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 ";".

    • << < 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    20801 G77 2 C33 H40 F2 N4 O7 S2 InChI=1S/C33H40F2N4O7S2/c
    1-17(2)14-39(48(42,43)23-
    5-6-26-30(13-23)47-32(37-
    26)36-21-3-4-21)15-28(40)
    27(9-18-7-19(34)10-20(35)
    8-18)38-33(41)46-29-12-22
    -11-24-25(29)16-44-31(24)
    45-22/h5-8,10,13,17,21-22
    ,24-25,27-29,31,40H,3-4,9
    ,11-12,14-16H2,1-2H3,(H,3
    6,37)(H,38,41)/t22-,24+,2
    5+,27+,28-,29-,31+/m1/s1;
    NIEVROCNBOLPOX-ICXDCVPKSA-N    		 CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC
    3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6
    )NC7CC7; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F
    )cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C
    @@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC
    7CC7)sc6c5; Fc1cc(cc(F)c1)CC(NC(=O)OC1CC
    2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1
    ccc2nc(NC3CC3)sc2c1; CC(C)CN(C[CH](O)[CH
    ](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3C[CH
    ]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(N
    C7CC7)sc6c5; CC(C)CN(C[C@H]([C@H](Cc1cc(
    cc(c1)F)F)NC(=O)O[C@@H]2C[C@H]3C[C@H]4[C
    @@H]2CO[C@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc
    (n6)NC7CC7    		 (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
    20802 G79
    CHEMBL2426453
    ZINC000096929552    		 2 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-2
    1(2)19-34(43(37,38)24-14-
    12-23(39-3)13-15-24)20-27
    (35)26(18-22-8-5-4-6-9-22
    )33-32(36)42-29-11-7-10-2
    8-30(29)25-16-17-40-31(25
    )41-28/h4-6,8-9,12-15,21,
    25-31,35H,7,10-11,16-20H2
    ,1-3H3,(H,33,36)/t25-,26+
    ,27-,28-,29+,30-,31+/m1/s
    1;
    ORJPZJYXIFRPSW-OTTDUJIMSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)O[CH]3CCC[CH]4O[CH]
    5OCC[CH]5[CH]34; O=S(=O)(c1ccc(OC)cc1)N(
    CC(C)C)CC(O)C(NC(=O)OC2CCCC3OC4OCCC4C23)
    Cc5ccccc5; CC(C)CN(C[C@H]([C@H](Cc1ccccc
    1)NC(=O)O[C@H]2CCC[C@@H]3[C@H]2[C@H]4CCO
    [C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC; CC(C)C
    N(CC(C(Cc1ccccc1)NC(=O)OC2CCCC3C2C4CCOC4
    O3)O)S(=O)(=O)c5ccc(cc5)OC; COc1ccc(cc1)
    [S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2c
    cccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[
    C@@H]5[C@@H]34    		 (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    20803 G7A
    ZINC000142782028    		 1 C16 H16 F3 N3 O2 InChI=1S/C16H16F3N3O2/c1-
    2-9-3-5-10(6-4-9)12-7-13(
    16(17,18)19)22-14(21-12)1
    1(8-20-22)15(23)24/h3-6,8
    ,12-13,21H,2,7H2,1H3,(H,2
    3,24)/t12-,13+/m1/s1;
    PZUHMVXZBLEHFM-OLZOCXBDSA-N    		 CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)
    O)N2)C(F)(F)F; CCc1ccc(cc1)[C@H]2C[C@H](
    n3ncc(C(O)=O)c3N2)C(F)(F)F; CCc1ccc(cc1)
    C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F; O=C(O
    )c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F; CC
    c1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C
    (F)(F)F    		 (5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
    20804 G7B
    CHEMBL4649595    		 0 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-5(
    13)6-4-15-8(11-6)12-7(14)
    9(2,3)10/h4H,10H2,1-3H3,(
    H,11,12,14);
    FFVMFJPYEKSYFF-UHFFFAOYSA-N    		 CC(=O)c1csc(NC(=O)C(C)(C)N)n1; CC(=O)c1c
    sc(n1)NC(=O)C(C)(C)N    		 2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
    20805 G7C 4 C23 H47 N O24 P2 InChI=1S/C23H47NO24P2/c1-
    9(28)24-17-21(38)20(37)16
    (4-27)47-23(17)48-22(14(3
    3)7-45-49(39,40)43-5-12(3
    1)18(35)10(29)2-25)15(34)
    8-46-50(41,42)44-6-13(32)
    19(36)11(30)3-26/h10-23,2
    5-27,29-38H,2-8H2,1H3,(H,
    24,28)(H,39,40)(H,41,42)/
    t10?,11?,12-,13+,14+,15-,
    16-,17-,18+,19?,20-,21-,2
    2+,23+/m1/s1;
    UQOCSXCRLULBKU-APIFBWIWSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO
    )O[C@H]1O[C@@H]([C@@H](O)CO[P](O)(=O)OC[
    C@@H](O)[C@@H](O)C(O)CO)[C@H](O)CO[P](O)
    (=O)OC[C@H](O)C(O)C(O)CO; CC(=O)N[C@@H]1
    [C@H]([C@@H]([C@H](O[C@H]1OC([C@@H](COP(
    =O)(O)OC[C@@H]([C@H]([C@H](CO)O)O)O)O)[C
    @H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O
    )O)O)CO)O)O; CC(=O)NC1C(C(C(OC1OC(C(COP(
    =O)(O)OCC(C(C(CO)O)O)O)O)C(COP(=O)(O)OCC
    (C(C(CO)O)O)O)O)CO)O)O; CC(=O)N[CH]1[CH]
    (O)[CH](O)[CH](CO)O[CH]1O[CH]([CH](O)CO[
    P](O)(=O)OC[CH](O)[CH](O)C(O)CO)[CH](O)C
    O[P](O)(=O)OC[CH](O)C(O)C(O)CO    		 [(2~{S},4~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)-5-[oxidanyl-[(2~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
    20806 G7D 1 C19 H19 N7 O7 InChI=1S/C19H19N7O7/c20-1
    9-25-15-14(17(31)26-19)23
    -9(7-22-15)6-21-8-1-2-10(
    12(27)5-8)16(30)24-11(18(
    32)33)3-4-13(28)29/h1-2,5
    ,7,11,21,27H,3-4,6H2,(H,2
    4,30)(H,28,29)(H,32,33)(H
    3,20,22,25,26,31)/t11-/m0
    /s1;
    WEDDXRUKABMRIT-NSHDSACASA-N    		 c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C
    (=O)N[C@@H](CCC(=O)O)C(=O)O; C2(c3nc(CNc
    1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3
    N=C(N)N2)=O; NC1=Nc2ncc(CNc3ccc(c(O)c3)C
    (=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1; c1
    cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=
    O)NC(CCC(=O)O)C(=O)O; NC1=Nc2ncc(CNc3ccc
    (c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2
    C(=O)N1    		 N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid
    20807 G7E 2 C21 H25 N5 O4 S InChI=1S/C21H25N5O4S/c1-1
    3(27)17-18(31-21(24-17)25
    -19(28)16-12-22-6-7-23-16
    )14-2-4-15(5-3-14)20(29)2
    6-8-10-30-11-9-26/h2-5,16
    ,22-23H,6-12H2,1H3,(H,24,
    25,28);
    ONQFETXPMZBVQB-UHFFFAOYSA-N    		 CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C
    (=O)N4CCOCC4; CC(=O)c1c(sc(n1)NC(=O)C2CN
    CCN2)c3ccc(cc3)C(=O)N4CCOCC4    		 ~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
    20808 G7F 1 C12 H16 N2 O S InChI=1S/C12H16N2OS/c1-3-
    12(15)14(2)8-11-13-9-6-4-
    5-7-10(9)16-11/h3H,1,4-8H
    2,2H3;
    YJZOYCOTGFHVFV-UHFFFAOYSA-N    		 CN(Cc1sc2CCCCc2n1)C(=O)C=C; CN(Cc1nc2c(s
    1)CCCC2)C(=O)C=C    		 N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
    20809 G7G
    CHEMBL3527014
    ZINC000034774793    		 2 C21 H18 O11 InChI=1S/C21H18O11/c22-9-
    3-1-8(2-4-9)11-7-30-13-6-
    10(5-12(23)14(13)15(11)24
    )31-21-18(27)16(25)17(26)
    19(32-21)20(28)29/h1-7,16
    -19,21-23,25-27H,(H,28,29
    )/t16-,17-,18+,19-,21+/m0
    /s1;
    JIVINIISUDEORF-ZFORQUDYSA-N    		 c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)OC4C(C(C(
    C(O4)C(=O)O)O)O)O)O; O[C@@H]1[C@@H](O)[C
    @@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3c(
    OC=C(C3=O)c4ccc(O)cc4)c2; c1cc(ccc1C2=CO
    c3cc(cc(c3C2=O)O)O[C@H]4[C@@H]([C@H]([C@
    @H]([C@H](O4)C(=O)O)O)O)O)O; O[CH]1[CH](
    O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc(O)c3c(O
    C=C(C3=O)c4ccc(O)cc4)c2    		 Genistein-7-O-glucuronide
    20810 G7H
    CHEMBL4640010    		 1 C20 H23 N5 O3 S InChI=1S/C20H23N5O3S/c1-1
    2(26)17-18(13-4-6-14(7-5-
    13)25-10-2-3-16(25)27)29-
    20(23-17)24-19(28)15-11-2
    1-8-9-22-15/h4-7,15,21-22
    H,2-3,8-11H2,1H3,(H,23,24
    ,28)/t15-/m1/s1;
    OKMNIGWEMMUEAF-OAHLLOKOSA-N    		 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(c
    c3)N4CCCC4=O; CC(=O)c1c(sc(n1)NC(=O)C2CN
    CCN2)c3ccc(cc3)N4CCCC4=O; CC(=O)c1c(sc(n
    1)NC(=O)[C@H]2CNCCN2)c3ccc(cc3)N4CCCC4=O
    ; CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc(
    cc3)N4CCCC4=O    		 (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
    20811 G7J 3 C8 H7 N O2 InChI=1S/C8H7NO2/c10-7-3-
    5-1-2-9-6(5)4-8(7)11/h1,3
    -4,9-10H,2H2;
    RWEUJNADLANQCX-UHFFFAOYSA-N    		 C1C=C2C=C(C(=O)C=C2N1)O; OC1=CC2=CCNC2=C
    C1=O; N1CC=C2C=C(O)C(C=C12)=O    		 5-hydroxy-1,2-dihydro-6H-indol-6-one
    20812 G7K
    CHEMBL2441285    		 2 C24 H23 F3 N6 O2 S InChI=1S/C24H23F3N6O2S/c1
    -35-20-11-10-17-21(33-20)
    36-23(29-17)32-19-12-18(2
    4(26,27)13-2-4-14(25)5-3-
    13)30-22(31-19)28-15-6-8-
    16(34)9-7-15/h2-5,10-12,1
    5-16,34H,6-9H2,1H3,(H2,28
    ,29,30,31,32)/t15-,16-;
    PFDUFECOJKSDAT-WKILWMFISA-N    		 COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)C
    C4)n3)C(F)(F)c5ccc(F)cc5)sc2n1; COc1ccc2
    c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5
    ccc(cc5)F)(F)F; Fc1ccc(cc1)C(F)(F)c2nc(n
    c(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5; CO
    c1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)
    C(F)(F)c5ccc(F)cc5)sc2n1    		 trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
    20813 G7L 2 C9 H9 F3 N2 O S InChI=1S/C9H9F3N2OS/c1-3-
    8(15)14(2)4-7-13-6(5-16-7
    )9(10,11)12/h3,5H,1,4H2,2
    H3;
    ZPJNBQRFMJDXHX-UHFFFAOYSA-N    		 CN(Cc1nc(cs1)C(F)(F)F)C(=O)C=C; CN(Cc1sc
    c(n1)C(F)(F)F)C(=O)C=C    		 N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
    20814 G7M
    CHEMBL1232939
    DB03593
    ZINC000004096273    		 16 C11 H17 N5 O8 P InChI=1S/C11H16N5O8P/c1-1
    5-3-16(8-5(15)9(19)14-11(
    12)13-8)10-7(18)6(17)4(24
    -10)2-23-25(20,21)22/h3-4
    ,6-7,10,17-18H,2H2,1H3,(H
    4-,12,13,14,19,20,21,22)/
    p+1/t4-,6-,7-,10-/m1/s1;
    AOKQNZVJJXPUQA-KQYNXXCUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO
    P(=O)(O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
    ; O=P(O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC
    3=O)C(O)C1O; C[n+]1cn([C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O
    )c13; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O    		 N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE
    20815 G7N
    CHEMBL4640700    		 1 C14 H17 N7 O2 S InChI=1S/C14H17N7O2S/c1-6
    (19-13(16)17)12(23)21-14-
    20-10(7(2)22)11(24-14)8-3
    -9(15)5-18-4-8/h3-6H,15H2
    ,1-2H3,(H4,16,17,19)(H,20
    ,21,23)/t6-/m1/s1;
    GSSILESOVFXWIC-ZCFIWIBFSA-N    		 C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c
    (n1)C(C)=O; CC(C(=O)Nc1nc(c(s1)c2cc(cnc2
    )N)C(=O)C)NC(=N)N; C[CH](NC(N)=N)C(=O)Nc
    1sc(c2cncc(N)c2)c(n1)C(C)=O; [H]/N=C(/N)
    \N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(
    =O)C    		 (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
    20816 G7O 2 C14 H14 N2 O S InChI=1S/C14H14N2OS/c1-2-
    14(17)16(10-7-8-10)9-13-1
    5-11-5-3-4-6-12(11)18-13/
    h2-6,10H,1,7-9H2;
    UIQVVKYYEHVSIZ-UHFFFAOYSA-N    		 C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3; C=CC(=O)
    N(Cc1sc2ccccc2n1)C3CC3    		 N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide
    20817 G7P
    ZINC000039129324    		 1 C7 H15 O8 P InChI=1S/C7H15O8P/c8-4-3(
    1-2-16(12,13)14)15-7(11)6
    (10)5(4)9/h3-11H,1-2H2,(H
    2,12,13,14)/t3-,4-,5+,6-,
    7-/m1/s1;
    POGBMBNNYPHAGN-XUUWZHRGSA-N    		 C(CP(=O)(O)O)C1C(C(C(C(O1)O)O)O)O; O[CH]
    1O[CH](CC[P](O)(O)=O)[CH](O)[CH](O)[CH]1
    O; C(CP(=O)(O)O)[C@@H]1[C@H]([C@@H]([C@H
    ]([C@@H](O1)O)O)O)O; O=P(O)(O)CCC1OC(O)C
    (O)C(O)C1O; O[C@@H]1O[C@H](CC[P](O)(O)=O
    )[C@@H](O)[C@H](O)[C@H]1O    		 6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose;
    6,7-dideoxy-7-phosphono-beta-D-gluco-heptose;
    6,7-dideoxy-7-phosphono-D-gluco-heptose;
    6,7-dideoxy-7-phosphono-gluco-heptose
    20818 G7Q
    CHEMBL4633281    		 1 C18 H26 F2 N4 O2 S InChI=1S/C18H26F2N4O2S/c1
    -12(25)14-11-27-17(22-14)
    23-16(26)15-10-21-7-9-24(
    15)8-4-13-2-5-18(19,20)6-
    3-13/h11,13,15,21H,2-10H2
    ,1H3,(H,22,23,26)/t15-/m1
    /s1;
    XAAULFWATXYIOV-OAHLLOKOSA-N    		 CC(=O)c1csc(n1)NC(=O)C2CNCCN2CCC3CCC(CC3
    )(F)F; CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3
    CCC(F)(F)CC3)n1; CC(=O)c1csc(NC(=O)[C@H]
    2CNCCN2CCC3CCC(F)(F)CC3)n1; CC(=O)c1csc(
    n1)NC(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F    		 (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
    20819 G7R
    CHEMBL2075048
    ZINC000001533769    		 2 C31 H36 N4 O6 InChI=1S/C31H36N4O6/c1-36
    -24-8-7-19(13-25(24)37-2)
    9-11-32-31-33-23-17-29(41
    -6)28(40-5)16-22(23)30(34
    -31)35-12-10-20-14-26(38-
    3)27(39-4)15-21(20)18-35/
    h7-8,13-17H,9-12,18H2,1-6
    H3,(H,32,33,34);
    PPMZZFZYBXDSRH-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CCNc2nc3cc(c(cc3c(n2)N4CCc
    5cc(c(cc5C4)OC)OC)OC)OC; COc1ccc(CCNc2nc
    3cc(OC)c(OC)cc3c(n2)N4CCc5cc(OC)c(OC)cc5
    C4)cc1OC; COc1ccc(cc1OC)CCNc1nc2cc(OC)c(
    OC)cc2c(n1)N1Cc2cc(OC)c(cc2CC1)OC    		 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine
    20820 G7T 1 C26 H24 F4 N6 O2 InChI=1S/C26H24F4N6O2/c1-
    13(2)36-25-22(24(31)32-12
    -33-25)23(35-36)17-6-5-16
    (10-14(17)3)34-21(38)9-8-
    20(37)15-4-7-19(27)18(11-
    15)26(28,29)30/h4-7,10-13
    H,8-9H2,1-3H3,(H,34,38)(H
    2,31,32,33);
    QTIJDEKGLBXUPB-UHFFFAOYSA-N    		 CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c
    3)C(F)(F)F)cc2C)c4c(N)ncnc14; Cc1cc(ccc1
    c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4c
    cc(c(c4)C(F)(F)F)F    		 ~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
    20821 G7U 2 C23 H44 N3 O10 P InChI=1S/C23H44N3O10P/c1-
    4-5-6-7-8-9-10-17(27)15-1
    8(28)21(31)26-14-13-24-19
    (29)11-12-25-22(32)20(30)
    23(2,3)16-36-37(33,34)35/
    h18,20,28,30H,4-16H2,1-3H
    3,(H,24,29)(H,25,32)(H,26
    ,31)(H2,33,34,35)/t18-,20
    +/m1/s1;
    BTRNTPSBBUMIHA-QUCCMNQESA-N    		 CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)O)O)O; CCCCCCCCC(=O)C[C
    @@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CCCCCCCCC(=O)C[C@H](C
    (=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=
    O)(O)O)O)O; CCCCCCCCC(=O)C[CH](O)C(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)
    =O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)N
    CCNC(=O)C(O)CC(=O)CCCCCCCC    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide
    20822 G7V
    CHEMBL5205867    		 4 C22 H21 N5 O InChI=1S/C22H21N5O/c1-14-
    11-21(25-18-6-3-16(13-23)
    4-7-18)19-12-17(20-9-10-2
    4-26-20)5-8-22(19)27(14)1
    5(2)28/h3-10,12,14,21,25H
    ,11H2,1-2H3,(H,24,26)/t14
    -,21+/m0/s1;
    DFHREBKXJWXHKG-LHSJRXKWSA-N    		 CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4cc
    c(cc4)C#N; C[C@H]1C[C@H](c2cc(ccc2N1C(=O
    )C)c3cc[nH]n3)Nc4ccc(cc4)C#N; C[CH]1C[CH
    ](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[
    nH]n4; C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3c
    c(ccc3N1C(C)=O)c4cc[nH]n4; c1c(nnc1)c4cc
    3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4    		 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
    20823 G7W 1 C25 H20 F4 N6 O2 InChI=1S/C25H20F4N6O2/c1-
    13(2)35-24-21(23(30)31-12
    -32-24)22(34-35)14-3-6-16
    (7-4-14)33-20(37)10-9-19(
    36)15-5-8-18(26)17(11-15)
    25(27,28)29/h3-13H,1-2H3,
    (H,33,37)(H2,30,31,32)/b1
    0-9+;
    UNZLHTLRBOOXGC-MDZDMXLPSA-N    		 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O)
    c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N; CC(C)n1n
    c(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(
    F)F)cc2)c4c(N)ncnc14; CC(C)n1c2c(c(n1)c3
    ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)(
    F)F)F)c(ncn2)N; CC(C)n1nc(c2ccc(NC(=O)\C
    =C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)
    ncnc14    		 (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
    20824 G7X
    CHEMBL228814
    DB06188
    ZINC000011680799    		 7 C30 H33 Cl N4 O2 InChI=1S/C30H33ClN4O2/c1-
    20(2)27(34(17-7-16-32)29(
    36)23-12-10-21(3)11-13-23
    )28-33-26-18-24(31)14-15-
    25(26)30(37)35(28)19-22-8
    -5-4-6-9-22/h4-6,8-15,18,
    20,27H,7,16-17,19,32H2,1-
    3H3/t27-/m1/s1;
    QJZRFPJCWMNVAV-HHHXNRCGSA-N    		 CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3
    cc(Cl)ccc3C(=O)N2Cc4ccccc4; O=C(c1ccc(cc
    1)C)N(CCCN)C(C3=Nc2c(ccc(Cl)c2)C(=O)N3Cc
    4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[C
    @@H](C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(
    C)C; CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1
    )C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4; Cc1cc
    c(cc1)C(=O)N(CCCN)C(C2=Nc3cc(ccc3C(=O)N2
    Cc4ccccc4)Cl)C(C)C    		 ISPINESIB MESILATE
    20825 G7Z
    ZINC000070186934    		 2 C8 H12 N2 O3 InChI=1S/C8H12N2O3/c1-9-6
    (11)4-5-10-7(12)2-3-8(10)
    13/h2-5H2,1H3,(H,9,11);
    RCCJIJUHJOCJIV-UHFFFAOYSA-N    		 CNC(=O)CCN1C(=O)CCC1=O 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide
    20826 G80
    CHEMBL261309
    ZINC000029050999    		 0 C27 H43 N O4 S InChI=1S/C27H43NO4S/c1-6-
    25(4)15-21(32-22(30)16-33
    -19-9-13-28-14-10-19)26(5
    )17(2)7-11-27(18(3)24(25)
    31)12-8-20(29)23(26)27/h6
    ,17-19,21,23-24,28,31H,1,
    7-16H2,2-5H3/t17-,18+,21-
    ,23+,24+,25-,26+,27+/m1/s
    1;
    SFYIAMCXYRXIHH-MLOZCSCMSA-N    		 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@
    @H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O
    )CSC4CCNCC4)C; C[CH]1CC[C]23CCC(=O)[CH]2
    [C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC
    (=O)CSC4CCNCC4; O=C1CCC42C1C(C)(C(C)CC2)
    C(OC(=O)CSC3CCNCC3)CC(\C=C)(C)C(O)C4C; C
    C1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)O
    C(=O)CSC4CCNCC4)C; C[C@@H]1CC[C@@]23CCC(
    =O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C
    @@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4    		 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE
    20827 G81
    ZINC000095921253    		 3 C25 H37 N3 O6 InChI=1S/C25H37N3O6/c1-5-
    33-21(29)12-11-19(16-18-1
    3-14-26-22(18)30)27-23(31
    )20(15-17-9-7-6-8-10-17)2
    8-24(32)34-25(2,3)4/h6-10
    ,18-20H,5,11-16H2,1-4H3,(
    H,26,30)(H,27,31)(H,28,32
    )/t18-,19+,20-/m0/s1;
    CUCJJUOQGSQGLL-ZCNNSNEGSA-N    		 O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CC
    C(=O)OCC)Cc2ccccc2; CCOC(=O)CC[C@H](C[C@
    @H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)
    OC(C)(C)C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)
    C(Cc2ccccc2)NC(=O)OC(C)(C)C; CCOC(=O)CC[
    CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)N
    C(=O)OC(C)(C)C    		 ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
    20828 G82
    ZINC000098208923    		 3 C37 H50 N4 O9 InChI=1S/C37H50N4O9/c1-5-
    48-31(42)18-16-28(23-27-2
    0-21-38-33(27)44)39-35(46
    )30(22-25-12-8-6-9-13-25)
    40-34(45)29(17-19-32(43)5
    0-37(2,3)4)41-36(47)49-24
    -26-14-10-7-11-15-26/h6-1
    5,27-30H,5,16-24H2,1-4H3,
    (H,38,44)(H,39,46)(H,40,4
    5)(H,41,47)/t27-,28+,29-,
    30-/m0/s1;
    MMMLJIROCXIHMV-XJYHXZFBSA-N    		 O=C(OC(C)(C)C)CCC(NC(=O)OCc1ccccc1)C(=O)
    NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3cc
    ccc3; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2
    ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC
    c3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(
    =O)OC(C)(C)C)NC(=O)OCc3ccccc3; CCOC(=O)C
    C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2
    )NC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)OCc3c
    cccc3    		 ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
    20829 G83
    ZINC000098208924    		 4 C36 H48 N4 O9 InChI=1S/C36H48N4O9/c1-5-
    47-30(41)17-16-27(21-26-1
    8-19-37-32(26)43)38-33(44
    )28(20-24-12-8-6-9-13-24)
    39-34(45)29(22-31(42)49-3
    6(2,3)4)40-35(46)48-23-25
    -14-10-7-11-15-25/h6-15,2
    6-29H,5,16-23H2,1-4H3,(H,
    37,43)(H,38,44)(H,39,45)(
    H,40,46)/t26-,27+,28-,29-
    /m0/s1;
    DAQSBCFYXOITIO-CRNKYVSFSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)
    C)NC(=O)OCc3ccccc3; CCOC(=O)CCC(CC1CCNC1
    =O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)OC(C)
    (C)C)NC(=O)OCc3ccccc3; O=C(OC(C)(C)C)CC(
    NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O
    )NCC2)CCC(=O)OCC)Cc3ccccc3; CCOC(=O)CC[C
    H](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC
    (=O)[CH](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc
    3    		 ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
    20830 G84
    ZINC000098208925    		 2 C43 H54 N4 O8 InChI=1S/C43H54N4O8/c1-6-
    53-37(48)21-20-30(25-29-2
    2-23-44-39(29)49)45-40(50
    )36(24-28-14-8-7-9-15-28)
    46-41(51)38(27(2)55-43(3,
    4)5)47-42(52)54-26-35-33-
    18-12-10-16-31(33)32-17-1
    1-13-19-34(32)35/h7-19,27
    ,29-30,35-36,38H,6,20-26H
    2,1-5H3,(H,44,49)(H,45,50
    )(H,46,51)(H,47,52)/t27-,
    29+,30-,36+,38+/m1/s1;
    KZMJRFUAZFUTII-YAPRVMGASA-N    		 O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(=
    O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)C
    (OC(C)(C)C)C; CCOC(=O)CC[C@H](C[C@@H]1CC
    NC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]
    (NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC
    (C)(C)C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(
    Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OC
    C3c4ccccc4-c5c3cccc5; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c4c
    cccc4-c5c3cccc5; CCOC(=O)CC[CH](C[CH]1CC
    NC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC
    (=O)OCC3c4ccccc4c5ccccc35)[CH](C)OC(C)(C
    )C    		 O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    20831 G85
    ZINC000098208926    		 5 C35 H48 N4 O8 InChI=1S/C35H48N4O8/c1-5-
    45-30(40)17-16-27(21-26-1
    8-19-36-31(26)41)37-32(42
    )28(20-24-12-8-6-9-13-24)
    38-33(43)29(23-47-35(2,3)
    4)39-34(44)46-22-25-14-10
    -7-11-15-25/h6-15,26-29H,
    5,16-23H2,1-4H3,(H,36,41)
    (H,37,42)(H,38,43)(H,39,4
    4)/t26-,27+,28-,29-/m0/s1;
    JRBUWNJDFCUWEM-CRNKYVSFSA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=
    O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C;
    CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(
    =O)OCc3ccccc3; CCOC(=O)CC[CH](C[CH]1CCNC
    1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC(
    C)(C)C)NC(=O)OCc3ccccc3; CCOC(=O)CCC(CC1
    CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C)
    (C)C)NC(=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    20832 G86
    ZINC000098208927    		 1 C33 H52 N4 O8 InChI=1S/C33H52N4O8/c1-9-
    43-26(38)16-15-24(20-23-1
    7-18-34-28(23)39)35-29(40
    )25(19-22-13-11-10-12-14-
    22)36-30(41)27(21(2)44-32
    (3,4)5)37-31(42)45-33(6,7
    )8/h10-14,21,23-25,27H,9,
    15-20H2,1-8H3,(H,34,39)(H
    ,35,40)(H,36,41)(H,37,42)
    /t21-,23+,24-,25+,27+/m1/
    s1;
    SNZMLKYHPQYHPN-DPURIWRLSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)
    (C)C)NC(=O)OC(C)(C)C; CCOC(=O)CC[CH](C[C
    H]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[C
    H](NC(=O)OC(C)(C)C)[CH](C)OC(C)(C)C; CCO
    C(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC
    (=O)C(C(C)OC(C)(C)C)NC(=O)OC(C)(C)C; O=C
    (OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NC
    C1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C; C
    COC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@
    H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)
    C)[C@@H](C)OC(C)(C)C    		 N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    20833 G87
    CHEMBL2288020
    ZINC000002382739    		 1 C14 H13 Cl2 N5 O4 S InChI=1S/C14H13Cl2N5O4S/c
    1-7-4-5-8(15)12(11(7)16)2
    0-26(22,23)14-18-13-17-9(
    24-2)6-10(25-3)21(13)19-1
    4/h4-6,20H,1-3H3;
    VGHPMIFEKOFHHQ-UHFFFAOYSA-N    		 Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)
    OC)OC)Cl; c2(nc1n(c(cc(OC)n1)OC)n2)S(Nc3
    c(c(C)ccc3Cl)Cl)(=O)=O; COc1cc(OC)n2nc(n
    c2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl    		 Metosulam;
    N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
    20834 G88
    CHEMBL189217
    ZINC000013470225    		 4 C6 H11 O7 P InChI=1S/C6H11O7P/c7-5(8)
    2-1-4(6(9)10)3-14(11,12)1
    3/h4H,1-3H2,(H,7,8)(H,9,1
    0)(H2,11,12,13)/t4-/m1/s1;
    ISEYJGQFXSTPMQ-SCSAIBSYSA-N    		 C(CC(=O)O)C(CP(=O)(O)O)C(=O)O; OC(=O)CC[
    CH](C[P](O)(O)=O)C(O)=O; O=P(O)(O)CC(C(=
    O)O)CCC(=O)O; C(CC(=O)O)[C@H](CP(=O)(O)O
    )C(=O)O; OC(=O)CC[C@H](C[P](O)(O)=O)C(O)
    =O    		 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID
    20835 G89
    CHEMBL1817686
    ZINC000072113044    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-1
    9(2)16-31(40(35,36)23-11-
    9-21(37-3)10-12-23)17-26(
    32)25(13-20-7-5-4-6-8-20)
    30-29(34)39-22-14-24-27(3
    3)18-38-28(24)15-22/h4-12
    ,19,22,24-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t22-,2
    4-,25+,26-,27+,28-/m1/s1;
    LJPOEDMTSRUIGG-RVSUYJHDSA-N    		 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O
    )O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3O)O)S
    (=O)(=O)c4ccc(cc4)OC; CC(C)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2CC3C(C2)OCC3O)O)S(=O)(=O)c
    4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N(CC
    (C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C
    @H]3C[C@H]4OC[C@H](O)[C@H]4C3; O=S(=O)(c
    1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2
    C(OCC2O)C3)Cc4ccccc4; COc1ccc(cc1)[S](=O
    )(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(
    =O)O[CH]3C[CH]4OC[CH](O)[CH]4C3    		 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    20836 G8A
    CHEMBL2313158
    ZINC000095598155    		 1 C15 H15 I N4 O6 S InChI=1S/C15H15IN4O6S/c1-
    3-26-13(21)9-6-4-5-7-10(9
    )27(23,24)20-15(22)19-14-
    17-11(16)8-12(18-14)25-2/
    h4-8H,3H2,1-2H3,(H2,17,18
    ,19,20,22);
    MBKBRLAPOVKBPR-UHFFFAOYSA-N    		 CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(
    n2)I)OC; CCOC(=O)c1ccccc1[S](=O)(=O)NC(=
    O)Nc2nc(I)cc(OC)n2; c1(nc(nc(OC)c1)NC(=O
    )NS(c2ccccc2C(OCC)=O)(=O)=O)I    		 ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate;
    iodomuron methyl
    20837 G8B
    CHEMBL2177175
    ZINC000043053299    		 2 C23 H26 N6 O4 S InChI=1S/C23H26N6O4S/c1-2
    8-11-13-29(14-12-28)34(31
    ,32)17-9-7-16(8-10-17)19-
    15-25-22(24)21(26-19)23(3
    0)27-18-5-3-4-6-20(18)33-
    2/h3-10,15H,11-14H2,1-2H3
    ,(H2,24,25)(H,27,30);
    VUQAIGCULONGGN-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3
    )C(=O)Nc4ccccc4OC)N; COc1ccccc1NC(=O)c2n
    c(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4    		 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
    20838 G8C 2 C21 H42 N O8 P InChI=1S/C21H42NO8P/c1-3-
    5-7-9-11-13-20(23)27-17-1
    9(18-29-31(25,26)28-16-15
    -22)30-21(24)14-12-10-8-6
    -4-2/h19H,3-18,22H2,1-2H3
    ,(H,25,26)/t19-/m1/s1;
    UNACBKDVIYEXSL-LJQANCHMSA-N    		 CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC
    CCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN
    )OC(=O)CCCCCCC; CCCCCCCC(=O)OC[CH](CO[P]
    (O)(=O)OCCN)OC(=O)CCCCCCC; CCCCCCCC(=O)O
    C[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC    		 1,2-Dioctanoyl-SN-Glycero-3-Phosphoethanolamine
    20839 G8D
    ZINC000087529140    		 1 C10 H15 N5 O12 P2 InChI=1S/C10H15N5O12P2/c1
    1-9-13-6-3(7(18)14-9)12-1
    0(19)15(6)8-5(17)4(16)2(2
    6-8)1-25-29(23,24)27-28(2
    0,21)22/h2,4-5,8,16-17H,1
    H2,(H,12,19)(H,23,24)(H2,
    20,21,22)(H3,11,13,14,18)
    /t2-,4-,5-,8-/m1/s1;
    PQVZQFDCRLHZRP-UMMCILCDSA-N    		 C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)
    O)O)OP(=O)(O)OP(=O)(O)O; C([C@@H]1[C@H](
    [C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2
    =O)O)O)OP(=O)(O)OP(=O)(O)O; NC1=NC2=C(NC
    (=O)N2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(
    O)=O)[C@@H](O)[C@H]3O)C(=O)N1; NC1=NC2=C
    (NC(=O)N2[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    O)=O)[CH](O)[CH]3O)C(=O)N1    		 [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate;
    8-oxoguanosine-5'-diphosphate
    20840 G8E
    CHEMBL2177165
    ZINC000038469830    		 2 C20 H20 N6 O4 S InChI=1S/C20H20N6O4S/c21-
    19-18(20(27)24-15-2-1-7-2
    2-12-15)25-17(13-23-19)14
    -3-5-16(6-4-14)31(28,29)2
    6-8-10-30-11-9-26/h1-7,12
    -13H,8-11H2,(H2,21,23)(H,
    24,27);
    XNDBMYMVADOBNP-UHFFFAOYSA-N    		 c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=
    O)(=O)N4CCOCC4)N; Nc1ncc(nc1C(=O)Nc2cccn
    c2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4    		 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
    20841 G8F
    ZINC000012359521    		 1 C7 H9 N O3 S InChI=1S/C7H9NO3S/c1-11-6
    -3-2-4-7(5-6)12(8,9)10/h2
    -5H,1H3,(H2,8,9,10);
    VBKIEQKVSHDVGH-UHFFFAOYSA-N    		 COc1cccc(c1)S(=O)(=O)N; COc1cccc(c1)[S](
    N)(=O)=O    		 3-methoxybenzenesulfonamide
    20842 G8G 1 C12 H20 N4 O8 P2 S InChI=1S/C12H20N4O8P2S/c1
    -8(11(27)3-4-23-26(21,22)
    24-25(18,19)20)16(7-17)6-
    10-5-14-9(2)15-12(10)13/h
    5,7,27H,3-4,6H2,1-2H3,(H,
    21,22)(H2,13,14,15)(H2,18
    ,19,20)/b11-8-;
    ODQNREFTECDKDB-FLIBITNWSA-N    		 Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O
    P(=O)(O)O)\S)/C; Cc1ncc(c(n1)N)CN(C=O)C(
    =C(CCOP(=O)(O)OP(=O)(O)O)S)C; Cc1ncc(CN(
    C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c
    (N)n1; Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O
    )(=O)O[P](O)(O)=O)c(N)n1; S/C(CCOP(OP(O)
    (O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C    		 (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
    20843 G8H
    ZINC000009321981    		 12 C17 H14 N2 O InChI=1S/C17H14N2O/c20-17
    (19-16-7-3-4-10-18-16)12-
    13-8-9-14-5-1-2-6-15(14)1
    1-13/h1-11H,12H2,(H,18,19
    ,20);
    KXZCFXKLOSDNKK-UHFFFAOYSA-N    		 O=C(Cc1ccc2ccccc2c1)Nc3ccccn3; c1ccc2cc(
    ccc2c1)CC(=O)Nc3ccccn3    		 2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide
    20844 G8I 6 C6 H12 O3 InChI=1S/C6H12O3/c1-6(2,3
    )4(7)5(8)9/h4,7H,1-3H3,(H
    ,8,9)/t4-/m1/s1;
    FWVNWTNCNWRCOU-SCSAIBSYSA-N    		 CC(C)(C)C(C(=O)O)O; CC(C)(C)[C@@H](C(=O)
    O)O; O=C(O)C(O)C(C)(C)C; CC(C)(C)[CH](O)
    C(O)=O; CC(C)(C)[C@H](O)C(O)=O    		 (2S)-2-hydroxy-3,3-dimethylbutanoic acid
    20845 G8J
    ZINC000299853766    		 2 C22 H23 N5 O InChI=1S/C22H23N5O/c1-4-1
    9-17(21(23)27-22(24)26-19
    )7-5-14(2)18-13-16(6-8-20
    (18)28-3)15-9-11-25-12-10
    -15/h6,8-14H,4H2,1-3H3,(H
    4,23,24,26,27)/t14-/m0/s1;
    PPKWGSTVAQFAGZ-AWEZNQCLSA-N    		 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC
    )c3ccncc3; CCc1nc(N)nc(N)c1C#C[CH](C)c2c
    c(ccc2OC)c3ccncc3; CCc1nc(N)nc(N)c1C#C[C
    @H](C)c2cc(ccc2OC)c3ccncc3; c3(CC)c(C#CC
    (c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N; C
    Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3cc
    ncc3    		 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    20846 G8K
    CHEMBL4591755    		 4 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-26
    -17-9-12(10-18(27-2)20(17
    )28-3)19(25)16-11-23-21(2
    4-16)14-5-4-6-15-13(14)7-
    8-22-15/h4-11,22H,1-3H3,(
    H,23,24);
    WDMPGPZDSGODDF-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc
    c4[nH]ccc34; COc1cc(cc(c1OC)OC)C(=O)c2c[
    nH]c(n2)c3cccc4c3cc[nH]4; COc1c(OC)cc(cc
    1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4    		 [2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
    20847 G8L
    CHEMBL268809
    ZINC000000275697    		 1 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c10-14
    (12,13)8-5-1-3-7-4-2-6-11
    -9(7)8/h1-6H,(H2,10,12,13
    );
    ZTYZEUXZHGOXRT-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)S(=O)(=O)N; N[S](=O)(=O)
    c1cccc2cccnc12    		 quinoline-8-sulfonamide
    20848 G8M
    CHEMBL384474    		 3 C7 H11 N O4 InChI=1S/C7H11NO4/c8-5(7(
    11)12)3-1-2-4(3)6(9)10/h3
    -5H,1-2,8H2,(H,9,10)(H,11
    ,12)/t3-,4+,5+/m1/s1;
    SRAFHGOPGVYULO-WISUUJSJSA-N    		 C1CC(C1C(C(=O)O)N)C(=O)O; N[C@@H]([C@@H]
    1CC[C@@H]1C(O)=O)C(O)=O; O=C(O)C(N)C1CCC
    1C(=O)O; C1C[C@@H]([C@@H]1[C@@H](C(=O)O)
    N)C(=O)O; N[CH]([CH]1CC[CH]1C(O)=O)C(O)=
    O    		 (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxylic acid;
    (2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine
    20849 G8N
    CHEMBL2177179
    ZINC000038659926    		 1 C19 H26 N6 O4 S InChI=1S/C19H26N6O4S/c1-2
    4-8-10-25(11-9-24)30(27,2
    8)15-5-3-14(4-6-15)16-13-
    22-18(20)17(23-16)19(26)2
    1-7-12-29-2/h3-6,13H,7-12
    H2,1-2H3,(H2,20,22)(H,21,
    26);
    UGPIRDVEWKQIDA-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3
    )C(=O)NCCOC)N; COCCNC(=O)c1nc(cnc1N)c2cc
    c(cc2)[S](=O)(=O)N3CCN(C)CC3    		 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
    20850 G8O 3 C13 H12 O4 S InChI=1S/C13H12O4S/c1-16-
    10-7-11(17-2)9(13(14)15)6
    -8(10)12-4-3-5-18-12/h3-7
    H,1-2H3,(H,14,15);
    VAKYPMHQCMQOCN-UHFFFAOYSA-N    		 COc1cc(OC)c(cc1C(O)=O)c2sccc2; COc1cc(c(
    cc1c2cccs2)C(=O)O)OC    		 2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
    20851 G8Q 1 C16 H28 N2 O3 S InChI=1S/C16H28N2O3S/c1-1
    6(2,3)21-15(20)18(4)13(14
    (19)17-10-11-22)12-8-6-5-
    7-9-12/h5-9,13-15,17,19-2
    0,22H,10-11H2,1-4H3/t13-,
    14+,15+/m0/s1;
    HBKOTEFSPJNGLF-RRFJBIMHSA-N    		 CC(C)(C)O[C@H](N(C)[C@@H](c1ccccc1)[C@H]
    (NCCS)O)O; CN([C@H](O)OC(C)(C)C)[C@H]([C
    @@H](O)NCCS)c1ccccc1; CC(C)(C)OC(N(C)C(c
    1ccccc1)C(NCCS)O)O; CN([CH](O)OC(C)(C)C)
    [CH]([CH](O)NCCS)c1ccccc1    		 (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
    20852 G8R 2 C33 H42 N4 O7 S2 InChI=1S/C33H42N4O7S2/c1-
    19(2)16-37(46(40,41)23-10
    -11-26-30(15-23)45-32(35-
    26)34-21-8-9-21)17-28(38)
    27(12-20-6-4-3-5-7-20)36-
    33(39)44-29-14-22-13-24-2
    5(29)18-42-31(24)43-22/h3
    -7,10-11,15,19,21-22,24-2
    5,27-29,31,38H,8-9,12-14,
    16-18H2,1-2H3,(H,34,35)(H
    ,36,39)/t22-,24+,25+,27-,
    28+,29-,31+/m0/s1;
    QVXBJENHAYPWAW-XGNLSKQLSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2C[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4O3)O)
    S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)C
    N(CC(C(Cc1ccccc1)NC(=O)OC2CC3CC4C2COC4O3
    )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(
    C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C
    @H]2C[C@@H]3C[C@H]4[C@H](OC[C@@H]24)O3)[
    S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5; O=C(OC1
    CC2CC3C(O2)OCC31)NC(Cc1ccccc1)C(O)CN(CC(
    C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1; CC(C
    )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C
    [CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c
    5ccc6nc(NC7CC7)sc6c5    		 (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    20853 G8S
    CHEMBL3140256
    ZINC000098208928    		 1 C37 H41 Cl N4 InChI=1S/C37H41ClN4/c1-39
    (2)35-20-24-41(25-21-35)2
    8-32-12-8-30(9-13-32)6-4-
    5-7-31-10-14-33(15-11-31)
    29-42-26-22-37(23-27-42)4
    0(3)36-18-16-34(38)17-19-
    36/h8-27H,4-7,28-29H2,1-3
    H3/q+2;
    YOFBQJDVODUYIM-UHFFFAOYSA-N    		 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc
    (cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1; CN(C)
    c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[
    n+]4ccc(cc4)N(C)c5ccc(cc5)Cl; Clc1ccc(cc
    1)N(c2cc[n+](cc2)Cc3ccc(cc3)CCCCc4ccc(cc
    4)C[n+]5ccc(N(C)C)cc5)C    		 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
    20854 G8T 1 C17 H21 N O S InChI=1S/C17H21NOS/c1-17(
    16(19)18-12-13-20,14-8-4-
    2-5-9-14)15-10-6-3-7-11-1
    5/h2-11,16,18-20H,12-13H2
    ,1H3/t16-/m0/s1;
    KDPCPEKIGGUZRH-INIZCTEOSA-N    		 CC(c1ccccc1)(c2ccccc2)[C@@H](NCCS)O; CC(
    [C@H](O)NCCS)(c1ccccc1)c2ccccc2; CC(c1cc
    ccc1)(c2ccccc2)C(NCCS)O; CC([CH](O)NCCS)
    (c1ccccc1)c2ccccc2    		 (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
    20855 G8U
    ZINC000145009085    		 4 C20 H15 Cl F3 N O4 InChI=1S/C20H15ClF3NO4/c1
    -11-18(21)19(27)17(16(10-
    26)25-11)12-5-7-13(8-6-12
    )28-14-3-2-4-15(9-14)29-2
    0(22,23)24/h2-9,26H,10H2,
    1H3,(H,25,27);
    YYKKTOLSPFTXSV-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC
    (F)(F)F)O)Cl; Clc1c(O)c(c(nc1C)CO)c3ccc(
    Oc2cccc(OC(F)(F)F)c2)cc3; Cc1nc(CO)c(c(O
    )c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2    		 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
    20856 G8V
    CHEMBL1197684
    ZINC000004399822    		 1 C14 H17 N2 InChI=1S/C14H17N2/c1-15(2
    )14-8-10-16(11-9-14)12-13
    -6-4-3-5-7-13/h3-11H,12H2
    ,1-2H3/q+1;
    WFCLXYFMXYSPQT-UHFFFAOYSA-N    		 CN(C)c1cc[n+](cc1)Cc2ccccc2; N(c1cc[n+](
    cc1)Cc2ccccc2)(C)C; CN(C)c1cc[n+](Cc2ccc
    cc2)cc1    		 1-benzyl-4-(dimethylamino)pyridinium
    20857 G8W
    CHEMBL4292853    		 1 C17 H21 F N4 O8 InChI=1S/C17H21FN4O8/c18-
    12-6-4-9(8-19-12)20-13(23
    )3-1-2-10(15(26)27)21-17(
    30)22-11(16(28)29)5-7-14(
    24)25/h4,6,8,10-11H,1-3,5
    ,7H2,(H,20,23)(H,24,25)(H
    ,26,27)(H,28,29)(H2,21,22
    ,30)/t10-,11-/m0/s1;
    OAJLMFWIFAWMDP-QWRGUYRKSA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1c
    cc(F)nc1)C(O)=O)C(O)=O; c1cc(ncc1NC(=O)C
    CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F; c
    1cc(ncc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O)F; OC(=O)CC[CH](NC(
    =O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O
    )=O    		 (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
    20858 G8X
    ZINC000004521590    		 4 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-2
    -6-4(3)5(8)9/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4+/m1/s1;
    BJBUEDPLEOHJGE-DMTCNVIQSA-N    		 C1CNC(C1O)C(=O)O; O[CH]1CCN[CH]1C(O)=O;
    C1CN[C@@H]([C@@H]1O)C(=O)O; O[C@@H]1CCN[
    C@@H]1C(O)=O    		 (2~{S},3~{R})-3-oxidanylpyrrolidine-2-carboxylic acid
    20859 G8Y
    CHEMBL4464058    		 4 C29 H28 F N O5 InChI=1S/C29H28FNO5/c30-1
    5-18-16-31(17-18)10-12-34
    -22-5-1-19(2-6-22)29-28-2
    4(23-7-3-21(33)14-27(23)3
    6-29)9-11-35-26-13-20(32)
    4-8-25(26)28/h1-8,13-14,1
    8,29,32-33H,9-12,15-17H2/
    t29-/m1/s1;
    OXWBLBDJUUJFFV-GDLZYMKVSA-N    		 c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc
    5O2)O)OCCN6CC(C6)CF; c1cc(ccc1[C@@H]2C3=
    C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(
    C6)CF; Oc1ccc2c(OCCC3=C2[C@H](Oc4cc(O)cc
    c34)c5ccc(OCCN6CC(CF)C6)cc5)c1; Oc1ccc2c
    (OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6C
    C(CF)C6)cc5)c1; c2c(OCCN1CC(C1)CF)ccc(c2
    )C6C3=C(CCOc4c3ccc(c4)O)c5ccc(O)cc5O6    		 (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
    20860 G8Z
    CHEMBL3798866
    ZINC000653851576    		 9 C10 H18 O6 InChI=1S/C10H18O6/c1-3-4-
    15-10-8(13)7(12)9(14-2)6(
    5-11)16-10/h3,6-13H,1,4-5
    H2,2H3/t6-,7-,8+,9-,10+/m
    1/s1;
    VOIKDSWIMJSKCR-SPFKKGSWSA-N    		 COC1C(OC(C(C1O)O)OCC=C)CO; CO[C@@H]1[C@H
    ](O[C@@H]([C@H]([C@H]1O)O)OCC=C)CO; CO[C
    @H]1[C@H](O)[C@H](O)[C@@H](OCC=C)O[C@@H]
    1CO; CO[CH]1[CH](O)[CH](O)[CH](OCC=C)O[C
    H]1CO    		 prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside;
    Allyl-Alpha-4-Methyl-Mannoside;
    prop-2-en-1-yl 4-O-methyl-alpha-D-mannoside;
    prop-2-en-1-yl 4-O-methyl-D-mannoside;
    prop-2-en-1-yl 4-O-methyl-mannoside
    20861 G90
    ZINC000004212206    		 2 C22 H25 N3 O2 InChI=1S/C22H25N3O2/c1-22
    (2,11-17-13-24-20-9-5-4-8
    -19(17)20)25-14-18(26)15-
    27-21-10-6-3-7-16(21)12-2
    3/h3-10,13,18,24-26H,11,1
    4-15H2,1-2H3/t18-/m0/s1;
    FBMYKMYQHCBIGU-SFHVURJKSA-N    		 CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccc
    cc3C#N)O; CC(C)(Cc1c[nH]c2c1cccc2)NCC(CO
    c3ccccc3C#N)O; N#Cc3ccccc3OCC(O)CNC(C)(C
    )Cc2c1ccccc1nc2; CC(C)(Cc1c[nH]c2ccccc12
    )NC[C@H](O)COc3ccccc3C#N; CC(C)(Cc1c[nH]
    c2ccccc12)NC[CH](O)COc3ccccc3C#N    		 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile;
    BUCINDOLOL
    20862 G91
    CHEMBL4437985    		 2 C29 H28 F N O5 InChI=1S/C29H28FNO5/c30-1
    5-18-16-31(17-18)10-12-34
    -22-5-1-19(2-6-22)29-28-2
    4(23-7-3-21(33)14-27(23)3
    6-29)9-11-35-26-13-20(32)
    4-8-25(26)28/h1-8,13-14,1
    8,29,32-33H,9-12,15-17H2/
    t29-/m0/s1;
    OXWBLBDJUUJFFV-LJAQVGFWSA-N    		 c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc
    5O2)O)OCCN6CC(C6)CF; c1cc(ccc1[C@H]2C3=C
    (CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C
    6)CF; Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc3
    4)c5ccc(OCCN6CC(CF)C6)cc5)c1; Oc1ccc2c(O
    CCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6C
    C(CF)C6)cc5)c1; c1c(ccc(c1)C5C2=C(CCOc3c
    2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF    		 (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
    20863 G92
    CHEMBL4535758    		 1 C23 H22 F3 N3 O4 InChI=1S/C23H22F3N3O4/c1-
    31-19-11-17-18(12-20(19)3
    2-2)27-13-28-21(17)14-7-9
    -29(10-8-14)22(30)15-3-5-
    16(6-4-15)33-23(24,25)26/
    h3-6,11-14H,7-10H2,1-2H3;
    SRRBAUZQZOASOY-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc
    (cc4)OC(F)(F)F; COc1cc2ncnc(C3CCN(CC3)C(
    =O)c4ccc(OC(F)(F)F)cc4)c2cc1OC    		 [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
    20864 G93
    CHEMBL494089
    DB12745
    ZINC000034285211    		 3 C21 H27 N7 O3 InChI=1S/C21H27N7O3/c1-4-
    28-18-15(30-12-13-6-5-9-2
    3-10-13)11-24-14(7-8-21(2
    ,3)29)16(18)25-20(28)17-1
    9(22)27-31-26-17/h11,13,2
    3,29H,4-6,9-10,12H2,1-3H3
    ,(H2,22,27)/t13-/m0/s1;
    KGPGFQWBCSZGEL-ZDUSSCGKSA-N    		 CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C
    )(C)O)c4nonc4N; CCn1c(nc2c(ncc(OC[CH]3CC
    CNC3)c12)C#CC(C)(C)O)c4nonc4N; n1onc(N)c
    1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)
    C; CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C
    )O)OCC4CCCNC4; CCn1c2c(cnc(c2nc1c3c(non3
    )N)C#CC(C)(C)O)OC[C@H]4CCCNC4    		 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol;
    GSK690693
    20865 G94
    CHEMBL1834488
    DB18023
    ZINC000072124809    		 1 C19 H21 N5 O6 S InChI=1S/C19H21N5O6S/c20-
    19-23-15-11(16(27)24-19)8
    -9(21-15)2-1-3-10-4-6-13(
    31-10)17(28)22-12(18(29)3
    0)5-7-14(25)26/h4,6,8,12H
    ,1-3,5,7H2,(H,22,28)(H,25
    ,26)(H,29,30)(H4,20,21,23
    ,24,27)/t12-/m0/s1;
    WMBYSCVMFMNUQV-LBPRGKRZSA-N    		 NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H](
    CCC(O)=O)C(O)=O)[nH]c2N1; N2c3nc(CCCc1sc
    (C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N)
    =O; c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)
    C(=O)N[C@@H](CCC(=O)O)C(=O)O; c1cc(sc1CC
    Cc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O
    )O)C(=O)O; NC1=NC(=O)c2cc(CCCc3sc(cc3)C(
    =O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1    		 N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid
    20866 G95
    DB07812
    ZINC000039187982    		 2 C20 H18 N4 O S InChI=1S/C20H18N4OS/c21-1
    2-16(13-4-2-1-3-5-13)24-2
    0(25)18-7-6-17(26-18)14-8
    -10-22-19-15(14)9-11-23-1
    9/h1-11,16H,12,21H2,(H,22
    ,23)(H,24,25)/t16-/m1/s1;
    TWYNGDRSMHRPSY-MRXNPFEDSA-N    		 c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3c
    c[nH]4; NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH
    ]ccc23)c4ccccc4; c1ccc(cc1)[C@@H](CN)NC(
    =O)c2ccc(s2)c3ccnc4c3cc[nH]4; NC[C@@H](N
    C(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4;
    O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc
    4)CN    		 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
    20867 G96
    CHEMBL1098938
    ZINC000034285194    		 8 C24 H27 N7 O3 InChI=1S/C24H27N7O3/c1-4-
    31-18-13-19(33-14-16(25)1
    2-15-8-6-5-7-9-15)27-17(1
    0-11-24(2,3)32)20(18)28-2
    3(31)21-22(26)30-34-29-21
    /h5-9,13,16,32H,4,12,14,2
    5H2,1-3H3,(H2,26,30)/t16-
    /m1/s1;
    YFXZFROOGCONFB-MRXNPFEDSA-N    		 CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)
    OC[C@@H](Cc4ccccc4)N; CCn1c2cc(OC[CH](N)
    Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N;
    CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(
    C)O)c2nc1c4nonc4N; CCn1c2cc(nc(c2nc1c3c(
    non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N; n1on
    c(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4
    C#CC(O)(C)C    		 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
    20868 G97
    CHEMBL1232944
    ZINC000058638906    		 3 C20 H16 N6 O InChI=1S/C20H16N6O/c1-2-1
    8(27)22-14-8-9-15-16(12-1
    4)23-19(13-6-4-3-5-7-13)2
    5-20(15)24-17-10-11-21-26
    -17/h2-12H,1H2,(H,22,27)(
    H2,21,23,24,25,26);
    DBXZXNJCPSGVAC-UHFFFAOYSA-N    		 O=C(\C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4n
    ncc4; C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc
    2c1)c4ccccc4; C=CC(=O)Nc1ccc2c(c1)nc(nc2
    Nc3cc[nH]n3)c4ccccc4    		 N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide;
    N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acrylamide
    20869 G98
    ZINC000263620726    		 8 C24 H29 N7 O3 InChI=1S/C24H29N7O3/c1-4-
    31-17-14-19(33-18(11-13-2
    5)15-8-6-5-7-9-15)27-16(1
    0-12-24(2,3)32)20(17)28-2
    3(31)21-22(26)30-34-29-21
    /h5-9,14,18,29-30,32H,4,1
    1,13,25-26H2,1-3H3/t18-/m
    0/s1;
    LYSNCXJOXXQEIU-SFHVURJKSA-N    		 CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)
    (C)O)c2nc1C4=C(N)NON4; CCn1c2cc(nc(c2nc1
    C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4;
    CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(
    C)O)c2nc1C4=C(N)NON4; CCn1c2cc(nc(c2nc1C
    3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccc
    cc4; OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(n
    c23)C=4NONC=4N)CC)(C)C    		 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
    20870 G9A
    CHEMBL557347
    ZINC000000160274    		 2 C5 H6 O4 InChI=1S/C5H6O4/c6-4(7)2-
    1-3-5(8)9/h1-2H,3H2,(H,6,
    7)(H,8,9)/b2-1+;
    XVOUMQNXTGKGMA-OWOJBTEDSA-N    		 O=C(O)\C=C\CC(=O)O; OC(=O)C/C=C/C(O)=O;
    C(C=CC(=O)O)C(=O)O; OC(=O)CC=CC(O)=O; C(
    /C=C/C(=O)O)C(=O)O    		 (2E)-pent-2-enedioic acid;
    Glutaconic acid
    20871 G9B
    ZINC000263620649    		 2 C29 H31 N9 O InChI=1S/C29H31N9O/c1-3-2
    6(39)33-20-7-6-8-22(15-20
    )38-25-10-5-4-9-23(25)35-
    29(38)27-28(30)31-17-24(3
    4-27)19-16-32-37(18-19)21
    -11-13-36(2)14-12-21/h4-1
    0,15-18,21H,3,11-14H2,1-2
    H3,(H2,30,31)(H,33,39);
    KKUKNIKTWVWHBF-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4nc(cnc4
    N)c5cnn(c5)C6CCN(C)CC6; CCC(=O)Nc1cccc(c
    1)n2c3ccccc3nc2c4c(ncc(n4)c5cnn(c5)C6CCN
    (CC6)C)N; O=C(Nc1cccc(c1)n2c6ccccc6nc2c5
    nc(c3cn(nc3)C4CCN(C)CC4)cnc5N)CC    		 N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide
    20872 G9C 2 C24 H18 F3 N3 O InChI=1S/C24H18F3N3O/c1-1
    5(21-7-2-3-12-28-21)30-23
    (31)18-13-17-5-4-6-20(22(
    17)29-14-18)16-8-10-19(11
    -9-16)24(25,26)27/h2-15H,
    1H3,(H,30,31)/t15-/m0/s1;
    FUKXXBXVSANFJK-HNNXBMFYSA-N    		 C[CH](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(
    F)F)c1)c4ccccn4; CC(c1ccccn1)NC(=O)c2cc3
    cccc(c3nc2)c4ccc(cc4)C(F)(F)F; C[C@@H](c
    1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4)
    C(F)(F)F; C[C@H](NC(=O)c1cnc2c(cccc2c3cc
    c(cc3)C(F)(F)F)c1)c4ccccn4    		 N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
    20873 G9D
    ZINC000058638448    		 2 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c20-1
    5-10-2-1-3-12-14(10)11(8-
    16-12)13(17-18-15)9-19-4-
    6-21-7-5-19/h1-3,8,16H,4-
    7,9H2,(H,18,20);
    VLZMFVRHOYPDFA-UHFFFAOYSA-N    		 c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4;
    O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34    		 3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one
    20874 G9E
    CHEMBL4469661    		 1 C22 H21 F3 N4 O3 InChI=1S/C22H21F3N4O3/c1-
    31-14-2-5-17-19(11-14)27-
    12-28-20(17)13-6-8-29(9-7
    -13)21(30)16-4-3-15(10-18
    (16)26)32-22(23,24)25/h2-
    5,10-13H,6-9,26H2,1H3;
    UCMVZMXGBOBQEZ-UHFFFAOYSA-N    		 COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(O
    C(F)(F)F)cc4N; COc1ccc2c(c1)ncnc2C3CCN(C
    C3)C(=O)c4ccc(cc4N)OC(F)(F)F    		 [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
    20875 G9F
    CHEMBL480613
    ZINC000013858436    		 2 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-24
    (2)12-4-14-27-16-9-7-15(8
    -10-16)20-23-18-6-3-5-17-
    19(18)25(20)13-11-22-21(1
    7)26/h3,5-10H,4,11-14H2,1
    -2H3,(H,22,26);
    MTJCJUPJHXRBGL-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O
    ; CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn
    2c34    		 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
    1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6
    20876 G9G
    CHEMBL105995
    ZINC000003815859    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c1-20-
    8-10-21(11-9-20)15-7-6-14
    -16(19-15)12-4-2-3-5-13(1
    2)17(22)18-14/h2-7H,8-11H
    2,1H3,(H,18,22);
    YRVTWLAUEOBDFG-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(n2)-c4ccccc4C(=O)N3;
    CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2    		 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5H)-one
    20877 G9H
    ZINC000013858429    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-16(
    2)8-11-15-10-5-3-4-9-12(1
    0)17(11)7-6-14-13(9)18/h3
    -5H,6-8H2,1-2H3,(H,14,18);
    QRQMULXVGGGLGB-UHFFFAOYSA-N    		 CN(C)Cc1nc2cccc3C(=O)NCCn1c23; CN(C)Cc1n
    c2cccc3c2n1CCNC3=O    		 2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
    1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
    20878 G9I
    ZINC000013858443    		 1 C23 H26 N4 O InChI=1S/C23H26N4O/c28-23
    -19-4-3-5-20-22(19)27(15-
    12-24-23)21(25-20)11-10-1
    7-6-8-18(9-7-17)16-26-13-
    1-2-14-26/h3-9H,1-2,10-16
    H2,(H,24,28);
    FBCLRDYKHNGUET-UHFFFAOYSA-N    		 c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5
    CCCC5; O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)n
    c5cccc1c25    		 2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
    1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
    20879 G9J 11 C22 H17 I O3 InChI=1S/C22H17IO3/c1-13-
    19-12-18(25)9-10-20(19)26
    -22(14-5-7-16(23)8-6-14)2
    1(13)15-3-2-4-17(24)11-15
    /h2-12,22,24-25H,1H3/t22-
    /m0/s1;
    RWKXMXMLZHFKIZ-QFIPXVFZSA-N    		 CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c
    4cccc(O)c4; CC=1c4c(OC(C=1c2cc(ccc2)O)c3
    ccc(cc3)I)ccc(c4)O; CC1=C(C(Oc2c1cc(cc2)
    O)c3ccc(cc3)I)c4cccc(c4)O; CC1=C([CH](Oc
    2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4; CC1
    =C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cc
    cc(c4)O    		 (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
    20880 G9K
    CHEMBL4175942    		 4 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c1-26
    -17-8-12(9-18-20(17)28-7-
    6-27-18)19(25)16-11-23-21
    (24-16)14-10-22-15-5-3-2-
    4-13(14)15/h2-11,22H,1H3,
    (H,23,24);
    MUEAWGZGNIDGNE-UHFFFAOYSA-N    		 COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[
    nH]c5c4cccc5; COc2c1c(OC=CO1)cc(c2)C(c3c
    nc(n3)c5c4c(cccc4)nc5)=O; COc1cc(cc2OC=C
    Oc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45    		 [2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
    20881 G9L
    CHEMBL84096
    ZINC000013536336    		 3 C20 H24 F N3 O2 InChI=1S/C20H24FN3O2/c21-
    14-4-5-15-16(12-14)20(26)
    22-18-6-11-24(13-17(15)18
    )19(25)7-10-23-8-2-1-3-9-
    23/h4-5,12H,1-3,6-11,13H2
    ,(H,22,26);
    CTOQXIXQHAILCA-UHFFFAOYSA-N    		 Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O
    )c2c1; c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(=
    O)CCN4CCCCC4    		 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one
    20882 G9M
    CHEMBL1194010
    ZINC000003815860    		 2 C23 H27 N5 O2 InChI=1S/C23H27N5O2/c29-2
    1(15-27-13-9-16(10-14-27)
    28-11-3-4-12-28)25-20-8-7
    -19-22(26-20)17-5-1-2-6-1
    8(17)23(30)24-19/h1-2,5-8
    ,16H,3-4,9-15H2,(H,24,30)
    (H,25,26,29);
    XEKQXWYAIADGIV-UHFFFAOYSA-N    		 O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5cc
    ccc5c4n3; c1ccc2c(c1)-c3c(ccc(n3)NC(=O)C
    N4CCC(CC4)N5CCCC5)NC2=O    		 N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
    20883 G9N
    ZINC000003034976    		 1 C23 H22 Cl2 N2 O3 S InChI=1S/C23H22Cl2N2O3S/c
    1-30-19-10-9-17(14-18(19)
    25)27(21(28)15-24)22(20-8
    -5-13-31-20)23(29)26-12-1
    1-16-6-3-2-4-7-16/h2-10,1
    3-14,22H,11-12,15H2,1H3,(
    H,26,29)/t22-/m1/s1;
    UNVKYJSNMVDZJE-JOCHJYFZSA-N    		 COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3
    sccc3)C(=O)CCl; COc1ccc(cc1Cl)N([C@@H](C
    (=O)NCCc2ccccc2)c3sccc3)C(=O)CCl; COc1cc
    c(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=
    O)CCl; COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=
    O)NCCc3ccccc3)C(=O)CCl    		 (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
    20884 G9O
    CHEMBL1894226
    ZINC000072141055    		 2 C14 H29 N O2 InChI=1S/C14H29NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14(16)15-17/h17H,2-13H2,1
    H3,(H,15,16);
    XHKBEIYZVFBVAM-UHFFFAOYSA-N    		 CCCCCCCCCCCCCC(=O)NO N-oxidanyltetradecanamide
    20885 G9P
    ZINC000058638488    		 1 C15 H11 N O5 S InChI=1S/C15H11NO5S/c17-1
    5-9-2-1-3-13-14(9)11(7-16
    -15)10-6-8(22(18,19)20)4-
    5-12(10)21-13/h1-6,11H,7H
    2,(H,16,17)(H,18,19,20)/t
    11-/m1/s1;
    XIIAPOBAFRAUGJ-LLVKDONJSA-N    		 c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O)
    O; O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H
    ](c2c1)c34; O[S](=O)(=O)c1ccc2Oc3cccc4C(
    =O)NC[CH](c2c1)c34; c1cc2c3c(c1)Oc4ccc(c
    c4[C@H]3CNC2=O)S(=O)(=O)O    		 (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid;
    1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid
    20886 G9Q
    CHEMBL311269
    ZINC000026475560    		 1 C23 H25 N O2 InChI=1S/C23H25NO2/c1-16(
    2)24-14-13-23(3,4)20-15-1
    8(9-12-21(20)24)6-5-17-7-
    10-19(11-8-17)22(25)26/h7
    -12,15-16H,13-14H2,1-4H3,
    (H,25,26);
    OCMSZODRCJAGHL-UHFFFAOYSA-N    		 CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)
    C(O)=O; CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(c
    c3)C(=O)O)(C)C    		 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
    20887 G9R 7 C54 H70 Mg N4 O6 InChI=1S/C54H71N4O6.Mg/c1
    -12-38-34(7)42-27-46-40(2
    9-59)36(9)41(56-46)26-43-
    35(8)39(51(57-43)49-50(54
    (62)63-11)53(61)48-37(10)
    44(58-52(48)49)28-45(38)5
    5-42)22-23-47(60)64-25-24
    -33(6)21-15-20-32(5)19-14
    -18-31(4)17-13-16-30(2)3;
    /h24,26-32,35,39,50H,12-2
    3,25H2,1-11H3,(H-,55,56,5
    7,58,59,61);/q-1;+2/p-1/b
    33-24+;/t31-,32-,35+,39+,
    50+;/m1./s1;
    QXWRYZIMSXOOPY-WXWFEFDWSA-M    		 CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C
    6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(
    C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C
    )CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C; CCC1=
    C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(
    C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9C
    CC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
    )C=O)C; CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=
    C1C=C7N5C8=C([C@@H](C(=O)C8=C7C)C(=O)OC)
    C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(
    \C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C
    =O)C; CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2
    )C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc
    4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CC
    C[CH](C)CCC[CH](C)CCCC(C)C)C    		 CHLOROPHYLL D ISOMER
    20888 G9S 1 C27 H53 N2 O8 P S InChI=1S/C27H53N2O8PS/c1-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-24(31)39-21-20
    -28-23(30)18-19-29-26(33)
    25(32)27(2,3)22-37-38(34,
    35)36/h25,32H,4-22H2,1-3H
    3,(H,28,30)(H,29,33)(H2,3
    4,35,36)/t25-/m1/s1;
    JSWBEHRITPIXLC-RUZDIDTESA-N    		 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@
    @H](O)C(C)(C)CO[P](O)(O)=O; C(NC(CCNC(C(
    C(C)(COP(O)(=O)O)C)O)=O)=O)CSC(CCCCCCCCC
    CCCCCC)=O; CCCCCCCCCCCCCCCC(=O)SCCNC(=O)
    CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O; CCCC
    CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(
    C)COP(=O)(O)O)O; CCCCCCCCCCCCCCCC(=O)SCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=
    O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate
    20889 G9U 2 C20 H18 Br N O InChI=1S/C20H18BrNO/c21-1
    6-8-9-17-15(12-22-19(17)1
    1-16)10-14-6-3-5-13-4-1-2
    -7-18(13)20(14)23/h1-2,4,
    7-9,11-12,14,22H,3,5-6,10
    H2/t14-/m1/s1;
    UKUKRDMWVWUMNY-CQSZACIVSA-N    		 c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)
    Br; c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4
    c3ccc(c4)Br; Brc1ccc2c(C[CH]3CCCc4ccccc4
    C3=O)c[nH]c2c1; Brc1ccc2c(C[C@H]3CCCc4cc
    ccc4C3=O)c[nH]c2c1    		 (6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
    20890 G9V
    CHEMBL4463538    		 3 C24 H25 N5 O3 InChI=1S/C24H25N5O3/c1-3-
    4-7-29-14-19(17-5-6-25-22
    (17)24(29)31)18-12-16(13-
    20-21(18)26-15-27(20)2)23
    (30)28-8-10-32-11-9-28/h3
    ,5-6,12-15,25H,1,4,7-11H2
    ,2H3;
    XJRUWGFZGQNPPD-UHFFFAOYSA-N    		 Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]cc
    c34)C(=O)N5CCOCC5; Cn1cnc2c1cc(cc2C3=CN(
    C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5; c3
    c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n
    (C)cn4)C(N5CCOCC5)=O    		 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    20891 G9W
    ZINC000210419930    		 2 C16 H19 N O2 InChI=1S/C16H19NO2/c1-9(2
    )14-7-13-12(8-19-14)15-10
    (3)5-4-6-11(15)16(18)17-1
    3/h4-6,9,14H,7-8H2,1-3H3,
    (H,17,18)/t14-/m1/s1;
    IJUFQFXULPPVLY-CQSZACIVSA-N    		 Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O; Cc1cc
    cc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O; O=C2c
    1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C; CC(C)[
    CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2; CC(C)[
    C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2    		 (3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
    20892 G9X 1 C20 H18 Cl N O InChI=1S/C20H18ClNO/c21-1
    6-8-9-17-15(12-22-19(17)1
    1-16)10-14-6-3-5-13-4-1-2
    -7-18(13)20(14)23/h1-2,4,
    7-9,11-12,14,22H,3,5-6,10
    H2/t14-/m1/s1;
    GVUXLVCNOFJITN-CQSZACIVSA-N    		 c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)
    Cl; c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4
    c3ccc(c4)Cl; Clc1ccc2c(C[CH]3CCCc4ccccc4
    C3=O)c[nH]c2c1; Clc1ccc2c(C[C@H]3CCCc4cc
    ccc4C3=O)c[nH]c2c1    		 (6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
    20893 G9Y
    CHEMBL4463398    		 1 C22 H23 N3 O3 InChI=1S/C22H23N3O3/c1-2-
    3-9-25-15-19(18-7-8-23-20
    (18)22(25)27)16-5-4-6-17(
    14-16)21(26)24-10-12-28-1
    3-11-24/h2,4-8,14-15,23H,
    1,3,9-13H2;
    SMABWKWHQKFGDR-UHFFFAOYSA-N    		 C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[
    nH]c4C1=O; C=CCCN1C=C(c2cc[nH]c2C1=O)c3c
    ccc(c3)C(=O)N4CCOCC4; C(N1C(c4c(C(=C1)c2
    cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C    		 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    20894 G9Z 9 C11 H17 N O8 InChI=1S/C11H17NO8/c13-4-
    7(15)10(18)9(17)6(14)3-12
    -5(11(19)20)1-2-8(12)16/h
    1-2,5-7,9-10,13-15,17-18H
    ,3-4H2,(H,19,20)/t5-,6+,7
    +,9+,10+/m0/s1;
    WYIHPABVKQQJFB-SZWOQXJISA-N    		 C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O;
    OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1
    [C@@H](C=CC1=O)C(O)=O; OC[CH](O)[CH](O)[
    CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O; C1=
    CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H
    ]([C@@H](CO)O)O)O)O    		 agropinic acid
    20895 GA
    DB14524    		 4 Ga InChI=1S/Ga/q+3;
    CKHJYUSOUQDYEN-UHFFFAOYSA-N    		 [Ga+3] GALLIUM (III) ION
    20896 GA0
    DB07813
    ZINC000053683227    		 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-13
    (22-18(25)12-21)20(27)24-
    10-4-7-17(24)19(26)23-16-
    9-8-14-5-2-3-6-15(14)11-1
    6/h2-3,5-6,8-9,11,13,17H,
    4,7,10,12,21H2,1H3,(H,22,
    25)(H,23,26)/t13-,17-/m0/
    s1;
    KCELZXZDIUJGNM-GUYCJALGSA-N    		 C[CH](NC(=O)CN)C(=O)N1CCC[CH]1C(=O)Nc2cc
    c3ccccc3c2; C[C@@H](C(=O)N1CCC[C@H]1C(=O
    )Nc2ccc3ccccc3c2)NC(=O)CN; CC(C(=O)N1CCC
    C1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN; C[C@H](
    NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccc
    cc3c2; O=C(Nc2cc1ccccc1cc2)C3N(C(=O)C(NC
    (=O)CN)C)CCC3    		 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE;
    GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE
    20897 GA2
    CHEMBL182
    DB01004
    ZINC000000001505    		 3 C9 H13 N5 O4 InChI=1S/C9H13N5O4/c10-9-
    12-7-6(8(17)13-9)11-3-14(
    7)4-18-5(1-15)2-16/h3,5,1
    5-16H,1-2,4H2,(H3,10,12,1
    3,17);
    IRSCQMHQWWYFCW-UHFFFAOYSA-N    		 NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1; c1nc2c(n
    1COC(CO)CO)N=C(NC2=O)N; O=C2NC(=Nc1c2ncn
    1COC(CO)CO)N    		 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE
    20898 GA3
    CHEMBL1232952
    DB07814
    ZINC000003860467    		 9 C19 H22 O6 InChI=1S/C19H22O6/c1-9-7-
    17-8-18(9,24)5-3-10(17)19
    -6-4-11(20)16(2,15(23)25-
    19)13(19)12(17)14(21)22/h
    4,6,10-13,20,24H,1,3,5,7-
    8H2,2H3,(H,21,22)/t10-,11
    +,12-,13-,16-,17+,18+,19-
    /m1/s1;
    IXORZMNAPKEEDV-OBDJNFEBSA-N    		 C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4C
    C[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)
    =O; CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5
    )O)C(=O)O)OC2=O)O; C[C@@]12[C@H](C=C[C@@
    ]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(
    C(=C)C5)O)C(=O)O)OC2=O)O; C[C]12[CH](O)C
    =C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[
    CH]([CH]23)C(O)=O; O=C(O)C5C21CC(O)(\C(=
    C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45    		 GIBBERELLIN A3;
    (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
    20899 GA4
    DB07815
    ZINC000004102247    		 17 C19 H24 O5 InChI=1S/C19H24O5/c1-9-7-
    18-8-10(9)3-4-11(18)19-6-
    5-12(20)17(2,16(23)24-19)
    14(19)13(18)15(21)22/h10-
    14,20H,1,3-8H2,2H3,(H,21,
    22)/t10-,11-,12+,13-,14-,
    17-,18+,19-/m1/s1;
    RSQSQJNRHICNNH-NFMPGMCNSA-N    		 C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@
    ]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
    )O; CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C
    (=O)O)OC2=O)O; C[C@]12[C@@H](O)CC[C@@]3(
    OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]
    ([C@H]23)C(O)=O; C[C]12[CH](O)CC[C]3(OC1
    =O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C
    (O)=O; O=C(O)C4C21CC(\C(=C)C1)CCC2C35OC(
    =O)C(C)(C34)C(O)CC5    		 GIBBERELLIN A4
    20900 GA5
    CHEMBL4444545    		 2 C37 H49 N3 O8 S InChI=1S/C37H49N3O8S/c1-2
    4(2)22-40(49(45,46)28-15-
    13-27(47-6)14-16-28)23-34
    (42)32(20-25-10-8-7-9-11-
    25)38-35(43)26-12-17-29-3
    0(21-26)31(18-19-33(29)41
    )39-36(44)48-37(3,4)5/h7-
    17,21,24,31-34,41-42H,18-
    20,22-23H2,1-6H3,(H,38,43
    )(H,39,44)/t31-,32+,33+,3
    4-/m1/s1;
    CBAMANYQGALFBH-ALMGMPQLSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2c
    cc3c(c2)[C@@H](CC[C@@H]3O)NC(=O)OC(C)(C)
    C)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc
    ccc2)NC(=O)c3ccc4[C@@H](O)CC[C@@H](NC(=O
    )OC(C)(C)C)c4c3; CC(C)CN(CC(C(Cc1ccccc1)
    NC(=O)c2ccc3c(c2)C(CCC3O)NC(=O)OC(C)(C)C
    )O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S
    ](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2
    )NC(=O)c3ccc4[CH](O)CC[CH](NC(=O)OC(C)(C
    )C)c4c3; O(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC
    (c3ccc2C(O)CCC(c2c3)NC(=O)OC(C)(C)C)=O)C
    c4ccccc4)CC(C)C)=O    		 tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
    20901 GA6
    CHEMBL4164533    		 4 C14 H13 N O4 S InChI=1S/C14H13NO4S/c1-20
    (18,19)15-13-7-5-10(6-8-1
    3)11-3-2-4-12(9-11)14(16)
    17/h2-9,15H,1H3,(H,16,17);
    DYJLEZXYMJHNOA-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O; C
    [S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O    		 3-[4-(methylsulfonylamino)phenyl]benzoic acid
    20902 GA7 2 C20 H32 N5 O13 P InChI=1S/C20H32N5O13P/c1-
    7(2-9-12(28)14(30)15(31)1
    7(36-9)8(27)3-26)38-39(33
    ,34)35-4-10-13(29)16(32)2
    0(37-10)25-6-24-11-18(21)
    22-5-23-19(11)25/h5-10,12
    -17,20,26-32H,2-4H2,1H3,(
    H,33,34)(H2,21,22,23)/t7-
    ,8+,9+,10-,12-,13-,14-,15
    +,16-,17-,20-/m1/s1;
    KMYAQBXCNBRSNR-VHKXYEKJSA-N    		 CC(CC1C(C(C(C(O1)C(CO)O)O)O)O)OP(=O)(O)O
    CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; C[C@H](C
    [C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](
    CO)O)O)O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O; C[CH](C[C
    H]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O)
    O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3
    cnc4c(N)ncnc34; O=P(O)(OC(CC1C(C(O)C(O)C
    (C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3
    ncnc4N; C[C@H](C[C@@H]1O[C@H]([C@@H](O)C
    O)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)O
    C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N
    )ncnc34
    20903 GA8
    CHEMBL4532723    		 2 C36 H47 N3 O7 S2 InChI=1S/C36H47N3O7S2/c1-
    24(2)22-39(48(43,44)28-15
    -13-27(45-6)14-16-28)23-3
    2(40)31(20-25-10-8-7-9-11
    -25)37-34(41)26-12-17-33-
    29(21-26)30(18-19-47-33)3
    8-35(42)46-36(3,4)5/h7-17
    ,21,24,30-32,40H,18-20,22
    -23H2,1-6H3,(H,37,41)(H,3
    8,42)/t30-,31-,32+/m0/s1;
    FTKDNKJAEGHLKX-OWHBQTKESA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)c3ccc4SCC[CH](NC(=O
    )OC(C)(C)C)c4c3; CC(C)CN(CC(C(Cc1ccccc1)
    NC(=O)c2ccc3c(c2)C(CCS3)NC(=O)OC(C)(C)C)
    O)S(=O)(=O)c4ccc(cc4)OC; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](C
    CS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4
    )OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C
    @@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4SCC[C
    @H](NC(=O)OC(C)(C)C)c4c3; COc1ccc(cc1)S(
    =O)(N(CC(O)C(NC(c3ccc2SCCC(c2c3)NC(=O)OC
    (C)(C)C)=O)Cc4ccccc4)CC(C)C)=O    		 tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate
    20904 GA9
    DB04696
    ZINC000014881294    		 4 C24 H13 Br2 Cl O4 InChI=1S/C24H13Br2ClO4/c2
    5-17-10-12(4-8-20(17)28)2
    4(13-5-9-21(29)18(26)11-1
    3)16-3-1-2-14-19(27)7-6-1
    5(22(14)16)23(30)31-24/h1
    -11,28-29H;
    GFGZCXHXQCQRFP-UHFFFAOYSA-N    		 c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br
    )O)c5ccc(c(c5)Br)O)Cl; Brc1c(O)ccc(c1)C4
    (OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(B
    r)c5; Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4c
    ccc2c34)c5ccc(O)c(Br)c5    		 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE;
    4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
    20905 GAA
    DB02213
    ZINC000006535005    		 15 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-2-6(4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12+/m1/s1;
    VCCMGHVCRFMITI-IIRVCBMXSA-N    		 OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[
    C@H](O)[C@@H](O)[C@H]1O; c1cc(cc(c1)OC2C
    (C(C(C(O2)CO)O)O)O)[N+](=O)[O-]; [O-][N+
    ](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)ccc2; OC[
    CH]1O[CH](Oc2cccc(c2)[N+]([O-])=O)[CH](O
    )[CH](O)[CH]1O; c1cc(cc(c1)O[C@@H]2[C@@H
    ]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)
    [O-]    		 3-nitrophenyl alpha-D-galactopyranoside;
    METANITROPHENYL-ALPHA-D-GALACTOSIDE;
    3-nitrophenyl alpha-D-galactoside;
    3-nitrophenyl D-galactoside;
    3-nitrophenyl galactoside
    20906 GAB
    CHEMBL307782
    DB02054
    ZINC000000388179    		 15 C7 H7 N O2 InChI=1S/C7H7NO2/c8-6-3-1
    -2-5(4-6)7(9)10/h1-4H,8H2
    ,(H,9,10);
    XFDUHJPVQKIXHO-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)O; Nc1cccc(c1)C(O)=O;
    O=C(O)c1cc(N)ccc1    		 3-AMINOBENZOIC ACID;
    GABACULINE
    20907 GAC 0 C25 H45 N O18 InChI=1S/C25H45NO18/c1-6-
    11(26-8-2-7(3-27)12(30)15
    (33)13(8)31)14(32)19(37)2
    4(40-6)43-22-10(5-29)42-2
    5(20(38)17(22)35)44-21-9(
    4-28)41-23(39)18(36)16(21
    )34/h6-39H,2-5H2,1H3/t6-,
    7-,8+,9-,10-,11-,12-,13+,
    14+,15+,16-,17-,18-,19-,2
    0-,21-,22-,23+,24-,25-/m1
    /s1;
    CUAQESWNTOXZJZ-RTNAABQMSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@
    @H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@
    H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)C
    O)O)O)N[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4
    O)O)O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4CC(C(C(C4
    O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[
    C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)
    [C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@
    @H](O)[C@@H]1N[C@H]4C[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]4O; O(C1C(OC(O)C(O)C1O)CO)C4
    OC(C(OC3OC(C)C(NC2CC(CO)C(O)C(O)C2O)C(O)
    C3O)C(O)C4O)CO; C[CH]1O[CH](O[CH]2[CH](O
    )[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](
    O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[C
    H]4C[CH](CO)[CH](O)[CH](O)[CH]4O    		 DIHYDRO-ACARBOSE
    20908 GAD
    DB03284    		 29 C6 H8 O5 InChI=1S/C6H8O5/c7-3-1-5(
    6(9)10)11-2-4(3)8/h1,3-4,
    7-8H,2H2,(H,9,10)/t3-,4-/
    m0/s1;
    GQECVRZDTXJRPX-IMJSIDKUSA-N    		 O[CH]1COC(=C[CH]1O)C(O)=O; C1[C@@H]([C@H
    ](C=C(O1)C(=O)O)O)O; O[C@H]1COC(=C[C@@H]
    1O)C(O)=O; O=C(O)C=1OCC(O)C(O)C=1; C1C(C
    (C=C(O1)C(=O)O)O)O    		 2,6-anhydro-3-deoxy-L-threo-hex-2-enonic acid
    20909 GAE
    CHEMBL1232958
    ZINC000012359024    		 2 C6 H10 O8 InChI=1S/C6H10O8/c7-1(3(9
    )5(11)12)2(8)4(10)6(13)14
    /h1-4,7-10H,(H,11,12)(H,1
    3,14)/t1-,2+,3+,4-;
    DSLZVSRJTYRBFB-DUHBMQHGSA-N    		 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O; O=C(O)C(
    O)C(O)C(O)C(O)C(=O)O; [C@H]([C@H]([C@@H]
    (C(=O)O)O)O)([C@H](C(=O)O)O)O; O[CH]([CH
    ](O)[CH](O)C(O)=O)[CH](O)C(O)=O; O[C@@H]
    ([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O    		 D-galactaric acid
    20910 GAF
    ZINC000004329330    		 8 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3-,4+,5-
    ,6+/m1/s1;
    ZCXUVYAZINUVJD-DVKNGEFBSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; C([C@@H]1[C@@H
    ]([C@@H]([C@H]([C@H](O1)O)F)O)O)O; OC[CH
    ]1O[CH](O)[CH](F)[CH](O)[CH]1O; OC[C@H]1
    O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O; FC1C(
    O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-alpha-D-galactopyranose;
    2-DEOXY-2-FLUORO-GALACTOSE;
    2-deoxy-2-fluoro-alpha-D-galactose;
    2-deoxy-2-fluoro-D-galactose
    20911 GAG
    CHEMBL1232960
    DB02111    		 1 C4 H3 N O4 InChI=1S/C4H3NO4/c6-3-2(4
    (7)8)1-9-5-3/h1H,(H,5,6)(
    H,7,8);
    JLPHBZYAQYOJND-UHFFFAOYSA-N    		 c1c(c(no1)O)C(=O)O; OC(=O)c1conc1O; O=C(
    O)c1conc1O    		 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID
    20912 GAH
    DB04697    		 1 C38 H61 N11 O6 InChI=1S/C38H61N11O6/c39-
    32(51)28(8-4-5-18-44-37(4
    0)41)46-34(53)29(20-24-11
    -15-27(50)16-12-24)47-35(
    54)31-17-19-49(31)36(55)3
    0(21-23-6-2-1-3-7-23)48-3
    3(52)26-13-9-25(10-14-26)
    22-45-38(42)43/h11-12,15-
    16,23,25-26,28-31,50H,1-1
    0,13-14,17-22H2,(H2,39,51
    )(H,46,53)(H,47,54)(H,48,
    52)(H4,40,41,44)(H4,42,43
    ,45)/t25-,26+,28-,29+,30+
    ,31-/m0/s1;
    PCCHJIAHIWBHDQ-CNXMXSPQSA-N    		 NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)
    NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O
    )[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O; O=C(NC
    (C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O
    )cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N
    )CC2)CC3CCCCC3)CC4; c1cc(ccc1CC(C(=O)NC(
    CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC
    3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O; NC(=
    N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)N
    C(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC
    (=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O; [
    H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@
    H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C
    @@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[
    H])/N    		 N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE;
    TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE
    20913 GAI
    CHEMBL821
    DB00536
    ZINC000008101126    		 38 C H5 N3 InChI=1S/CH5N3/c2-1(3)4/h
    (H5,2,3,4);
    ZRALSGWEFCBTJO-UHFFFAOYSA-N    		 [N@H]=C(N)N; C(=N)(N)N; NC(N)=N GUANIDINE
    20914 GAJ
    CHEMBL202311
    DB04698
    ZINC000013681668    		 1 C14 H9 N5 O4 S InChI=1S/C14H9N5O4S/c20-1
    3-9-3-1-2-4-11(9)23-12-6-
    5-8(7-10(12)13)24(21,22)1
    7-14-15-18-19-16-14/h1-7H
    ,(H2,15,16,17,18,19);
    HJWYZPGYPZNDTN-UHFFFAOYSA-N    		 O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4N
    N=NN4; O=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4
    c(Oc2cc3)cccc4; c1ccc2c(c1)C(=O)c3cc(ccc
    3O2)S(=O)(=O)N=C4NN=NN4    		 N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE;
    N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE
    20915 GAK 4 Ga2 S2 InChI=1S/2Ga.2S.2H;
    VXAXRCXBFUALTA-UHFFFAOYSA-N    		 S1[Ga]S[Ga]1 [2Ga-2S] cluster
    20916 GAL
    CHEMBL300520
    ZINC000002597049    		 2486 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4+,5-,6-/m
    1/s1;
    WQZGKKKJIJFFOK-FPRJBGLDSA-N    		 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    1O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[C
    H](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(OC(O
    )C1O)CO; C([C@@H]1[C@@H]([C@@H]([C@H]([C
    @@H](O1)O)O)O)O)O    		 beta-D-galactopyranose;
    beta-D-galactose;
    D-galactose;
    galactose
    20917 GAM
    CHEMBL38353
    ZINC000001757297    		 1 C6 H11 N O4 InChI=1S/C6H11NO4/c1-6(7,
    5(10)11)3-2-4(8)9/h2-3,7H
    2,1H3,(H,8,9)(H,10,11)/t6
    -/m0/s1;
    QHSCIWIRXWFIGH-LURJTMIESA-N    		 O=C(O)CCC(N)(C(=O)O)C; C[C](N)(CCC(O)=O)
    C(O)=O; C[C@](N)(CCC(O)=O)C(O)=O; CC(CCC
    (=O)O)(C(=O)O)N; C[C@](CCC(=O)O)(C(=O)O)
    N    		 ALPHA-METHYL-L-GLUTAMIC ACID
    20918 GAN
    CHEMBL506279
    ZINC000003942377    		 2 C32 H51 N5 O5 InChI=1S/C32H51N5O5/c1-19
    (2)27(31(40)36-28(20(3)4)
    32(41)42-8)35-30(39)23(7)
    37-15-14-26(22(6)34-29(38
    )21(5)33)17-25(18-37)16-2
    4-12-10-9-11-13-24/h9-13,
    17,19-23,25,27-28H,14-16,
    18,33H2,1-8H3,(H,34,38)(H
    ,35,39)(H,36,40)/t21-,22-
    ,23-,25+,27-,28-/m0/s1;
    AAROLUGLGDXGEZ-CFILSVQKSA-N    		 COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C
    )N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=
    O)[C@H](C)N)C(C)C)C(C)C; CC(C)C(C(=O)NC(
    C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2
    ccccc2)C(C)NC(=O)C(C)N; CC(C)[C@@H](C(=O
    )N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@
    @]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=
    O)[C@H](C)N; COC(=O)[CH](NC(=O)[CH](NC(=
    O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH](
    C)NC(=O)[CH](C)N)C(C)C)C(C)C; O=C(OC)C(N
    C(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C(
    NC(=O)C(N)C)C)C)C(C)C)C(C)C    		 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
    20919 GAO
    ZINC000012501413    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6+,9-/m1/s1;
    RQFCJASXJCIDSX-FJFJXFQQSA-N    		 c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP
    (=O)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C
    (=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@@H]3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O; O=C1c
    2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANINE ARABINOSE-5'-PHOSPHATE
    20920 GAP 6 C12 H17 N6 O8 P InChI=1S/C12H17N6O8P/c13-
    1-6(19)26-27(22,23)24-2-5
    -8(20)9(21)12(25-5)18-4-1
    7-7-10(14)15-3-16-11(7)18
    /h3-5,8-9,12,20-21H,1-2,1
    3H2,(H,22,23)(H2,14,15,16
    )/t5-,8-,9-,12-/m1/s1;
    HROXHMRQKGGIFT-JJNLEZRASA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]([O-])(=
    O)OC(=O)C[NH3+])[CH](O)[CH]3O; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)([O-])OC(=O)C[NH3+])O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O
    )OC(=O)C[NH3+])[C@@H](O)[C@H]3O; [O-]P(=
    O)(OC(=O)C[NH3+])OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OP(=O)([O-])OC(=O)C[NH3+])O)O)N    		 GLYCYL-ADENOSINE-5'-PHOSPHATE
    20921 GAQ
    ZINC000001690994    		 2 C5 H10 O2 InChI=1S/C5H10O2/c6-4-2-1
    -3-5-7/h4,7H,1-3,5H2;
    CNRGMQRNYAIBTN-UHFFFAOYSA-N    		 O=CCCCCO; C(CCO)CC=O; OCCCCC=O 5-HYDROXYPENTANAL
    20922 GAR 40 C7 H13 N2 O8 P InChI=1S/C7H15N2O8P/c8-1-
    4(10)9-7-6(12)5(11)3(17-7
    )2-16-18(13,14)15/h3,5-7,
    11-12H,1-2,8H2,(H,9,10)(H
    2,13,14,15)/p-2/t3-,5-,6-
    ,7-/m1/s1;
    OBQMLSFOUZUIOB-SHUUEZRQSA-L    		 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)
    O)O)OP(=O)([O-])[O-]; O=C(NC1OC(C(O)C1O)
    COP([O-])([O-])=O)CN; NCC(=O)N[CH]1O[CH]
    (CO[P]([O-])([O-])=O)[CH](O)[CH]1O; C(C1
    C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-];
    NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])=
    O)[C@@H](O)[C@H]1O    		 GLYCINAMIDE RIBONUCLEOTIDE
    20923 GAS
    CHEMBL170077
    DB07816    		 6 C23 H20 N4 O2 InChI=1S/C23H20N4O2/c24-1
    5-17-11-13-20(14-12-17)26
    -23(25-16-21(28)29)27-22(
    18-7-3-1-4-8-18)19-9-5-2-
    6-10-19/h1-14,22H,16H2,(H
    ,28,29)(H2,25,26,27);
    KGHMYJFHUHFOGL-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc
    (cc3)C#N; N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1c
    cccc1)c2ccccc2)cc3; OC(=O)CN=C(NC(c1cccc
    c1)c2ccccc2)Nc3ccc(cc3)C#N    		 N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID
    20924 GAT
    DB03242    		 5 C12 H17 N O6 InChI=1S/C12H17NO6/c13-6-
    1-3-7(4-2-6)18-12-11(17)1
    0(16)9(15)8(5-14)19-12/h1
    -4,8-12,14-17H,5,13H2/t8-
    ,9+,10+,11-,12+/m1/s1;
    MIAKOEWBCMPCQR-IIRVCBMXSA-N    		 c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C
    @H](O2)CO)O)O)O; Nc1ccc(O[C@H]2O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]2O)cc1; Nc1ccc(O[C
    H]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1; c1
    cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O; O(c1ccc
    (N)cc1)C2OC(C(O)C(O)C2O)CO    		 4-aminophenyl alpha-D-galactopyranoside;
    4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
    P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
    4-aminophenyl alpha-D-galactoside;
    4-aminophenyl D-galactoside;
    4-aminophenyl galactoside
    20925 GAU
    ZINC000033836585    		 4 C5 H11 N O3 InChI=1S/C5H11NO3/c6-4(3-
    7)1-2-5(8)9/h4,7H,1-3,6H2
    ,(H,8,9)/t4-/m0/s1;
    JPYGFLFUDLRNKX-BYPYZUCNSA-N    		 C(CC(=O)O)C(CO)N; O=C(O)CCC(N)CO; C(CC(=
    O)O)[C@@H](CO)N; N[CH](CO)CCC(O)=O; N[C@
    H](CO)CCC(O)=O    		 (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID;
    L-GLUTAMOL
    20926 GAV 11 C10 H16 N5 O13 P3 S InChI=1S/C10H16N5O13P3S/c
    11-10-13-7-4(8(18)14-10)1
    2-2-15(7)9-6(17)5(16)3(26
    -9)1-25-31(24,32)28-30(22
    ,23)27-29(19,20)21/h2-3,5
    -6,9,16-17H,1H2,(H,22,23)
    (H,24,32)(H2,19,20,21)(H3
    ,11,13,14,18)/t3-,5-,6-,9
    -,31-/m1/s1;
    YRUWXBKVSXSSGS-KIOICMOXSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO
    [P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H
    ](O)[C@H]3O; O=P(O)(O)OP(=O)(O)OP(=O)(S)
    OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; c1nc
    2c(n1C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(
    O)O)S)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO[P@](=O)(O[P@@](=
    O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N    		 GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
    20927 GAW
    CHEMBL206253
    DB09048
    ZINC000011681563    		 1 C30 H32 F6 N4 O InChI=1S/C30H32F6N4O/c1-1
    9-8-6-7-9-23(19)24-17-26(
    40-12-10-38(4)11-13-40)37
    -18-25(24)39(5)27(41)28(2
    ,3)20-14-21(29(31,32)33)1
    6-22(15-20)30(34,35)36/h6
    -9,14-18H,10-13H2,1-5H3;
    WAXQNWCZJDTGBU-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3
    cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C; Cc
    1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(
    c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C    		 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
    20928 GAX
    DB07817
    ZINC000016052530    		 5 C19 H20 N6 O3 S2 InChI=1S/C19H20N6O3S2/c26
    -18(23-19-21-8-13-29-19)2
    2-15-4-3-5-16(14-15)30(27
    ,28)25-11-9-24(10-12-25)1
    7-6-1-2-7-20-17/h1-8,13-1
    4H,9-12H2,(H2,21,22,23,26
    );
    NJPVZSIGDRLLTD-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)S(=O)(=O)N3CCN(c2ncccc2)C
    C3)Nc4nccs4; O=C(Nc1sccn1)Nc2cccc(c2)[S]
    (=O)(=O)N3CCN(CC3)c4ccccn4; c1ccnc(c1)N2
    CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs
    4    		 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
    20929 GAY 3 C22 H19 F N4 O3 InChI=1S/C22H19FN4O3/c1-1
    3(28)19-10-17(20-9-15(30-
    3)7-8-27(19)20)22(29)25-1
    8-6-4-5-16(21(18)23)14-11
    -24-26(2)12-14/h4-12H,1-3
    H3,(H,25,29);
    KERKYEVISFXSSG-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1ccc(c2)OC)C(=O)Nc3cccc(c3
    F)c4cnn(c4)C; COc1ccn2c(cc(C(=O)Nc3cccc(
    c3F)c4cnn(C)c4)c2c1)C(C)=O    		 3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
    20930 GAZ 1 C20 H27 N3 O9 S InChI=1S/C20H27N3O9S/c1-3
    1-15-5-3-11(7-16(15)32-2)
    14(24)10-33-9-13(19(28)22
    -8-18(26)27)23-17(25)6-4-
    12(21)20(29)30/h3,5,7,10,
    12-13,33H,4,6,8-9,21H2,1-
    2H3,(H,22,28)(H,23,25)(H,
    26,27)(H,29,30)/t12-,13-/
    m0/s1;
    RZTBZJFXQSGYRQ-STQMWFEESA-N    		 COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O)
    CC[C@H](N)C(O)=O)C(=O)NCC(O)=O; COc1ccc(
    cc1OC)C(=O)C=[SH]C[CH](NC(=O)CC[CH](N)C(
    O)=O)C(=O)NCC(O)=O; COc1ccc(cc1OC)C(=O)/
    C=S/C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H]
    (C(=O)O)N; NC(C(O)=O)CCC(=O)NC(C(=O)NCC(
    O)=O)C\S=C\C(c1cc(OC)c(OC)cc1)=O; COc1cc
    c(cc1OC)C(=O)C=SCC(C(=O)NCC(=O)O)NC(=O)C
    CC(C(=O)O)N    		 L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
    20931 GB
    CHEMBL122938
    ZINC000084544184    		 14 C H5 O3 P InChI=1S/CH5O3P/c1-5(2,3)
    4/h1H3,(H2,2,3,4);
    YACKEPLHDIMKIO-UHFFFAOYSA-N    		 C[P](O)(O)=O; CP(=O)(O)O; O=P(O)(O)C METHYLPHOSPHONIC ACID ESTER GROUP
    20932 GB0 2 C50 H58 Mg N4 O5 InChI=1S/C50H59N4O5.Mg/c1
    -12-34-30(7)37-24-39-32(9
    )36(20-21-43(55)59-23-22-
    29(6)19-15-18-28(5)17-14-
    16-27(3)4)47(53-39)45-46(
    50(57)58-11)49(56)44-33(1
    0)40(54-48(44)45)26-42-35
    (13-2)31(8)38(52-42)25-41
    (34)51-37;/h16,18,22,24-2
    6,46H,12-15,17,19-21,23H2
    ,1-11H3,(H-,51,52,53,54,5
    6);/q-1;+2/p-1/b28-18+,29
    -22+,37-24-,38-25-,39-24-
    ,40-26-,41-25-,42-26-,47-
    45-;/t46-;/m0./s1;
    LRFAKGNZCOQNAG-QUMYBLOASA-M    		 CCc1c(c2n3c1C=C4C(=C5C(=O)[C@H](C6=C7C(=
    C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(
    =C9C)CC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/C
    CC=C(C)C)C(=O)OC)C)C; CCC1=C(C)C2=NC1=Cc
    3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC
    =C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7
    =C(C)C(=Cc4c(CC)c3C)N=C67)C; C(\C=C(/C)C
    C\C=C(\CC\C=C(/C)C)C)OC(CCC=4C5=C2C1=N7C
    (C(=C1C(C2C(=O)OC)=O)C)=Cc9c(c(c8C=C3N6=
    C(C(=C3CC)C)C=C(C=4C)N5[Mg]67n89)C)CC)=O
    ; CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(
    C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C
    9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
    )C(=O)OC)C)C; CCC1=C(C)C2=NC1=Cc3n4[Mg][
    N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CC\C=C(
    C)\CCC=C(C)C)C5=C6[C@H](C(=O)OC)C(=O)C7=
    C(C)C(=Cc4c(CC)c3C)N=C67)C    		 Bacteriochlorophyll g'
    20933 GB1
    CHEMBL425723    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c16-8
    -11(9-4-2-1-3-5-9)14-6-10
    -13(18)12(17)7-15-10/h1-5
    ,10-18H,6-8H2/t10-,11+,12
    +,13-/m1/s1;
    OGMKEJTXCCFISS-MROQNXINSA-N    		 OC1C(NCC1O)CNC(c2ccccc2)CO; c1ccc(cc1)C(
    CO)NCC2C(C(CN2)O)O; c1ccc(cc1)[C@H](CO)N
    C[C@@H]2[C@H]([C@H](CN2)O)O; OC[CH](NC[C
    H]1NC[CH](O)[CH]1O)c2ccccc2; OC[C@H](NC[
    C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2    		 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL
    20934 GB2
    CHEMBL189366
    ZINC000040538222    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c16-8
    -11(9-4-2-1-3-5-9)14-6-10
    -13(18)12(17)7-15-10/h1-5
    ,10-18H,6-8H2/t10-,11-,12
    +,13-/m1/s1;
    OGMKEJTXCCFISS-FVCCEPFGSA-N    		 c1ccc(cc1)[C@@H](CO)NC[C@@H]2[C@H]([C@H]
    (CN2)O)O; OC1C(NCC1O)CNC(c2ccccc2)CO; c1
    ccc(cc1)C(CO)NCC2C(C(CN2)O)O; OC[CH](NC[
    CH]1NC[CH](O)[CH]1O)c2ccccc2; OC[C@@H](N
    C[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2    		 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL
    20935 GB3
    ZINC000022940640    		 1 C14 H22 N2 O3 InChI=1S/C14H22N2O3/c1-9-
    13(18)14(19)11(16-9)7-15-
    12(8-17)10-5-3-2-4-6-10/h
    2-6,9,11-19H,7-8H2,1H3/t9
    -,11-,12+,13+,14-/m1/s1;
    KHLOMLBNZUMIHX-QKGWFMCXSA-N    		 C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[C
    H]1O; C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2
    )[C@@H](O)[C@H]1O; OC2C(NC(CNC(c1ccccc1)
    CO)C2O)C; CC1C(C(C(N1)CNC(CO)c2ccccc2)O)
    O; C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@
    H](CO)c2ccccc2)O)O    		 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
    20936 GB4
    CHEMBL237370
    DB07818    		 2 C9 H7 Cl2 N O2 InChI=1S/C9H7Cl2NO2/c10-7
    -3-1-6(8(11)5-7)2-4-9(13)
    12-14/h1-5,14H,(H,12,13)/
    b4-2+;
    LHTLDFWBUPYUDR-DUXPYHPUSA-N    		 c1cc(c(cc1Cl)Cl)C=CC(=O)NO; c1cc(c(cc1Cl
    )Cl)\C=C\C(=O)NO; ONC(=O)C=Cc1ccc(Cl)cc1
    Cl; ONC(=O)\C=C\c1ccc(Cl)cc1Cl; Clc1cc(C
    l)ccc1/C=C/C(=O)NO    		 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE;
    2,4-DICHLOROCINNAMYLHYDROXAMATE
    20937 GB5
    CHEMBL1232971
    DB07819
    ZINC000012583773    		 2 C9 H8 Cl N O2 InChI=1S/C9H8ClNO2/c10-8-
    4-1-7(2-5-8)3-6-9(12)11-1
    3/h1-6,13H,(H,11,12)/b6-3
    +;
    YPYUWBDOEMPXSK-ZZXKWVIFSA-N    		 c1cc(ccc1C=CC(=O)NO)Cl; c1cc(ccc1\C=C\C(
    =O)NO)Cl; ONC(=O)\C=C\c1ccc(Cl)cc1; Clc1
    ccc(/C=C/C(=O)NO)cc1; ONC(=O)C=Cc1ccc(Cl
    )cc1    		 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE;
    4-CHLOROCINNAMYLHYDROXAMATE
    20938 GB6
    CHEMBL476925
    ZINC000024982350    		 1 C13 H18 N2 O4 InChI=1S/C13H18N2O4/c16-7
    -10(8-4-2-1-3-5-8)14-6-9-
    11(17)12(18)13(19)15-9/h1
    -5,9-12,14,16-18H,6-7H2,(
    H,15,19)/t9-,10+,11-,12-/
    m1/s1;
    KRKSNZJFCXFNFF-WRWGMCAJSA-N    		 OC[CH](NC[CH]1NC(=O)[CH](O)[CH]1O)c2cccc
    c2; O=C2NC(CNC(c1ccccc1)CO)C(O)C2O; OC[C
    @H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c2ccc
    cc2; c1ccc(cc1)C(CO)NCC2C(C(C(=O)N2)O)O;
    c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H]
    (C(=O)N2)O)O    		 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one
    20939 GB7
    CHEMBL476926
    ZINC000024982404    		 1 C14 H20 N2 O4 InChI=1S/C14H20N2O4/c1-16
    -11(12(18)13(19)14(16)20)
    7-15-10(8-17)9-5-3-2-4-6-
    9/h2-6,10-13,15,17-19H,7-
    8H2,1H3/t10-,11+,12+,13+/
    m0/s1;
    DNDCXXSXVWBCJF-UMSGYPCISA-N    		 CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H](
    CO)c2ccccc2; CN1[C@H](CN[C@@H](CO)c2cccc
    c2)[C@@H](O)[C@@H](O)C1=O; CN1[CH](CN[CH
    ](CO)c2ccccc2)[CH](O)[CH](O)C1=O; O=C2N(
    C)C(CNC(c1ccccc1)CO)C(O)C2O; CN1C(C(C(C1
    =O)O)O)CNC(CO)c2ccccc2    		 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one
    20940 GB8
    CHEMBL515570
    ZINC000040405662    		 1 C20 H21 N7 O4 InChI=1S/C20H21N7O4/c21-1
    7-14-18(25-9-24-17)27(19-
    16(30)15(29)13(8-28)31-19
    )20(26-14)23-7-10-3-4-12-
    11(6-10)2-1-5-22-12/h1-6,
    9,13,15-16,19,28-30H,7-8H
    2,(H,23,26)(H2,21,24,25)/
    t13-,15-,16-,19-/m1/s1;
    ZPAVHMFARWZWPX-NVQRDWNXSA-N    		 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(
    NCc4ccc5ncccc5c4)nc12; c1cc2cc(ccc2nc1)C
    Nc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N; c1cc
    2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]
    ([C@@H]([C@H](O5)CO)O)O)N; Nc1ncnc2n([C@
    @H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc
    5ncccc5c4)nc12    		 (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
    20941 GB9
    CHEMBL1454208
    ZINC000004106322    		 8 C12 H8 Cl F N2 O InChI=1S/C12H8ClFN2O/c13-
    11-6-5-10(7-15-11)16-12(1
    7)8-1-3-9(14)4-2-8/h1-7H,
    (H,16,17);
    URPKVELJRWKNQS-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2; c1cc(ccc1
    C(=O)Nc2ccc(nc2)Cl)F    		 N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide;
    ztz240
    20942 GBA
    CHEMBL1775009
    ZINC000000155675    		 2 C10 H12 Br N5 O4 InChI=1S/C10H12BrN5O4/c11
    -10-15-4-7(12)13-2-14-8(4
    )16(10)9-6(19)5(18)3(1-17
    )20-9/h2-3,5-6,9,17-19H,1
    H2,(H2,12,13,14)/t3-,5-,6
    -,9-/m1/s1;
    VJUPMOPLUQHMLE-UUOKFMHZSA-N    		 c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO)O)O)N; c12n(c(Br)nc1c(ncn2
    )N)C3C(O)C(O)C(CO)O3; Nc1ncnc2n([CH]3O[C
    H](CO)[CH](O)[CH]3O)c(Br)nc12; Nc1ncnc2n
    ([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)
    nc12; c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)C
    O)O)O)N    		 8-bromoadenosine
    20943 GBC
    CHEMBL1232972
    ZINC000006761019    		 2 C7 H11 N O2 InChI=1S/C7H11NO2/c8-6-3-
    1-2-5(4-6)7(9)10/h4,6H,1-
    3,8H2,(H,9,10)/t6-/m1/s1;
    ZCGFCFMGAXXBTD-ZCFIWIBFSA-N    		 N[CH]1CCCC(=C1)C(O)=O; N[C@@H]1CCCC(=C1)
    C(O)=O; O=C(O)C1=CC(N)CCC1; C1CC(C=C(C1)
    C(=O)O)N    		 GABACULINE
    20944 GBD
    CHEMBL1232973
    DB03162
    ZINC000006523896    		 1 C3 H2 N2 O3 S InChI=1S/C3H2N2O3S/c6-2-1
    (3(7)8)4-9-5-2/h(H,5,6)(H
    ,7,8);
    FVZITYNLUYJDOE-UHFFFAOYSA-N    		 c1(c(nsn1)O)C(=O)O; OC(=O)c1nsnc1O; O=C(
    O)c1nsnc1O    		 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID
    20945 GBE
    ZINC000098208930    		 1 C15 H30 N2 O9 S InChI=1S/C15H30N2O9S/c18-
    10-11-12(19)13(20)14(21)1
    5(26-11)25-8-7-17-5-3-16(
    4-6-17)2-1-9-27(22,23)24/
    h11-15,18-21H,1-10H2,(H,2
    2,23,24)/t11-,12-,13+,14-
    ,15-/m1/s1;
    DAJNLGJHGLHERP-UXXRCYHCSA-N    		 C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([
    C@H]([C@@H]([C@H](O2)CO)O)O)O; O=S(=O)(O
    )CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2; C1
    CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO)
    O)O)O; OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(=
    O)=O)CC2)[CH](O)[CH](O)[CH]1O; OC[C@H]1O
    [C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
    20946 GBF 25 C50 H58 Mg N4 O5 InChI=1S/C50H59N4O5.Mg/c1
    -12-34-30(7)37-24-39-32(9
    )36(20-21-43(55)59-23-22-
    29(6)19-15-18-28(5)17-14-
    16-27(3)4)47(53-39)45-46(
    50(57)58-11)49(56)44-33(1
    0)40(54-48(44)45)26-42-35
    (13-2)31(8)38(52-42)25-41
    (34)51-37;/h16,18,22,24-2
    6,46H,12-15,17,19-21,23H2
    ,1-11H3,(H-,51,52,53,54,5
    6);/q-1;+2/p-1/b28-18+,29
    -22-,37-24-,38-25-,39-24-
    ,40-26-,41-25-,42-26-,47-
    45-;/t46-;/m1./s1;
    LRFAKGNZCOQNAG-QZHKZBCOSA-M    		 CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(
    CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[C
    H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=
    C67)C; CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=
    C2)C(=C(CCC(=O)OC\C=C(\C)CC\C=C(/C)CCC=C
    (C)C)C5=C6[C@@H](C(=O)OC)C(=O)C7=C(C)C(=
    Cc4c(CC)c3C)N=C67)C; CCc1c(c2n3c1C=C4C(=
    C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)
    [N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C(
    C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C; CCc1c(c
    2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=C(C8=C
    C9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C
    C)C)CCC(=O)OC/C=C(/C)\CC/C=C(\C)/CCC=C(C
    )C)C(=O)OC)C)C; [Mg]321N4C5=C9C8=N1C(=Cc
    7n2c(C=C6N3=C(C=C4C(=C5CCC(=O)OC\C=C(\C)
    CC\C=C(/C)CC\C=C(/C)C)C)C(=C6CC)C)c(c7CC
    )C)C(=C8C(=O)C9C(=O)OC)C    		 Bacteriochlorophyll g
    20947 GBG 1 C8 H16 Cl N3 O2 InChI=1S/C8H16ClN3O2/c9-5
    -7(11)12-4-2-1-3-6(10)8(1
    3)14/h6H,1-5,10H2,(H2,11,
    12)(H,13,14)/t6-/m0/s1;
    MVFMGXXYJDHANY-LURJTMIESA-N    		 C(CCNC(=N)CCl)CC(C(=O)O)N; N[CH](CCCCNC(
    =N)CCl)C(O)=O; [H]/N=C(\CCl)/NCCCC[C@@H]
    (C(=O)O)N; C(CC(N)C(O)=O)CCN/C(CCl)=N; N
    [C@@H](CCCCNC(=N)CCl)C(O)=O    		 N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine
    20948 GBH
    ZINC000098208931    		 2 C14 H28 N2 O9 S InChI=1S/C14H28N2O9S/c17-
    9-10-11(18)12(19)13(20)14
    (25-10)24-7-5-15-1-3-16(4
    -2-15)6-8-26(21,22)23/h10
    -14,17-20H,1-9H2,(H,21,22
    ,23)/t10-,11-,12+,13-,14-
    /m1/s1;
    RRNQQJMHWBFGHX-RKQHYHRCSA-N    		 C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O
    )(=O)O; OC[CH]1O[CH](OCCN2CCN(CC2)CC[S](
    O)(=O)=O)[CH](O)[CH](O)[CH]1O; C1CN(CCN1
    CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)CCS(=O)(=O)O; O=S(=O)(O)CCN2CCN(C
    COC1OC(C(O)C(O)C1O)CO)CC2; OC[C@H]1O[C@@
    H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[
    C@@H](O)[C@@H]1O    		 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
    2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
    2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
    2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid
    20949 GBI
    DB04341
    ZINC000014881179    		 2 C17 H22 I N3 O6 S InChI=1S/C17H22IN3O6S/c18
    -11-3-1-2-10(6-11)8-28-9-
    13(16(25)20-7-15(23)24)21
    -14(22)5-4-12(19)17(26)27
    /h1-3,6,12-13H,4-5,7-9,19
    H2,(H,20,25)(H,21,22)(H,2
    3,24)(H,26,27)/t12-,13-/m
    0/s1;
    AHWSFXKKIDTZBI-STQMWFEESA-N    		 N[CH](CCC(=O)N[CH](CSCc1cccc(I)c1)C(=O)N
    CC(O)=O)C(O)=O; c1cc(cc(c1)I)CSC[C@@H](C
    (=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N; Ic
    1cc(ccc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(
    =O)O)N; c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O)
    NC(=O)CCC(C(=O)O)N; N[C@@H](CCC(=O)N[C@@
    H](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O    		 S-(3-IODOBENZYL)GLUTATHIONE
    20950 GBJ
    CHEMBL480477
    ZINC000004098719    		 6 C20 H20 O4 InChI=1S/C20H20O4/c1-20(2
    )8-7-16-18(24-20)6-3-12-9
    -13(11-23-19(12)16)15-5-4
    -14(21)10-17(15)22/h3-8,1
    0,13,21-22H,9,11H2,1-2H3/
    t13-/m0/s1;
    LBQIJVLKGVZRIW-ZDUSSCGKSA-N    		 CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)
    C; CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc
    (O)cc4O; CC1(C)Oc2ccc3C[CH](COc3c2C=C1)c
    4ccc(O)cc4O; O4c2c1C=CC(Oc1ccc2CC(c3ccc(
    O)cc3O)C4)(C)C; CC1(C=Cc2c(ccc3c2OC[C@H]
    (C3)c4ccc(cc4O)O)O1)C    		 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol;
    glabridin
    20951 GBK
    CHEMBL441225
    ZINC000022441784    		 1 C19 H24 N2 O InChI=1S/C19H24N2O/c1-22-
    18-12-6-5-10-16(18)14-21-
    17-11-7-13-20-19(17)15-8-
    3-2-4-9-15/h2-6,8-10,12,1
    7,19-21H,7,11,13-14H2,1H3
    /t17-,19-/m0/s1;
    DTQNEFOKTXXQKV-HKUYNNGSSA-N    		 COc1ccccc1CNC2CCCNC2c3ccccc3; COc1ccccc1
    CN[CH]2CCCN[CH]2c3ccccc3; COc1ccccc1CN[C
    @H]2CCCN[C@H]2c3ccccc3    		 (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine
    20952 GBL
    CHEMBL95681
    DB04699
    ZINC000004658567    		 30 C4 H6 O2 InChI=1S/C4H6O2/c5-4-2-1-
    3-6-4/h1-3H2;
    YEJRWHAVMIAJKC-UHFFFAOYSA-N    		 C1CC(=O)OC1; O=C1OCCC1; O=C1CCCO1 GAMMA-BUTYROLACTONE;
    DIHYDROFURAN-2(3H)-ONE
    20953 GBM
    CHEMBL472
    DB01016
    ZINC000000537805    		 28 C23 H28 Cl N3 O5 S InChI=1S/C23H28ClN3O5S/c1
    -32-21-12-9-17(24)15-20(2
    1)22(28)25-14-13-16-7-10-
    19(11-8-16)33(30,31)27-23
    (29)26-18-5-3-2-4-6-18/h7
    -12,15,18H,2-6,13-14H2,1H
    3,(H,25,28)(H2,26,27,29);
    ZNNLBTZKUZBEKO-UHFFFAOYSA-N    		 O=C(NC1CCCCC1)NS(=O)(=O)c3ccc(CCNC(=O)c2
    c(OC)ccc(Cl)c2)cc3; COc1ccc(Cl)cc1C(=O)N
    CCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3;
    COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC
    (=O)NC3CCCCC3)Cl    		 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide;
    Glibenclamide;
    Glyburide
    20954 GBN
    CHEMBL940
    DB00996
    ZINC000000004949    		 15 C9 H17 N O2 InChI=1S/C9H17NO2/c10-7-9
    (6-8(11)12)4-2-1-3-5-9/h1
    -7,10H2,(H,11,12);
    UGJMXCAKCUNAIE-UHFFFAOYSA-N    		 C1CCC(CC1)(CC(=O)O)CN; NCC1(CCCCC1)CC(O)
    =O; O=C(O)CC1(CN)CCCCC1    		 [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID;
    GABAPENTIN
    20955 GBO
    CHEMBL1229267
    ZINC000039204008    		 3 C20 H35 N3 O9 P2 S InChI=1S/C20H35N3O9P2S/c1
    -14(10-11-31-34(29,30)32-
    33(26,27)28)6-5-7-15(2)12
    -21-18(24)9-4-3-8-17-19-1
    6(13-35-17)22-20(25)23-19
    /h7,10,16-17,19H,3-6,8-9,
    11-13H2,1-2H3,(H,21,24)(H
    ,29,30)(H2,22,23,25)(H2,2
    6,27,28)/b14-10+,15-7+/t1
    6-,17-,19-/m0/s1;
    XZJFCDBLIMGOSX-VRLLXNLQSA-N    		 CC(CCC=C(C)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)
    N[CH]12)=CCO[P](O)(=O)O[P](O)(O)=O; C\C(
    CC\C=C(/C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(
    =O)N[C@H]12)=C/CO[P@](O)(=O)O[P](O)(O)=O
    ; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNC(
    =O)CCCCC1C2C(CS1)NC(=O)N2; C/C(=C\CO[P@@
    ](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\CNC(=O)CC
    CC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O=C1N
    C2C(SCC2N1)CCCCC(=O)NCC(=C/CCC(=C/COP(=O
    )(O)OP(=O)(O)O)/C)/C    		 (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate;
    Biotin-GPP
    20956 GBP
    DB03889
    ZINC000058660391    		 1 C17 H23 Br N4 O8 S InChI=1S/C17H23BrN4O8S/c1
    8-9-1-3-10(4-2-9)22(30)17
    (29)31-8-12(15(26)20-7-14
    (24)25)21-13(23)6-5-11(19
    )16(27)28/h1-4,11-12,17,2
    9-30H,5-8,19H2,(H,20,26)(
    H,21,23)(H,24,25)(H,27,28
    )/t11-,12-,17-/m0/s1;
    OGZMPQOWGQBWAV-PRXAMGSTSA-N    		 c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC
    (=O)CC[C@@H](C(=O)O)N)O)Br; N[CH](CCC(=O
    )N[CH](CS[CH](O)N(O)c1ccc(Br)cc1)C(=O)NC
    C(O)=O)C(O)=O; Brc1ccc(N(O)C(O)SCC(C(=O)
    NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1; c1cc(cc
    c1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O
    )O)N)O)Br; N[C@@H](CCC(=O)N[C@@H](CS[C@H
    ](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=
    O    		 S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE
    20957 GBQ
    CHEMBL1471
    DB00673
    ZINC000027428713    		 3 C23 H21 F7 N4 O3 InChI=1S/C23H21F7N4O3/c1-
    12(14-8-15(22(25,26)27)10
    -16(9-14)23(28,29)30)37-2
    0-19(13-2-4-17(24)5-3-13)
    34(6-7-36-20)11-18-31-21(
    35)33-32-18/h2-5,8-10,12,
    19-20H,6-7,11H2,1H3,(H2,3
    1,32,33,35)/t12-,19+,20-/
    m1/s1;
    ATALOFNDEOCMKK-OITMNORJSA-N    		 C[CH](O[CH]1OCCN(CC2=NC(=O)NN2)[CH]1c3cc
    c(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F; C[
    C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3
    ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F;
    CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(C
    CO2)CC3=NC(=O)NN3)c4ccc(cc4)F; C[C@H](c1
    cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H
    ](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F    		 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
    20958 GBR
    ZINC000058639066    		 1 C11 H17 Br N5 O12 P3 InChI=1S/C11H17BrN5O12P3/
    c12-10(30(20,21)22)31(23,
    24)29-32(25,26)27-2-5-4(1
    8)1-6(28-5)17-3-14-7-8(17
    )15-11(13)16-9(7)19/h3-6,
    10,18H,1-2H2,(H,23,24)(H,
    25,26)(H2,20,21,22)(H3,13
    ,15,16,19)/t4-,5+,6+,10+/
    m0/s1;
    NBJGMAKPACFZHS-AVAJSQPUSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(
    =O)(O)O)Br)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc
    2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(
    =O)O[P](O)(=O)[C@H](Br)[P](O)(O)=O)O3; O
    =P(O)(O)C(Br)P(=O)(O)OP(=O)(O)OCC3OC(n2c
    nc1c2N=C(N)NC1=O)CC3O; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O
    )(=O)[CH](Br)[P](O)(O)=O)O3; c1nc2c(n1[C
    @H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@]
    (=O)([C@@H](P(=O)(O)O)Br)O)O)N=C(NC2=O)N    		 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
    20959 GBS
    CHEMBL20767
    DB02459
    ZINC000000155851    		 21 C8 H9 N3 O2 InChI=1S/C8H9N3O2/c9-8(10
    )11-6-3-1-5(2-4-6)7(12)13
    /h1-4H,(H,12,13)(H4,9,10,
    11);
    SXTSBZBQQRIYCU-UHFFFAOYSA-N    		 [H]/N=C(\N)/Nc1ccc(cc1)C(=O)O; NC(=N)Nc1
    ccc(cc1)C(O)=O; NC(=N)Nc1ccc(cc1)C(=O)O;
    c1cc(ccc1C(=O)O)NC(=N)N    		 4-carbamimidamidobenzoic acid;
    Nafamostat, bound form
    20960 GBT
    CHEMBL3884851
    ZINC000584905565    		 1 C29 H33 N7 O3 InChI=1S/C29H33N7O3/c1-21
    -25-17-31-29(37)24-16-33-
    36(20-24)19-23-9-8-22(18-
    35-11-7-10-32-35)14-26(23
    )38-12-5-3-2-4-6-13-39-27
    (25)15-28(30)34-21/h2,4,7
    -11,14-16,20H,3,5-6,12-13
    ,17-19H2,1H3,(H2,30,34)(H
    ,31,37)/b4-2+;
    ZVYLYYBRLJOHMS-DUXPYHPUSA-N    		 Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc
    3Cn5cc(cn5)C(=O)NCc12; Cc1nc(N)cc2OCCC=C
    CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc
    12; Cc1c2c(cc(n1)N)OCCC=CCCCOc3cc(ccc3Cn
    4cc(cn4)C(=O)NC2)Cn5cccn5; Cc1c2c(cc(n1)
    N)OCC/C=C/CCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC
    2)Cn5cccn5; Cc4nc(N)cc5OCCC=CCCCOc1c(ccc
    (c1)Cn2cccn2)Cn3ncc(c3)C(NCc45)=O    		 (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one
    20961 GBU
    CHEMBL1416789
    ZINC000002511851    		 1 C18 H20 Cl N O2 InChI=1S/C18H20ClNO2/c1-1
    1-4-3-5-12(8-11)15-10-20(
    2)7-6-13-14(15)9-16(21)18
    (22)17(13)19/h3-5,8-9,15,
    21-22H,6-7,10H2,1-2H3/t15
    -/m0/s1;
    JXMYTVOBSFOHAF-HNNXBMFYSA-N    		 Cc1cccc(c1)[C@@H]2CN(CCc3c2cc(c(c3Cl)O)O
    )C; CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3c
    ccc(C)c3; Cc1cccc(c1)C2CN(CCc3c2cc(c(c3C
    l)O)O)C; CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)
    c3cccc(C)c3    		 (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
    20962 GBV 1 C20 H26 N2 O4 S3 InChI=1S/C20H26N2O4S3/c23
    -18(4-2-1-3-16-9-12-27-29
    -16)21-10-11-26-15-7-5-14
    (6-8-15)13-17-19(24)22-20
    (25)28-17/h5-8,16,28H,1-4
    ,9-13H2,(H,21,23)(H,22,24
    ,25)/t16-/m1/s1;
    XXBJESQNBILSML-MRXNPFEDSA-N    		 C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCC
    C3CCSS3)=O; O=C(CCCC[C@@H]1CCSS1)NCCOc2c
    cc(CC3=[SH]C(=O)NC3=O)cc2; O=C(CCCC[CH]1
    CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2;
    c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3
    CCSS3    		 N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
    20963 GBW 3 C50 H64 N8 O9 S InChI=1S/C50H64N8O9S/c1-3
    2-45(68-31-53-32)34-10-8-
    33(9-11-34)25-52-47(61)41
    -24-36(59)27-58(41)49(63)
    46(50(2,3)4)54-44(60)30-6
    7-21-20-66-19-18-56-14-16
    -57(17-15-56)29-40-42(64-
    6)22-35(23-43(40)65-7)39-
    28-55(5)48(62)38-26-51-13
    -12-37(38)39/h8-13,22-23,
    26,28,31,36,41,46,59H,14-
    21,24-25,27,29-30H2,1-7H3
    ,(H,52,61)(H,54,60);
    RPMQBLMPGMFXLD-UHFFFAOYSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@@H
    ](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN4
    CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccn
    c7)C)OC)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3
    CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCN4CCN
    (CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)
    C)OC)O; COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=
    O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5s
    cnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc6
    7    		 (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    20964 GBX
    ZINC000039312053    		 12 C30 H27 N3 O9 S InChI=1S/C30H27N3O9S/c31-
    18(30(41)42)8-9-20(34)33-
    19(29(40)32-11-21(35)36)1
    2-43-28-24-16-7-6-14-3-1-
    2-13-4-5-15(23(16)22(13)1
    4)10-17(24)25(37)26(38)27
    (28)39/h1-7,10,18-19,27-2
    8,39H,8-9,11-12,31H2,(H,3
    2,40)(H,33,34)(H,35,36)(H
    ,41,42)/t18-,19-,27-,28-/
    m0/s1;
    DUWOHLGCRJLRRU-HVYZTVOGSA-N    		 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2
    c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5; c
    1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H]
    (C(=O)C4=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=
    O)CC[C@@H](C(=O)O)N; N[CH](CCC(=O)N[CH](
    CS[CH]1[CH](O)C(=O)C(=O)c2cc3ccc4cccc5cc
    c(c12)c3c45)C(=O)NCC(O)=O)C(O)=O; c1cc2c
    cc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)S
    CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N; N[C
    @@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(
    =O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O
    )NCC(O)=O)C(O)=O    		 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID;
    GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
    20965 GBZ
    CHEMBL4280968    		 1 C26 H30 F N5 O9 InChI=1S/C26H30FN5O9/c27-
    20-11-9-16(15-29-20)23(36
    )28-13-14-32(17-5-2-1-3-6
    -17)21(33)8-4-7-18(24(37)
    38)30-26(41)31-19(25(39)4
    0)10-12-22(34)35/h1-3,5-6
    ,9,11,15,18-19H,4,7-8,10,
    12-14H2,(H,28,36)(H,34,35
    )(H,37,38)(H,39,40)(H2,30
    ,31,41)/t18-,19-/m0/s1;
    AFDHXMJDHQVEHD-OALUTQOASA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CC
    NC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
    ; c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)C
    CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C
    (=O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)
    N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(
    O)=O; c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(
    =O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O    		 (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
    20966 GC0 2 C36 H40 N12 O6 InChI=1S/C36H40N12O6/c1-6
    -46-25(11-18(3)43-46)33(5
    1)41-35-39-23-13-20(31(37
    )49)15-27(53-5)29(23)45(3
    5)10-8-9-22-17-54-28-16-2
    1(32(38)50)14-24-30(28)48
    (22)36(40-24)42-34(52)26-
    12-19(4)44-47(26)7-2/h11-
    16,22H,6-10,17H2,1-5H3,(H
    2,37,49)(H2,38,50)(H,39,4
    1,51)(H,40,42,52)/t22-/m0
    /s1;
    NXSXSRGBZKGELX-QFIPXVFZSA-N    		 CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[
    C@H]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c
    56)C(N)=O)C(N)=O; Cc1cc(n(CC)n1)C(=O)Nc1
    nc2cc(cc(OC)c2n1CCCC1COc2cc(cc3nc(NC(=O)
    c4cc(C)nn4CC)n1c23)C(N)=O)C(N)=O; CCn1c(
    cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCCC4COc5cc
    (cc6c5n4c(n6)NC(=O)c7cc(nn7CC)C)C(=O)N)O
    C)C(=O)N; CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc
    (c3n2CCC[C@H]4COc5cc(cc6c5n4c(n6)NC(=O)c
    7cc(nn7CC)C)C(=O)N)OC)C(=O)N; CCn1nc(C)c
    c1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[CH]4COc5cc
    (cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C
    (N)=O    		 (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
    20967 GC1
    ZINC000016052237    		 0 C6 H10 O6 InChI=1S/C6H10O6/c7-2-1-1
    2-5(6(10)11)4(9)3(2)8/h2-
    5,7-9H,1H2,(H,10,11)/t2-,
    3+,4-,5-/m0/s1;
    KYIOVQZVBFQNEB-QTBDOELSSA-N    		 O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
    ; C1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)
    O)O)O; O=C(O)C1OCC(O)C(O)C1O; C1C(C(C(C(
    O1)C(=O)O)O)O)O; O[CH]1CO[CH]([CH](O)[CH
    ]1O)C(O)=O    		 2,6-anhydro-L-gulonic acid;
    1-deoxy-D-glucuronic acid
    20968 GC2
    CHEMBL1232979
    ZINC000013547934    		 7 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-5(
    13)11-6-4-12-3-2-7(14)8(1
    2)10(16)9(6)15/h6-10,14-1
    6H,2-4H2,1H3,(H,11,13)/t6
    -,7-,8+,9+,10+/m0/s1;
    IHKWXDCSAKJQKM-SRQGCSHVSA-N    		 CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]
    1O; CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@
    @H](O)[C@@H]1O; CC(=O)NC1CN2CCC(C2C(C1O)
    O)O; CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]
    2[C@H]([C@@H]1O)O)O; O=C(NC2C(O)C(O)C1N(
    CCC1O)C2)C    		 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE;
    N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE
    20969 GC3
    ZINC000095921364    		 1 C8 H13 N O6 InChI=1S/C8H13NO6/c10-1-3
    -6(12)7(13)5-8(14-3)15-4(
    2-11)9-5/h3,5-8,10-13H,1-
    2H2/t3-,5-,6-,7-,8-/m1/s1;
    FAUNLXBEFZYFSG-PNAXYBNRSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OC
    (=N2)CO)O)O)O; OC[CH]1O[CH]2OC(=N[CH]2[C
    H](O)[CH]1O)CO; OC[C@H]1O[C@@H]2OC(=N[C@
    @H]2[C@@H](O)[C@@H]1O)CO; C(C1C(C(C2C(O1
    )OC(=N2)CO)O)O)O; N1=C(OC2OC(C(O)C(O)C12
    )CO)CO    		 (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL
    20970 GC4
    DB04548
    ZINC000005850963    		 3 C6 H10 O6 InChI=1S/C6H10O6/c7-2-1-3
    (5(9)10)12-6(11)4(2)8/h2-
    4,6-8,11H,1H2,(H,9,10)/t2
    -,3-,4+,6+/m0/s1;
    OGDYCNQXUUBOMI-RFPGKLGKSA-N    		 O[CH]1C[CH](O[CH](O)[CH]1O)C(O)=O; C1[C@
    @H]([C@H]([C@@H](OC1C(=O)O)O)O)O; O=C(O)
    C1OC(O)C(O)C(O)C1; C1C(C(C(OC1C(=O)O)O)O
    )O; O[C@H]1C[C@H](O[C@@H](O)[C@@H]1O)C(O
    )=O    		 4-deoxy-beta-D-glucopyranuronic acid;
    4-DEOXY-D-GLUCURONIC ACID;
    4-deoxy-beta-D-glucuronic acid;
    4-deoxy-glucuronic acid
    20971 GC5 4 C17 H31 N2 O8 P S InChI=1S/C17H31N2O8PS/c1-
    4-5-6-7-14(21)29-11-10-18
    -13(20)8-9-19-16(23)15(22
    )17(2,3)12-27-28(24,25)26
    /h6-7,15,22H,4-5,8-12H2,1
    -3H3,(H,18,20)(H,19,23)(H
    2,24,25,26)/b7-6-/t15-/m0
    /s1;
    IGFUSVMDVYHKKE-XHPSBEMXSA-N    		 CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(
    C)CO[P](O)(O)=O; CCC\C=C/C(=O)SCCNC(=O)C
    CNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CCC
    C=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)O)O; CCC/C=C\C(=O)SCCNC(=O)CCNC(=O)[
    C@@H](C(C)(C)COP(=O)(O)O)O    		 S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hex-2-enethioate
    20972 GC6 1 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c27-1
    9-5-4-14-31(16-19)24(33)2
    1-17-32(23-9-13-29-25(28)
    30-23)22-15-18(6-7-20(21)
    22)8-12-26(34)10-2-1-3-11
    -26/h6-7,9,13,15,17,19,34
    H,1-5,10-11,14,16,27H2,(H
    2,28,29,30)/t19-/m1/s1;
    DADSGHOHYQROCR-LJQANCHMSA-N    		 N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4
    cc(ccc24)C#CC5(O)CCCCC5; c1cc2c(cc1C#CC3
    (CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5cc
    nc(n5)N; c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C
    (=O)N4CCCC(C4)N)c5ccnc(n5)N; N[CH]1CCCN(
    C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC
    5(O)CCCCC5    		 [(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone
    20973 GC7
    DB03639
    ZINC000019331254    		 6 C8 H22 N4 InChI=1S/C8H22N4/c9-6-4-2
    -1-3-5-7-12-8(10)11/h8,12
    H,1-7,9-11H2;
    SKGAVCHIFDRDTK-UHFFFAOYSA-N    		 NC(N)NCCCCCCCN; C(CCCN)CCCNC(N)N; NCCCCC
    CCNC(N)N    		 1-GUANIDINIUM-7-AMINOHEPTANE
    20974 GC8
    CHEMBL1459580
    ZINC000004991007    		 2 C20 H22 Cl2 N2 O2 InChI=1S/C20H22Cl2N2O2/c2
    1-16-6-9-19(18(22)12-16)2
    6-14-20(25)23-17-7-4-15(5
    -8-17)13-24-10-2-1-3-11-2
    4/h4-9,12H,1-3,10-11,13-1
    4H2,(H,23,25);
    KHNVQJDWUHRVDK-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCCCC2)NC(=O)COc3ccc(cc3Cl)C
    l; Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c
    (Cl)c1; Clc3ccc(OCC(=O)Nc1ccc(cc1)CN2CCC
    CC2)c(Cl)c3    		 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide
    20975 GC9 4 C11 H17 N O9 InChI=1S/C11H17NO9/c13-2-
    5(16)9(18)10-8(12-7(17)3-
    14)4(15)1-6(21-10)11(19)2
    0/h1,4-5,8-10,13-16,18H,2
    -3H2,(H,12,17)(H,19,20)/t
    4-,5+,8+,9-,10+/m0/s1;
    FDONZIZJWIPGCO-CYVDNQRASA-N    		 C1=C(O[C@H]([C@@H]([C@H]1O)NC(=O)CO)[C@H
    ]([C@@H](CO)O)O)C(=O)O; OC[CH](O)[CH](O)
    [CH]1OC(=C[CH](O)[CH]1NC(=O)CO)C(O)=O; O
    C[C@@H](O)[C@H](O)[C@@H]1OC(=C[C@H](O)[C
    @H]1NC(=O)CO)C(O)=O; C1(C=C(C(O)=O)OC(C1
    NC(CO)=O)C(C(O)CO)O)O; C1=C(OC(C(C1O)NC(
    =O)CO)C(C(CO)O)O)C(=O)O    		 2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-L-altro-non-2-enonic acid
    20976 GCA
    CHEMBL319139
    DB07820
    ZINC000002008220    		 1 C19 H26 N2 O3 InChI=1S/C19H26N2O3/c1-6-
    24-11-21-16(10-15-8-13(4)
    7-14(5)9-15)17(12(2)3)18(
    22)20-19(21)23/h7-9,12H,6
    ,10-11H2,1-5H3,(H,20,22,2
    3);
    NVGVZWUORYLPAL-UHFFFAOYSA-N    		 O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)
    C(C)C; CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc
    (cc(c2)C)C; CCOCN1C(=O)NC(=O)C(=C1Cc2cc(
    C)cc(C)c2)C(C)C    		 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL;
    GCA-186
    20977 GCB
    CHEMBL4589322    		 6 C6 H8 O7 InChI=1S/C6H8O7/c7-1-2(8)
    4(5(10)11)13-6(12)3(1)9/h
    1-4,7-9H,(H,10,11)/t1-,2-
    ,3+,4-/m0/s1;
    YLKFQNUGXOLRNI-QDQPNEQZSA-N    		 [C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O
    )O)O)O; O=C1OC(C(=O)O)C(O)C(O)C1O; C1(C(
    C(OC(=O)C1O)C(=O)O)O)O; O[CH]1[CH](O)[CH
    ](OC(=O)[CH]1O)C(O)=O; O[C@H]1[C@H](O)[C
    @H](OC(=O)[C@@H]1O)C(O)=O    		 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-oxane-2-carboxylic acid;
    D-GLUCARO-1,5-LACTONE
    20978 GCC 1 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-18
    -16-31(14-13-28-18)24(33)
    21-17-32(23-8-12-29-25(27
    )30-23)22-15-19(5-6-20(21
    )22)7-11-26(34)9-3-2-4-10
    -26/h5-6,8,12,15,17-18,28
    ,34H,2-4,9-10,13-14,16H2,
    1H3,(H2,27,29,30)/t18-/m0
    /s1;
    SYJOLNGRHPSSMR-SFHVURJKSA-N    		 C[C@H]1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC
    4(CCCCC4)O)c5ccnc(n5)N; C[C@H]1CN(CCN1)C
    (=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)
    CCCCC5; C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N
    )n3)c4cc(ccc24)C#CC5(O)CCCCC5; CC1CN(CCN
    1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5
    ccnc(n5)N    		 [1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
    20979 GCD
    DB02305    		 48 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    +,6+/m0/s1;
    IAKKJSVSFCTLRY-YKKSOZKNSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; O[C@@H]1OC(=C[
    C@H](O)[C@H]1O)C(O)=O; O[CH]1OC(=C[CH](O
    )[CH]1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H]
    1O)O)O)C(=O)O; O=C(O)C=1OC(O)C(O)C(O)C=1    		 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid;
    4,5-DEHYDRO-D-GLUCURONIC ACID;
    4-deoxy-alpha-L-threo-hex-4-enuronic acid;
    4-deoxy-L-threo-hex-4-enuronic acid;
    4-deoxy-threo-hex-4-enuronic acid
    20980 GCE
    CHEMBL2347655
    DB06040
    ZINC000043204022    		 5 C20 H22 F2 N4 O2 S InChI=1S/C20H22F2N4O2S/c1
    -25(28-2)19(27)26-20(11-6
    -12-23,14-7-4-3-5-8-14)29
    -18(24-26)16-13-15(21)9-1
    0-17(16)22/h3-5,7-10,13H,
    6,11-12,23H2,1-2H3/t20-/m
    0/s1;
    LLXISKGBWFTGEI-FQEVSTJZSA-N    		 CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3c
    c(F)ccc3F; CN(C(=O)N1C(SC(=N1)c2cc(ccc2F
    )F)(CCCN)c3ccccc3)OC; CN(C(=O)N1[C@](SC(
    =N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC; CON(
    C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(
    F)ccc3F    		 (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
    20981 GCF 5 C27 H25 F3 N4 O3 InChI=1S/C27H25F3N4O3/c1-
    14(2)26(21(13-31)24(32)37
    -25-23(26)15(3)33-34-25)1
    9-10-18(11-20(12-19)27(28
    ,29)30)17-6-4-5-16(9-17)7
    -8-22(35)36/h4-6,9-12,14H
    ,7-8,32H2,1-3H3,(H,33,34)
    (H,35,36)/t26-/m0/s1;
    ULXPNGMLUPLOIA-SANMLTNESA-N    		 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F
    )F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N; CC(C)
    [C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=
    O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(
    n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)
    c4cccc(c4)CCC(=O)O)C(C)C)C#N)N; CC(C)[C]
    1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3
    )C(=C(N)Oc4n[nH]c(C)c14)C#N    		 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
    20982 GCG
    DB03470
    ZINC000008217540    		 15 C27 H49 N9 O10 S2 InChI=1S/C27H49N9O10S2/c2
    8-16(26(43)44)4-6-20(37)3
    5-18(14-47)24(41)33-12-22
    (39)31-10-2-1-8-30-9-3-11
    -32-23(40)13-34-25(42)19(
    15-48)36-21(38)7-5-17(29)
    27(45)46/h16-19,30,47-48H
    ,1-15,28-29H2,(H,31,39)(H
    ,32,40)(H,33,41)(H,34,42)
    (H,35,37)(H,36,38)(H,43,4
    4)(H,45,46)/t16-,17-,18-,
    19-/m0/s1;
    PHDOXVGRXXAYEB-VJANTYMQSA-N    		 C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N
    )CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O
    )N; C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C
    @@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS
    )NC(=O)CC[C@@H](C(=O)O)N; N[CH](CCC(=O)N
    [CH](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=
    O)[CH](CS)NC(=O)CC[CH](N)C(O)=O)C(O)=O;
    O=C(NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O
    )CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS
    ; N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)
    NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[
    C@H](N)C(O)=O)C(O)=O    		 BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE;
    TRYPANOTHIONE
    20983 GCH
    CHEMBL411070
    ZINC000008143774    		 23 C26 H43 N O6 InChI=1S/C26H43NO6/c1-14(
    4-7-22(31)27-13-23(32)33)
    17-5-6-18-24-19(12-21(30)
    26(17,18)3)25(2)9-8-16(28
    )10-15(25)11-20(24)29/h14
    -21,24,28-30H,4-13H2,1-3H
    3,(H,27,31)(H,32,33)/t14-
    ,15+,16-,17-,18+,19+,20-,
    21+,24+,25+,26-/m1/s1;
    RFDAIACWWDREDC-FRVQLJSFSA-N    		 C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@
    @H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[
    C@H]3C[C@H](O)[C@]12C; O=C(O)CNC(=O)CCC(
    C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
    ; C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]
    3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH
    ](O)[C]12C; C[C@H](CCC(=O)NCC(=O)O)[C@H]
    1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@
    H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C; C
    C(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C
    3(CCC(C4)O)C)O)O)C    		 GLYCOCHOLIC ACID;
    N-CHOLYLGLYCINE
    20984 GCI
    CHEMBL5186985    		 1 C34 H38 N6 O9 S2 InChI=1S/C34H38N6O9S2/c1-
    48-25-8-12-27(13-9-25)51(
    46,47)40(23-33(36)42)31-1
    5-14-30(28-4-2-3-5-29(28)
    31)39(22-32(35)41)50(44,4
    5)26-10-6-24(7-11-26)37-3
    4(43)16-17-38-18-20-49-21
    -19-38/h2-15H,16-23H2,1H3
    ,(H2,35,41)(H2,36,42)(H,3
    7,43);
    LPZLKTRPPNJXSS-UHFFFAOYSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N
    (CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOC
    C4)cc3)c5ccccc25; COc1ccc(cc1)S(=O)(=O)N
    (CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)
    (=O)c4ccc(cc4)NC(=O)CCN5CCOCC5    		 N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
    20985 GCK 0 C18 H24 N6 O9 P InChI=1S/C18H23N6O9P/c19-
    17(20)21-4-5-30-10-2-1-3-
    11-15(10)22-16-12(32-11)7
    -24(18(26)23-16)14-6-9(25
    )13(33-14)8-31-34(27,28)2
    9/h1-3,7,9,13-14,25H,4-6,
    8H2,(H4,19,20,21)(H,22,23
    ,26)(H2,27,28,29)/p+1/t9-
    ,13+,14+/m0/s1;
    GCBWWBGDWVGEAS-CUOATXAZSA-O    		 NC(=[NH2+])NCCOc1cccc2OC3=CN([CH]4C[CH](
    O)[CH](CO[P](O)(O)=O)O4)C(=O)N=C3Nc12; O
    =C3N=C2C(Oc1cccc(OCCNC(=[NH2+])\N)c1N2)=
    CN3C4OC(C(O)C4)COP(=O)(O)O; c1cc2c(c(c1)
    OCCNC(=[NH2+])N)NC3=NC(=O)N(C=C3O2)[C@H]
    4C[C@@H]([C@H](O4)COP(=O)(O)O)O; c1cc2c(
    c(c1)OCCNC(=[NH2+])N)NC3=NC(=O)N(C=C3O2)
    C4CC(C(O4)COP(=O)(O)O)O; NC(=[NH2+])NCCO
    c1cccc2OC3=CN([C@H]4C[C@H](O)[C@@H](CO[P
    ](O)(O)=O)O4)C(=O)N=C3Nc12    		 PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOOXAZIN-2-ONE]-5'-ESTER
    20986 GCL 0 C14 H29 N O2 InChI=1/C14H29NO2/c1-10(2
    )8-13(16)14(17)12(15)9-11
    -6-4-3-5-7-11/h10-14,16-1
    7H,3-9,15H2,1-2H3/t12-,13
    -,14+/m0/s1;
    KGYZGGUJJIVOQX-MELADBBJBU    		 CC(C)CC(C(C(CC1CCCCC1)N)O)O; CC(C)C[CH](
    O)[CH](O)[CH](N)CC1CCCCC1; CC(C)C[C@H](O
    )[C@H](O)[C@@H](N)CC1CCCCC1; OC(CC(C)C)C
    (O)C(N)CC1CCCCC1; CC(C)C[C@@H]([C@@H]([C
    @H](CC1CCCCC1)N)O)O    		 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE
    20987 GCM 0 C3 H7 N O InChI=1/C3H7NO/c1-3(5)2-4
    /h2,4H2,1H3;
    BCDGQXUMWHRQCB-UHFFFAOYAB    		 O=C(C)CN; CC(=O)CN GLYCYLMETHYLENE GROUP
    20988 GCN
    DB02700    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c7-3-1-
    4(9)5(2-8)11-6(3)10/h3-6,
    8-10H,1-2,7H2/t3-,4+,5-,6
    +/m1/s1;
    SNDZDGQLFKEBLF-MOJAZDJTSA-N    		 C1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)N; N[
    CH]1C[CH](O)[CH](CO)O[CH]1O; N[C@@H]1C[C
    @H](O)[C@@H](CO)O[C@@H]1O; C1C(C(OC(C1O)
    CO)O)N; OC1C(OC(O)C(N)C1)CO    		 2-amino-2,3-dideoxy-alpha-D-glucoyranose;
    3-DEOXY-D-GLUCOSAMINE;
    3-deoxy-alpha-D-glucosamine
    20989 GCO
    CHEMBL464345
    DB13180
    ZINC000001531008    		 36 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3-,4+,5-/m1/s1;
    RGHNJXZEOKUKBD-SQOUGZDYSA-N    		 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)
    O)O; C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[CH](
    O)[CH](O)[CH](O)[CH](O)C(O)=O; OC[C@@H](
    O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O; O=C(
    O)C(O)C(O)C(O)C(O)CO    		 D-gluconic acid;
    GLUCONIC ACID
    20990 GCP
    DB03725
    ZINC000008220535    		 0 C11 H18 N5 O13 P3 InChI=1S/C11H18N5O13P3/c1
    2-11-14-8-5(9(19)15-11)13
    -2-16(8)10-7(18)6(17)4(28
    -10)1-27-32(25,26)29-31(2
    3,24)3-30(20,21)22/h2,4,6
    -7,10,17-18H,1,3H2,(H,23,
    24)(H,25,26)(H2,20,21,22)
    (H3,12,14,15,19)/t4-,6-,7
    -,10-/m1/s1;
    PHBDHXOBFUBCJD-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N
    =C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)COP(=O)(
    O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N; N
    C1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(
    =O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[
    P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@
    @H](O)[C@H]3O; O=P(O)(O)CP(=O)(O)OP(=O)(
    O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O    		 PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
    20991 GCQ 1 C9 H13 F2 N3 O10 P2 InChI=1S/C9H13F2N3O10P2/c
    10-9(11)6(15)4(3-22-26(20
    ,21)24-25(17,18)19)23-7(9
    )14-2-1-5(12)13-8(14)16/h
    1-2,4,6-7,15H,3H2,(H,20,2
    1)(H2,12,13,16)(H2,17,18,
    19)/t4-,6-,7-/m1/s1;
    FRQISCZGNNXEMD-QPPQHZFASA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)(F)F; NC1=NC(=O)N(C=C1)[C@@H]
    2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H
    ](O)C2(F)F; O=P(O)(O)OP(=O)(O)OCC2OC(N1C
    (=O)N=C(N)C=C1)C(F)(F)C2O; C1=CN(C(=O)N=
    C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@](=O)(O
    )OP(=O)(O)O)O)(F)F; NC1=NC(=O)N(C=C1)[CH
    ]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)
    C2(F)F    		 GEMCITABINE DIPHOSPHATE;
    ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN DIPHOSPHATE
    20992 GCR 1 C28 H44 Ga N9 O13 InChI=1S/C28H44N9O13.Ga/c
    1-16(39)35(48)10-4-7-19-2
    5(44)29-14-24(43)32-22(15
    -38)26(45)30-13-23(42)31-
    20(8-5-11-36(49)17(2)40)2
    7(46)34-21(28(47)33-19)9-
    6-12-37(50)18(3)41;/h19-2
    2,38H,4-15H2,1-3H3,(H,29,
    44)(H,30,45)(H,31,42)(H,3
    2,43)(H,33,47)(H,34,46);/
    q-3;+3/t19-,20-,21-,22?;/
    m0./s1;
    BEDMDXBTNSVNGS-GSJIPYROSA-N    		 CC1=O[Ga]2345O=C(N(O2)CCCC6C(=O)NCC(=O)N
    C(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4
    )C(=O5)C)C(=O)N6)CO)C; CC1=O[Ga]2345O=C(
    N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@H](C(=O)NC
    C(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O
    4)C(=O5)C)C(=O)N6)CO)C; CC1=O|[Ga]2|345|
    O=C(C)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@]
    (O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(
    =O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5; CC1=
    O|[Ga]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH]
    (CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4
    )NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5    		 GALLICHROME
    20993 GCS
    CHEMBL234432
    ZINC000003860468    		 84 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4-,
    5-,6-/m1/s1;
    MSWZFWKMSRAUBD-QZABAPFNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    N)O)O)O; N[CH]1[CH](O)O[CH](CO)[CH](O)[C
    H]1O; C(C1C(C(C(C(O1)O)N)O)O)O; N[C@H]1[
    C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O; OC1C
    (O)C(OC(O)C1N)CO    		 2-amino-2-deoxy-beta-D-glucopyranose;
    beta-D-glucosamine;
    2-amino-2-deoxy-beta-D-glucose;
    2-amino-2-deoxy-D-glucose;
    2-amino-2-deoxy-glucose;
    D-GLUCOSAMINE
    20994 GCT
    DB02227    		 3 C6 H10 O5 InChI=1S/C6H10O5/c7-3-1-5
    (6(9)10)11-2-4(3)8/h3-5,7
    -8H,1-2H2,(H,9,10)/t3-,4-
    ,5-/m0/s1;
    YRPRHLNMFWDGSL-YUPRTTJUSA-N    		 C1[C@@H]([C@H](CO[C@@H]1C(=O)O)O)O; O[C@
    H]1CO[C@@H](C[C@@H]1O)C(O)=O; C1C(C(COC1
    C(=O)O)O)O; O[CH]1CO[CH](C[CH]1O)C(O)=O;
    O=C(O)C1OCC(O)C(O)C1    		 2,6-anhydro-3-deoxy-L-xylo-hexonic acid;
    4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID
    20995 GCU
    ZINC000004213449    		 42 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3+,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-WAXACMCWSA-N    		 [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)
    C(=O)O)O)O; O[C@H]1O[C@@H]([C@@H](O)[C@H
    ](O)[C@H]1O)C(O)=O; C1(C(C(OC(C1O)O)C(=O
    )O)O)O; O[CH]1O[CH]([CH](O)[CH](O)[CH]1O
    )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 alpha-D-glucopyranuronic acid;
    alpha-D-glucuronic acid;
    D-glucuronic acid;
    glucuronic acid
    20996 GCV
    CHEMBL187785
    DB04303    		 26 C7 H12 O7 InChI=1S/C7H12O7/c1-13-4-
    2(8)3(9)7(12)14-5(4)6(10)
    11/h2-5,7-9,12H,1H3,(H,10
    ,11)/t2-,3-,4+,5+,7+/m1/s
    1;
    WGLLPAPKWFDHHV-NRGGUMNKSA-N    		 COC1C(C(C(OC1C(=O)O)O)O)O; CO[C@H]1[C@@H
    ]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O; CO[C
    H]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O; CO
    [C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1
    C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1OC    		 4-O-methyl-alpha-D-glucopyranuronic acid;
    4-O-METHYL-ALPHA-D-GLUCURONIC ACID;
    4-O-methyl-D-glucuronic acid;
    4-O-methyl-glucuronic acid
    20997 GCW
    DB02722    		 1 C7 H12 O7 InChI=1S/C7H12O7/c1-13-4-
    2(8)3(9)7(12)14-5(4)6(10)
    11/h2-5,7-9,12H,1H3,(H,10
    ,11)/t2-,3-,4+,5+,7-/m1/s
    1;
    WGLLPAPKWFDHHV-RLZVPWTLSA-N    		 CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O
    )O)O)O)O; COC1C(C(C(OC1C(=O)O)O)O)O; CO[
    CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O; O
    =C(O)C1OC(O)C(O)C(O)C1OC; CO[C@H]1[C@H](
    O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O    		 4-O-methyl-beta-D-glucopyranuronic acid;
    4-O-METHYL-BETA-D-GLUCURONIC ACID;
    4-O-methyl-D-glucuronic acid;
    4-O-methyl-glucuronic acid
    20998 GCY
    ZINC000085551900    		 6 C48 H93 N O8 InChI=1S/C48H93NO8/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-26-28-30-32-
    34-36-38-44(52)49-41(40-5
    6-48-47(55)46(54)45(53)43
    (39-50)57-48)42(51)37-35-
    33-31-29-27-25-16-14-12-1
    0-8-6-4-2/h35,37,41-43,45
    -48,50-51,53-55H,3-34,36,
    38-40H2,1-2H3,(H,49,52)/b
    37-35+/t41-,42+,43+,45-,4
    6-,47+,48+/m0/s1;
    POQRWMRXUOPCLD-HIIAJUEOSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C
    (C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O; CCC
    CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H
    ](O)/C=C/CCCCCCCCCCCCC; O=C(NC(COC1OC(C(
    O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCC
    CCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC
    CCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[C
    H](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC; CCC
    CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]
    1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C
    @@H](C=CCCCCCCCCCCCCC)O    		 N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide;
    beta-Galactosylceramide, Ceramide beta-D-galactoside
    20999 GCZ
    DB01120
    ZINC000012461841    		 2 C15 H21 N3 O3 S InChI=1S/C15H21N3O3S/c1-1
    1-5-7-14(8-6-11)22(20,21)
    17-15(19)16-18-9-12-3-2-4
    -13(12)10-18/h5-8,12-13H,
    2-4,9-10H2,1H3,(H2,16,17,
    19)/t12-,13+;
    BOVGTQGAOIONJV-BETUJISGSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2C[C@H]3CCC[
    C@H]3C2; O=C(NN2CC1CCCC1C2)NS(=O)(=O)c3c
    cc(cc3)C; Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2C
    C3CCCC3C2; Cc1ccc(cc1)[S](=O)(=O)NC(=O)N
    N2C[CH]3CCC[CH]3C2; Cc1ccc(cc1)[S](=O)(=
    O)NC(=O)NN2C[C@H]3CCC[C@H]3C2    		 N-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl]-4-methylbenzenesulfonamide;
    gliclazide
    21000 GD
    DB12091    		 0 Gd InChI=1S/Gd;
    UIWYJDYFSGRHKR-UHFFFAOYSA-N    		 [Gd] GADOLINIUM ATOM
    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