23
    )15(12)19(26)16(11)17(9)2
    4/h4-6,10,13,18,21-22,24-
    26H,7-8H2,1-3H3/t10-,13+,
    18-,21-/m0/s1;
    XBKVKSRQTHGEJA-LAHPPJGFSA-N    		 Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)
    C(C(C)O)O)OC; O=C(C(O)C(O)C)C(OC)C3CC(=O
    )c2c(cc1ccc(c(O)c1c2O)C)C3; Cc1ccc2cc3c(
    c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C
    @H]([C@H](C)O)O)OC; CO[CH]([CH]1CC(=O)c2
    c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH]
    (C)O; CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c
    (C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O    		 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE
    17987 DXC
    CHEMBL406393
    DB03619
    ZINC000003914810    		 109 C24 H40 O4 InChI=1S/C24H40O4/c1-14(4
    -9-22(27)28)18-7-8-19-17-
    6-5-15-12-16(25)10-11-23(
    15,2)20(17)13-21(26)24(18
    ,19)3/h14-21,25-26H,4-13H
    2,1-3H3,(H,27,28)/t14-,15
    -,16-,17+,18-,19+,20+,21+
    ,23+,24-/m1/s1;
    KXGVEGMKQFWNSR-LLQZFEROSA-N    		 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    [CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C
    @H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H]
    (C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)
    O)C)O)C; CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC
    4C3(CCC(C4)O)C)O)C; C[C@H](CCC(O)=O)[C@H
    ]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@
    ]4(C)[C@H]3C[C@H](O)[C@]12C; O=C(O)CCC(C
    4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C    		 (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
    DEOXYCHOLIC ACID
    17988 DXD
    ZINC000058638584    		 0 C6 H13 O6 P InChI=1S/C6H13O6P/c7-5-1-
    4(6(8)2-5)3-12-13(9,10)11
    /h4-8H,1-3H2,(H2,9,10,11)
    /t4-,5+,6+/m1/s1;
    BSAJVOLDMHTVPM-SRQIZXRXSA-N    		 O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1
    ; C1C(CC(C1COP(=O)(O)O)O)O; O=P(OCC1CC(O
    )CC1O)(O)O; O[CH]1C[CH](O)[CH](CO[P](O)(
    O)=O)C1; C1[C@@H](C[C@@H]([C@H]1COP(=O)(
    O)O)O)O    		 (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
    17989 DXE
    CHEMBL1232411
    DB01749
    ZINC000001690289    		 19 C4 H10 O2 InChI=1S/C4H10O2/c1-5-3-4
    -6-2/h3-4H2,1-2H3;
    XTHFKEDIFFGKHM-UHFFFAOYSA-N    		 O(C)CCOC; COCCOC 1,2-DIMETHOXYETHANE
    17990 DXF
    ZINC000103539830    		 2 C16 H18 N4 O8 S InChI=1S/C16H18N4O8S/c1-2
    6-20-12(10-3-2-4-27-10)13
    (22)18-9(5-21)14-19-11(15
    (23)24)8(7-29-14)6-28-16(
    17)25/h2-5,9,14,19H,6-7H2
    ,1H3,(H2,17,25)(H,18,22)(
    H,23,24)/b20-12-/t9-,14-/
    m1/s1;
    RUUDYXYLGTZCPN-VRVPSKPHSA-N    		 CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC
    (N)=O)CS1)C(O)=O)c2occc2; O=CC(NC(=O)C(=
    N\OC)/c1occc1)C2SCC(=C(N2)C(=O)O)COC(=O)
    N; CON=C(c1ccco1)C(=O)NC(C=O)C2NC(=C(CS2
    )COC(=O)N)C(=O)O; CO/N=C(/c1ccco1)\C(=O)
    N[C@H](C=O)[C@@H]2NC(=C(CS2)COC(=O)N)C(=
    O)O; CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(COC
    (N)=O)CS1)C(O)=O)c2occc2    		 (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cefuroxime, bound form
    17991 DXG
    DB03212    		 4 C6 H8 O7 InChI=1S/C6H10O7/c7-2(4(9
    )6(12)13)1-3(8)5(10)11/h2
    -4,7-9H,1H2,(H,10,11)(H,1
    2,13)/p-2/t2-,3-,4+/m0/s1;
    WZLURCXZSPTANB-YVZJFKFKSA-L    		 O[CH](C[CH](O)C([O-])=O)[CH](O)C([O-])=O
    ; C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O; C([
    C@@H]([C@H](C(=O)[O-])O)O)[C@@H](C(=O)[O
    -])O; O[C@@H](C[C@H](O)C([O-])=O)[C@@H](
    O)C([O-])=O; O=C([O-])C(O)CC(O)C(O)C([O-
    ])=O    		 4-DEOXYGLUCARATE
    17992 DXH
    CHEMBL3752910
    ZINC000070466439    		 2 C26 H20 F3 N7 O InChI=1S/C26H20F3N7O/c1-1
    5-8-9-16(25(37)32-19-7-3-
    6-18(12-19)26(27,28)29)11
    -21(15)33-23-20-14-31-36(
    2)24(20)35-22(34-23)17-5-
    4-10-30-13-17/h3-14H,1-2H
    3,(H,32,37)(H,33,34,35);
    ZCCPLJOKGAACRT-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cccc(c5)C(F)(F)F; Cn1ncc2c(Nc3cc(c
    cc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5
    cccnc5    		 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    17993 DXJ
    CHEMBL4469540
    ZINC000002101359    		 1 C13 H20 O InChI=1S/C13H20O/c1-11(2)
    7-5-8-12(3)9-6-10-13(4)14
    /h6-7,9-10H,5,8H2,1-4H3/b
    10-6+,12-9+;
    JXJIQCXXJGRKRJ-KOOBJXAQSA-N    		 CC(=CCC/C(=C/C=C/C(=O)C)/C)C; [C@H](=CC(
    C)=O)\C=C(\CC\C=C(\C)C)C; CC(=CCCC(=CC=C
    C(=O)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=O; CC
    (C)=CCC\C(C)=C\C=C\C(C)=O    		 (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;
    Pseudoionone
    17994 DXK 4 C11 H10 N6 InChI=1S/C11H10N6/c1-17-1
    1-8(6-14-17)9(12)15-10(16
    -11)7-3-2-4-13-5-7/h2-6H,
    1H3,(H2,12,15,16);
    RWOFPWSZGRSDPB-UHFFFAOYSA-N    		 Cn1ncc2c(N)nc(nc12)c3cccnc3; Cn1c2c(cn1)
    c(nc(n2)c3cccnc3)N    		 1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
    17995 DXL
    ZINC000101604212    		 7 C5 H8 O7 InChI=1S/C5H8O7/c6-1(2(7)
    4(9)10)3(8)5(11)12/h1-3,6
    -8H,(H,9,10)(H,11,12)/t1-
    ,2-,3+;
    NPTTZSYLTYJCPR-FFEAPLRNSA-N    		 [C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O; O[
    CH]([CH](O)C(O)=O)[CH](O)C(O)=O; O[C@H](
    [C@@H](O)C(O)=O)[C@H](O)C(O)=O; O=C(O)C(
    O)C(O)C(O)C(=O)O; C(C(C(=O)O)O)(C(C(=O)O
    )O)O    		 D-xylaric acid;
    m-Xylarate
    17996 DXM 1 C25 H24 F2 N6 O2 S InChI=1S/C25H24F2N6O2S/c1
    -13-10-21(31-32(13)2)28-1
    8-12-17(30-33(3)25(18)35)
    15-8-9-16(26)23(22(15)27)
    29-24(34)20-11-14-6-4-5-7
    -19(14)36-20/h8-12H,4-7H2
    ,1-3H3,(H,28,31)(H,29,34);
    CAJCMVSBNVIKHV-UHFFFAOYSA-N    		 Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)
    c4sc5CCCCc5c4)c3F)cc1C; C1=C(C(=O)N(C)N=
    C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc
    5nn(C)c(c5)C; Cc1cc(nn1C)NC2=CC(=NN(C2=O
    )C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F    		 N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
    17997 DXN 0 C6 H13 O6 P InChI=1/C6H13O6P/c7-5-1-4
    (6(8)2-5)3-12-13(9,10)11/
    h4-8H,1-3H2,(H2,9,10,11)/
    t4-,5+,6+/m1/s1/f/h9-10H;
    BSAJVOLDMHTVPM-RSYUNOELDY    		 O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1
    ; C1C(CC(C1COP(=O)(O)O)O)O; O=P(OCC1CC(O
    )CC1O)(O)O; O[CH]1C[CH](O)[CH](CO[P](O)(
    O)=O)C1; C1[C@@H](C[C@@H]([C@H]1COP(=O)(
    O)O)O)O    		 (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
    17998 DXO
    CHEMBL3414690
    ZINC000221483075    		 1 C16 H21 N5 S InChI=1S/C16H21N5S/c1-11-
    5-4-6-12(2)13(11)14-18-15
    (20-16(19-14)22-3)21-9-7-
    17-8-10-21/h4-6,17H,7-10H
    2,1-3H3;
    BTBDLXYXRSAUSS-UHFFFAOYSA-N    		 n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C; CSc1
    nc(nc(n1)c2c(C)cccc2C)N3CCNCC3; Cc1cccc(
    c1c2nc(nc(n2)SC)N3CCNCC3)C    		 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE
    17999 DXP
    CHEMBL1232414
    DB02496    		 22 C5 H11 O7 P InChI=1S/C5H11O7P/c1-3(6)
    5(8)4(7)2-12-13(9,10)11/h
    4-5,7-8H,2H2,1H3,(H2,9,10
    ,11)/t4-,5-/m1/s1;
    AJPADPZSRRUGHI-RFZPGFLSSA-N    		 CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O; CC(=
    O)C(C(COP(=O)(O)O)O)O; CC(=O)[CH](O)[CH]
    (O)CO[P](O)(O)=O; CC(=O)[C@@H](O)[C@H](O
    )CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(=O)
    C    		 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
    18000 DXQ
    CHEMBL576781
    ZINC000036382580    		 2 C26 H43 N7 O2 InChI=1S/C26H43N7O2/c1-30
    (2)10-7-17-35-24-19-22-21
    (18-23(24)34-5)25(27-20-8
    -13-32(4)14-9-20)29-26(28
    -22)33-12-6-11-31(3)15-16
    -33/h18-20H,6-17H2,1-5H3,
    (H,27,28,29);
    XIVUGRBSBIXXJE-UHFFFAOYSA-N    		 C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(
    CC4)C)OC)OCCCN(C)C; COc1cc2c(NC3CCN(C)CC
    3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4; CN1CC
    CN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC
    )OCCCN(C)C; O(c3cc2nc(nc(NC1CCN(C)CC1)c2
    cc3OC)N4CCCN(C)CC4)CCCN(C)C    		 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
    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