Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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 ";".

    • << < 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41801 WGP
    ZINC000003634729    		 2 C10 H14 N2 O InChI=1S/C10H14N2O/c1-12(
    2)10(13)8-11-9-6-4-3-5-7-
    9/h3-7,11H,8H2,1-2H3;
    MLCBUWNEWJFXJX-UHFFFAOYSA-N    		 N(CC(N(C)C)=O)c1ccccc1; CN(C)C(=O)CNc1cc
    ccc1    		 N,N-dimethyl-N~2~-phenylglycinamide
    41802 WGQ
    CHEMBL1531249
    ZINC000018254737    		 1 C11 H10 Cl N3 S InChI=1S/C11H10ClN3S/c1-2
    -6-15-10(13-14-11(15)16)8
    -4-3-5-9(12)7-8/h2-5,7H,1
    ,6H2,(H,14,16);
    WPVJPFLNVCGFQS-UHFFFAOYSA-N    		 Clc1cccc(c1)C2=NNC(=S)N2CC=C; C=CCN1C(=N
    NC1=S)c2cccc(c2)Cl; Clc1cccc(c1)C1=NNC(=
    S)N1CC=C    		 (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
    41803 WGR
    ZINC000168845608    		 1 C47 H75 N5 O8 InChI=1S/C47H75N5O8/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-20-31-41(5
    4)48-32-25-24-29-39(45(57
    )60-36(2)34-42(55)50-38-2
    8-23-26-33-49-43(38)56)51
    -46(58)47(3)35-59-44(52-4
    7)37-27-21-22-30-40(37)53
    /h20-22,27,30-31,36,38-39
    ,53H,4-19,23-26,28-29,32-
    35H2,1-3H3,(H,48,54)(H,49
    ,56)(H,50,55)(H,51,58)/b3
    1-20-/t36-,38+,39+,47+/m1
    /s1;
    JLBSVDZUWJLOCF-ZLKQSCCRSA-N    		 CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(
    C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3
    ccccc3O)C; CCCCCCCCCCCCCCCCC\C=C/C(=O)NC
    CCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O
    )C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O; O
    =C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C
    (=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1
    )c1ccccc1O; CCCCCCCCCCCCCCCCCC=CC(=O)NCC
    CC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(
    =O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O; CCCCCC
    CCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[
    C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@
    ]2(COC(=N2)c3ccccc3O)C    		 dideoxymycobactin-838;
    (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
    41804 WGS
    ZINC000082545061    		 1 C11 H15 F N2 O InChI=1S/C11H15FN2O/c12-1
    0-2-1-5-13-11(10)14-8-9-3
    -6-15-7-4-9/h1-2,5,9H,3-4
    ,6-8H2,(H,13,14);
    RDLLIXJKRKAZRZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCC2CCOCC2)F; Fc1cccnc1NCC2CC
    OCC2; N(c1c(F)cccn1)CC2CCOCC2    		 3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine
    41805 WGT
    CHEMBL1555771
    ZINC000000117483    		 1 C11 H11 N O2 S2 InChI=1S/C11H11NO2S2/c1-2
    -14-11(13)9-7(6-16-10(9)1
    2)8-4-3-5-15-8/h3-6H,2,12
    H2,1H3;
    AKFDBWIUWIWHRK-UHFFFAOYSA-N    		 CCOC(=O)c1c(csc1N)c2cccs2; CCOC(=O)c1c(N
    )scc1c2sccc2; CCOC(=O)c1c(csc1N)c2sccc2    		 ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
    41806 WGU 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2-/m0/s1;
    QTWROJFQZPJPGQ-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)F; CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
    ; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(F)cc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    cc(cc2)F    		 (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41807 WGV
    CHEMBL1907130
    ZINC000001240297    		 1 C14 H17 N InChI=1S/C14H17N/c1-3-8-1
    4(9-4-1)10-7-13-15-11-5-2
    -6-12-15/h1,3-4,8-9H,2,5-
    6,11-13H2;
    PJMAQEATSLLDCR-UHFFFAOYSA-N    		 c1ccccc1C#CCN2CCCCC2; c1ccc(cc1)C#CCN2CC
    CCC2; C1CCN(CC1)CC#Cc2ccccc2    		 1-(3-phenylprop-2-yn-1-yl)piperidine
    41808 WGW 1 C12 H9 Cl2 N3 O3 InChI=1S/C12H9Cl2N3O3/c13
    -6-1-2-9(8(14)3-6)16-10(1
    8)4-7-5-11(19)17-12(20)15
    -7/h1-3H,4-5H2,(H,16,18)(
    H,17,19,20);
    XZSIDAGQLQFSBS-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2
    ; Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)
    c1; O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)
    N1    		 N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide
    41809 WGX
    CHEMBL4282532
    ZINC000015734341    		 2 C25 H30 N4 O4 S InChI=1S/C25H30N4O4S/c1-2
    7-22-15-20(26-34(32,33)19
    -11-10-17-8-4-5-9-18(17)1
    4-19)21(29-12-6-3-7-13-29
    )16-23(22)28(2)25(31)24(2
    7)30/h10-11,14-16,26H,3-9
    ,12-13H2,1-2H3;
    CUHWZFQJNZKBNU-UHFFFAOYSA-N    		 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O
    )(=O)c4ccc5CCCCc5c4)cc12; CN1c2cc(c(cc2N
    (C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(
    c4)CCCC5    		 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
    41810 WGY
    CHEMBL278395
    ZINC000000381801    		 3 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-2-
    9(12)11-7-3-5-8(6-4-7)15(
    10,13)14/h3-6H,2H2,1H3,(H
    ,11,12)(H2,10,13,14);
    KEFCIQSZJXXOLO-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCC(=O)Nc1
    ccc(cc1)[S](N)(=O)=O; NS(c1ccc(cc1)NC(=O
    )CC)(=O)=O    		 N-(4-sulfamoylphenyl)propanamide
    41811 WGZ
    CHEMBL1615278
    ZINC000059716256    		 1 C27 H27 F3 N4 O3 S InChI=1S/C27H27F3N4O3S/c1
    -16(19-5-3-4-6-20(19)27(2
    8,29)30)36-23-14-24(38-25
    (23)26(31)35)34-15-32-21-
    8-7-18(13-22(21)34)37-17-
    9-11-33(2)12-10-17/h3-8,1
    3-17H,9-12H2,1-2H3,(H2,31
    ,35)/t16-/m1/s1;
    SWIVJTVGOIXUKC-MRXNPFEDSA-N    		 CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cn
    c4c3cc(cc4)OC5CCN(CC5)C; C[CH](Oc1cc(sc1
    C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccc
    cc5C(F)(F)F; FC(F)(F)c1ccccc1C(Oc5c(sc(n
    4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C;
    C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)
    n3cnc4c3cc(cc4)OC5CCN(CC5)C; C[C@@H](Oc1
    cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23
    )c5ccccc5C(F)(F)F    		 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
    41812 WH0 2 C17 H10 F2 I2 O3 InChI=1S/C17H10F2I2O3/c1-
    2-12-14(13-8(18)3-4-9(19)
    17(13)24-12)15(22)7-5-10(
    20)16(23)11(21)6-7/h3-6,2
    3H,2H2,1H3;
    FBPUWOHFAQANOC-UHFFFAOYSA-N    		 CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3)
    I)O)I; CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)
    c(O)c(I)c3    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone
    41813 WH1
    ZINC000000859193    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-17(
    12-10-14-9-5-6-11-16-14)1
    5(18)13-7-3-2-4-8-13/h2-9
    ,11H,10,12H2,1H3;
    ODNBJUNZVHSOQB-UHFFFAOYSA-N    		 CN(CCc1ccccn1)C(=O)c2ccccc2; n1c(cccc1)C
    CN(C(=O)c2ccccc2)C    		 N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
    41814 WH2
    CHEMBL2443262
    DB14881
    ZINC000096940334    		 1 C22 H30 N2 O2 S InChI=1S/C22H30N2O2S/c1-2
    5-18-7-15-27-19(18)16-23-
    13-10-21(20-6-2-5-12-24-2
    0)11-14-26-22(17-21)8-3-4
    -9-22/h2,5-7,12,15,23H,3-
    4,8-11,13-14,16-17H2,1H3/
    t21-/m1/s1;
    DMNOVGJWPASQDL-OAQYLSRUSA-N    		 COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn
    4; COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4c
    cccn4; COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1
    ccccn1; COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c
    4ccccn4; COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)
    C2)c4ccccn4    		 N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
    41815 WH3
    ZINC000000488125    		 1 C17 H17 N O4 InChI=1S/C17H17NO4/c19-15
    -14-13(16(20)21)12-6-8-17
    (14,22-12)10-18(15)9-7-11
    -4-2-1-3-5-11/h1-6,8,12-1
    4H,7,9-10H2,(H,20,21)/t12
    -,13-,14+,17-/m0/s1;
    MPBLVPMGVIUHFH-ZJOBFFGXSA-N    		 O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1;
    OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)
    C(=O)[C@@H]13)C=C2; c1ccc(cc1)CCN2CC34C=
    CC(O3)C(C4C2=O)C(=O)O; c1ccc(cc1)CCN2C[C
    @]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)
    O; OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C
    (=O)[CH]13)C=C2    		 (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
    41816 WH4
    ZINC000000331954    		 1 C8 H12 N2 InChI=1S/C8H12N2/c1-7(2)1
    0-8-4-3-5-9-6-8/h3-7,10H,
    1-2H3;
    KJSHRGNATIWUSZ-UHFFFAOYSA-N    		 CC(C)Nc1cccnc1; n1cc(ccc1)NC(C)C N-(propan-2-yl)pyridin-3-amine
    41817 WH6
    DB08731
    ZINC000016052515    		 2 C23 H17 N O6 InChI=1S/C23H17NO6/c25-20
    (26)12-16(10-14-6-3-5-13-
    4-1-2-7-17(13)14)24-21(27
    )18-9-8-15(23(29)30)11-19
    (18)22(24)28/h1-9,11,16H,
    10,12H2,(H,25,26)(H,29,30
    )/t16-/m1/s1;
    GPOKTQCDBPECSS-MRXNPFEDSA-N    		 c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4
    ccc(cc4C3=O)C(=O)O; OC(=O)C[CH](Cc1cccc2
    ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O; O=C
    (O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3c
    cccc3ccc4; c1ccc2c(c1)cccc2CC(CC(=O)O)N3
    C(=O)c4ccc(cc4C3=O)C(=O)O; OC(=O)C[C@@H]
    (Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(
    O)=O    		 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    41818 WH7
    ZINC000000576511    		 2 C10 H13 Cl2 N O InChI=1S/C10H13Cl2NO/c1-7
    (14)5-13-6-8-9(11)3-2-4-1
    0(8)12/h2-4,7,13-14H,5-6H
    2,1H3/t7-/m1/s1;
    BNJMFYUVZZATLR-SSDOTTSWSA-N    		 C[C@@H](O)CNCc1c(Cl)cccc1Cl; C[C@@H](CNC
    c1c(cccc1Cl)Cl)O; C[CH](O)CNCc1c(Cl)cccc
    1Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1(c(cccc1C
    l)Cl)CNCC(C)O    		 (2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    41819 WH8 1 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-16(3)15(2)17(18)19/h15-
    16H,4-14H2,1-3H3,(H,18,19
    )/t15-,16+/m1/s1;
    YKCSGXHNGYGGRC-CVEARBPZSA-N    		 CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC
    CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@
    @H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@@
    H](C)[C@@H](C)C(O)=O    		 (2S,3S)-3-dodecylsulfanyl-2-methyl-butanoic acid
    41820 WH9
    CHEMBL4452384    		 2 C19 H18 Cl3 N3 O InChI=1S/C19H18Cl3N3O/c20
    -13-3-1-12(2-4-13)11-24-7
    -5-14(6-8-24)25-18-10-16(
    22)15(21)9-17(18)23-19(25
    )26/h1-4,9-10,14H,5-8,11H
    2,(H,23,26);
    LAGUDYUGRSQDKS-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl
    )Cl)Cl; Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(
    Cl)c(Cl)cc34)cc1; Clc1cc2NC(=O)N(C3CCN(C
    c4ccc(Cl)cc4)CC3)c2cc1Cl    		 5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
    41821 WHA
    CHEMBL3104289
    ZINC000095920802    		 2 C19 H18 Cl N5 O2 S InChI=1S/C19H18ClN5O2S/c2
    0-13-7-11-9-27-8-10-3-1-4
    -12(15(10)11)16(13)17-23-
    18(22)25-19(24-17)28-6-2-
    5-14(21)26/h1,3-4,7H,2,5-
    6,8-9H2,(H2,21,26)(H2,22,
    23,24,25);
    VIGHQZSTZWNWFA-UHFFFAOYSA-N    		 O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)
    COC4)N; c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(
    nc(n4)SCCCC(=O)N)N; NC(=O)CCCSc1nc(N)nc(
    n1)c2c(Cl)cc3COCc4cccc2c34    		 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
    41822 WHB 1 C12 H13 N O3 S InChI=1S/C12H13NO3S/c14-1
    0(3-7-1-2-17-6-7)13-5-8-4
    -9(8)11(13)12(15)16/h1-2,
    6,8-9,11H,3-5H2,(H,15,16)
    /t8-,9+,11-/m1/s1;
    IEIVODVUCQZQDX-WCABBAIRSA-N    		 c1cscc1CC(=O)N2CC3CC3C2C(=O)O; OC(=O)[CH
    ]1[CH]2C[CH]2CN1C(=O)Cc3cscc3; OC(=O)[C@
    @H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3; O=C
    (Cc1ccsc1)N1CC2CC2C1C(=O)O; c1cscc1CC(=O
    )N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O    		 (1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
    41823 WHC 8 C3 H3 N3 O2 InChI=1S/C3H3N3O2/c7-2-4-
    1-5-3(8)6-2/h1H,(H2,4,5,6
    ,7,8);
    GEWRKGDRYZIFNP-UHFFFAOYSA-N    		 C1=NC(=O)NC(=O)N1; O=C1NC=NC(=O)N1 1~{H}-1,3,5-triazine-2,4-dione;
    5-azauracil
    41824 WHD
    ZINC000000812223    		 2 C15 H13 F N2 InChI=1S/C15H13FN2/c16-15
    -7-5-14(6-8-15)11-18-10-1
    3-3-1-12(9-17)2-4-13/h1-8
    ,18H,10-11H2;
    DLXXWXOFLPDGAD-UHFFFAOYSA-N    		 c1cc(ccc1CNCc2ccc(cc2)F)C#N; Fc1ccc(CNCc
    2ccc(cc2)C#N)cc1; N#Cc2ccc(CNCc1ccc(cc1)
    F)cc2    		 4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
    41825 WHE 2 C23 H21 Cl F N5 O S InChI=1S/C23H21ClFN5OS/c1
    -26-23(31)21-10-16(13-32-
    21)30-20-9-15(12-29-6-3-7
    -29)19(8-14(20)11-27-30)2
    8-22-17(24)4-2-5-18(22)25
    /h2,4-5,8-11,13,28H,3,6-7
    ,12H2,1H3,(H,26,31);
    AJPANELCEAKRHE-UHFFFAOYSA-N    		 Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)
    c2cc1CN1CCC1; CNC(=O)c1scc(c1)n2ncc3cc(N
    c4c(F)cccc4Cl)c(CN5CCC5)cc23; CNC(=O)c1c
    c(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5
    CCC5    		 (4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide
    41826 WHF
    CHEMBL1650287
    ZINC000066104201    		 4 C9 H9 N3 O S2 InChI=1S/C9H9N3OS2/c10-9-
    12-11-8(15-9)4-3-6(13)7-2
    -1-5-14-7/h1-2,5H,3-4H2,(
    H2,10,12);
    ODSWRTIXISBLTP-UHFFFAOYSA-N    		 O=C(c1sccc1)CCc2nnc(s2)N; c1cc(sc1)C(=O)
    CCc2nnc(s2)N; Nc1sc(CCC(=O)c2sccc2)nn1    		 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
    41827 WHG
    ZINC000019362177    		 1 C8 H13 N3 O InChI=1S/C8H13N3O/c1-6-12
    -10-8(1)7-11-4-2-9-3-5-11
    /h1,6,9H,2-5,7H2;
    VJMTXOUUYNPWLF-UHFFFAOYSA-N    		 N2CCN(Cc1ccon1)CC2; C1CN(CCN1)Cc2ccon2;
    c1conc1CN2CCNCC2    		 1-[(1,2-oxazol-3-yl)methyl]piperazine
    41828 WHH
    CHEMBL3359091    		 2 C26 H22 F N3 O6 InChI=1S/C26H22FN3O6/c1-3
    5-18-4-2-3-16(13-18)14-28
    -25(32)23-29-20-10-9-19(2
    7)22(21(20)24(31)30-23)36
    -12-11-15-5-7-17(8-6-15)2
    6(33)34/h2-10,13H,11-12,1
    4H2,1H3,(H,28,32)(H,33,34
    )(H,29,30,31);
    YNHGVYGMFAREOF-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2
    )OCCc4ccc(cc4)C(=O)O)F; O=C(O)c1ccc(cc1)
    CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(
    =O)c34; COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OC
    Cc4ccc(cc4)C(O)=O)c3C(=O)N2)c1    		 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
    41829 WHI 1 C12 H11 Cl N2 O S2 InChI=1S/C12H11ClN2OS2/c1
    3-9-3-1-8(2-4-9)6-18-7-10
    -5-11(16)15-12(17)14-10/h
    1-5H,6-7H2,(H2,14,15,16,1
    7);
    CGTVYNNKSPPIRD-UHFFFAOYSA-N    		 S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1; c1cc(c
    cc1CSCC2=CC(=O)NC(=S)N2)Cl; Clc1ccc(CSCC
    2=CC(=O)NC(=S)N2)cc1    		 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    41830 WHJ
    CHEMBL1094785
    DB15784
    ZINC000034853956    		 2 C21 H24 N2 O4 InChI=1S/C21H24N2O4/c1-13
    (11-14-3-5-15(27-2)6-4-14
    )22-12-19(25)16-7-9-18(24
    )21-17(16)8-10-20(26)23-2
    1/h3-10,13,19,22,24-25H,1
    1-12H2,1-2H3,(H,23,26)/t1
    3-,19+/m1/s1;
    IHOXNOQMRZISPV-YJYMSZOUSA-N    		 COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC
    (=O)C=Cc23)cc1; CC(Cc1ccc(cc1)OC)NCC(c2c
    cc(c3c2C=CC(=O)N3)O)O; C[C@H](Cc1ccc(cc1
    )OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O; C
    Oc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)
    C=Cc23)cc1    		 CARMOTEROL
    41831 WHK 2 C16 H18 B N2 O3 S InChI=1S/C16H18BN2O3S/c20
    -17(21)15-10-14(7-6-13(15
    )8-9-22-17)19-16(23)18-11
    -12-4-2-1-3-5-12/h1-7,10,
    20-21H,8-9,11H2,(H2,18,19
    ,23);
    KMRYUJCFQYONOL-UHFFFAOYSA-N    		 O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12;
    B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O    		 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
    41832 WHL
    ZINC000000075340    		 17 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-7(
    13)11-9-3-5-10(6-4-9)12-8
    (2)14/h3-6H,1-2H3,(H,11,1
    3)(H,12,14);
    KVEDKKLZCJBVNP-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)C; CC(=O)Nc1ccc(N
    C(C)=O)cc1; O=C(C)Nc1ccc(cc1)NC(C)=O    		 N,N'-(1,4-phenylene)diacetamide
    41833 WHM
    ZINC000071965017    		 2 C10 H12 F N O2 S InChI=1S/C10H12FNO2S/c11-
    10-4-1-3-9(7-10)8-12-5-2-
    6-15(12,13)14/h1,3-4,7H,2
    ,5-6,8H2;
    RVDJKNWVTKGWCE-UHFFFAOYSA-N    		 c2(CN1CCCS1(=O)=O)cccc(c2)F; c1cc(cc(c1)
    F)CN2CCCS2(=O)=O; Fc1cccc(CN2CCC[S]2(=O)
    =O)c1    		 2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
    41834 WHN 1 C17 H14 O3 InChI=1S/C17H14O3/c18-14-
    10-15(20-17(19)11-14)9-8-
    13-6-3-5-12-4-1-2-7-16(12
    )13/h1-7,10-11,18H,8-9H2;
    UGHZLTCNBUVNBE-UHFFFAOYSA-N    		 OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1; c1cc
    c2c(c1)cccc2CCC3=CC(=CC(=O)O3)O; OC1=CC(
    =O)OC(=C1)CCc2cccc3ccccc23    		 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one
    41835 WHO 1 C14 H13 F3 N6 O2 S InChI=1S/C14H13F3N6O2S/c1
    -3-26-6-10-20-21-11-8(4-5
    -9(23(10)11)14(15,16)17)1
    2(24)18-13-22-19-7(2)25-1
    3/h4-5H,3,6H2,1-2H3,(H,18
    ,22,24);
    HCPJQSRDQCYJQJ-UHFFFAOYSA-N    		 CCSCc1nnc2n1c(ccc2C(=O)Nc3nnc(o3)C)C(F)(
    F)F; CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)
    C(F)(F)F    		 3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    41836 WHP
    ZINC000048903099    		 2 C9 H12 Cl N O2 S InChI=1S/C9H12ClNO2S/c1-7
    (11-14(2,12)13)8-5-3-4-6-
    9(8)10/h3-7,11H,1-2H3/t7-
    /m1/s1;
    HMJIOKFBRSKMHO-SSDOTTSWSA-N    		 C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl; C[C@H]
    (c1ccccc1Cl)NS(=O)(=O)C; c1cccc(Cl)c1C(N
    S(=O)(C)=O)C; CC(c1ccccc1Cl)NS(=O)(=O)C;
    C[CH](N[S](C)(=O)=O)c1ccccc1Cl    		 N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
    41837 WHQ 3 C21 H18 Cl F N4 O2 S InChI=1S/C21H18ClFN4O2S/c
    1-24-21(28)19-8-14(11-30-
    19)27-18-7-13(10-29-2)17(
    6-12(18)9-25-27)26-20-15(
    22)4-3-5-16(20)23/h3-9,11
    ,26H,10H2,1-2H3,(H,24,28);
    XALTXWZZGJPUEJ-UHFFFAOYSA-N    		 CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)
    c(COC)cc23; CNC(=O)c1cc(cs1)n2c3cc(c(cc3
    cn2)Nc4c(cccc4Cl)F)COC; Fc1cccc(Cl)c1Nc1
    cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC    		 (4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
    41838 WHR 1 C18 H13 Cl2 N O2 InChI=1S/C18H13Cl2NO2/c1-
    10-17(18(22)23)14(8-11-4-
    2-3-5-15(11)20)13-9-12(19
    )6-7-16(13)21-10/h2-7,9H,
    8H2,1H3,(H,22,23);
    YPDFGCUONULOEN-UHFFFAOYSA-N    		 Cc1c(c(c2cc(ccc2n1)Cl)Cc3ccccc3Cl)C(=O)O
    ; Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O
    ; Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O    		 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
    41839 WHS
    ZINC000021013646    		 1 C9 H14 N2 O S InChI=1S/C9H14N2OS/c1-7-6
    -13-9(11-7)10-5-8-3-2-4-1
    2-8/h6,8H,2-5H2,1H3,(H,10
    ,11)/t8-/m1/s1;
    VWLMRMKWLYRBMA-MRVPVSSYSA-N    		 n1c(C)csc1NCC2CCCO2; Cc1csc(n1)NC[C@H]2C
    CCO2; Cc1csc(NC[CH]2CCCO2)n1; Cc1csc(n1)
    NCC2CCCO2; Cc1csc(NC[C@H]2CCCO2)n1    		 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
    41840 WHT 1 C3 H8 N O5 P InChI=1S/C3H8NO5P/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H2,7,8,9)/t2-/m0/
    s1;
    LBTABPSJONFLPO-REOHCLBHSA-N    		 C(C(C(=O)O)N)P(=O)(O)O; C([C@@H](C(=O)O)
    N)P(=O)(O)O; N[C@@H](C[P](O)(O)=O)C(O)=O
    ; N[CH](C[P](O)(O)=O)C(O)=O    		 (2~{R})-2-azanyl-3-phosphono-propanoic acid
    41841 WHU
    CHEMBL2180972
    ZINC000095574040    		 2 C18 H11 Br Cl2 F N5 O2 InChI=1S/C18H11BrCl2FN5O2
    /c19-12-2-1-9(7-25-17(28)
    14-16(21)27-18(24)26-14)1
    3(22)15(12)29-11-4-8(6-23
    )3-10(20)5-11/h1-5H,7H2,(
    H,25,28)(H3,24,26,27);
    IZRLYEGHBQTAFO-UHFFFAOYSA-N    		 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc
    3cc(cc(c3)Cl)C#N)Br; Nc1[nH]c(c(Cl)n1)C(
    =O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F;
    O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#
    N)cc(Cl)c2)c3F    		 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide
    41842 WHV
    ZINC000040518779    		 1 C8 H14 N2 S InChI=1S/C8H14N2S/c1-5(9-
    4)8-6(2)10-7(3)11-8/h5,9H
    ,1-4H3/t5-/m0/s1;
    YVLIGMQLZXNHQN-YFKPBYRVSA-N    		 Cc1c(sc(n1)C)[C@@H](C)NC; n1c(C)c(C(NC)C
    )sc1C; Cc1c(sc(n1)C)C(C)NC; CN[CH](C)c1s
    c(C)nc1C; CN[C@@H](C)c1sc(C)nc1C    		 (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
    41843 WHW
    CHEMBL3120607
    ZINC000013512454    		 2 C18 H28 O3 InChI=1S/C18H28O3/c1-2-3-
    7-11-16-15(13-14-17(16)19
    )10-8-5-4-6-9-12-18(20)21
    /h3,7,13-16H,2,4-6,8-12H2
    ,1H3,(H,20,21)/b7-3-/t15-
    ,16+/m0/s1;
    PMTMAFAPLCGXGK-TTXFDSJOSA-N    		 CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O; C
    C\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1
    =O; CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCC
    C(=O)O; CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O;
    O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC    		 9S,13R-12-OXOPHYTODIENOIC ACID
    41844 WHX
    CHEMBL333552
    ZINC000001841184    		 2 C5 H13 N O InChI=1S/C5H13NO/c6-4-2-1
    -3-5-7/h7H,1-6H2;
    LQGKDMHENBFVRC-UHFFFAOYSA-N    		 C(CCN)CCO; NCCCCCO 5-aminopentan-1-ol
    41845 WHY
    ZINC000000346211    		 2 C10 H12 N2 InChI=1S/C10H12N2/c1-12(2
    )8-10-5-3-9(7-11)4-6-10/h
    3-6H,8H2,1-2H3;
    QCSOEUMGZOKXPJ-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)C#N; N#Cc1ccc(CN(C)C)cc1 4-[(dimethylamino)methyl]benzonitrile
    41846 WHZ 1 C14 H15 Cl2 N O3 InChI=1S/C14H15Cl2NO3/c15
    -10-6-5-8(7-11(10)16)13(1
    8)17-12-4-2-1-3-9(12)14(1
    9)20/h5-7,9,12H,1-4H2,(H,
    17,18)(H,19,20)/t9-,12+/m
    1/s1;
    UNBOSHDTTWSTJX-SKDRFNHKSA-N    		 OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)
    c2; c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl
    ; OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl
    )c(Cl)c2; O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c
    (Cl)c1; c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2
    C(=O)O)Cl)Cl    		 (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
    41847 WI0 1 C20 H21 F3 N4 O4 InChI=1S/C20H21F3N4O4/c1-
    5-31-9-8-27-18(30)14-10(2
    )12(6-7-13(14)24-19(27)20
    (21,22)23)16(28)15-11(3)2
    5-26(4)17(15)29/h6-7,29H,
    5,8-9H2,1-4H3;
    YTKGFNXRPGYQGU-UHFFFAOYSA-N    		 CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=
    O)c3c(C)nn(C)c3O; CCOCCN1C(=O)c2c(c(ccc2
    N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
    41848 WI2
    CHEMBL1236707
    ZINC000058650189    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-24
    -13-4-2-3-12(9-13)14-10-1
    9-15(18)16(20-14)21-7-5-1
    1(6-8-21)17(22)23/h2-4,9-
    11H,5-8H2,1H3,(H2,18,19)(
    H,22,23);
    DXJSLXVHZRWEMR-UHFFFAOYSA-N    		 O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3;
    COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)
    =O; COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=
    O)O)N    		 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
    41849 WI4
    CHEMBL1520731
    ZINC000000089647    		 4 C13 H10 Cl N5 InChI=1S/C13H10ClN5/c14-1
    0-5-1-2-6-11(10)17-12-15-
    9-16-13(18-12)19-7-3-4-8-
    19/h1-9H,(H,15,16,17,18);
    OQHYTNFJMHVUCY-UHFFFAOYSA-N    		 Clc1ccccc1Nc2ncnc(n2)n3cccc3; c1ccc(c(c1
    )Nc2ncnc(n2)n3cccc3)Cl    		 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
    41850 WI5
    CHEMBL188
    DB13950
    ZINC000025783468    		 2 C27 H26 N2 O3 InChI=1S/C27H26N2O3/c1-18
    -25(27(30)22-9-4-7-19-6-2
    -3-8-21(19)22)23-10-5-11-
    24-26(23)29(18)20(17-32-2
    4)16-28-12-14-31-15-13-28
    /h2-11,20H,12-17H2,1H3/t2
    0-/m1/s1;
    HQVHOQAKMCMIIM-HXUWFJFHSA-N    		 Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5c
    ccc6c5cccc6; c2ccc1cccc(c1c2)C(=O)c3c(C)
    n5C(COc4cccc3c45)CN6CCOCC6; Cc1c(c2cccc3
    c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5c
    ccc6; Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cc
    cc5ccccc45)CN6CCOCC6; Cc1n2[C@@H](COc3cc
    cc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6    		 {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
    41851 WI6 2 C21 H31 N7 O14 P2 InChI=1S/C21H31N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-2,7-11,13-
    16,20-21,29-32H,3-6H2,(H2
    ,23,33)(H,34,35)(H,36,37)
    (H2,22,24,25)/t9-,10+,11?
    ,13+,14?,15+,16?,20+,21?/
    m0/s1;
    GFDCQHGWOHYWLP-XQYAFYQJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@
    H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C
    5)C(=O)N)O)O)O)O)N; NC(=O)[CH]1CN(CC=C1)
    [CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC
    (C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O;
    NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc
    5c(N)ncnc45)[C@@H](O)[C@H]2O    		 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide;
    [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    41852 WI8 1 C18 H16 Br N3 O4 InChI=1S/C18H16BrN3O4/c19
    -10-6-7-13(17-21-15(22-26
    -17)9-4-5-9)14(8-10)20-16
    (23)11-2-1-3-12(11)18(24)
    25/h6-9H,1-5H2,(H,20,23)(
    H,24,25);
    DVAOUWNHGPPGMZ-UHFFFAOYSA-N    		 c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc
    (no3)C4CC4; O=C(O)C=1CCCC=1C(=O)Nc1cc(Br
    )ccc1c1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=
    O)Nc2cc(Br)ccc2c3onc(n3)C4CC4    		 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41853 WI9 1 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-14
    -11-16(22(29)20-18(27)9-6
    -10-19(20)28)12-17-21(14)
    25(2)24(31)26(23(17)30)13
    -15-7-4-3-5-8-15/h3-5,7-8
    ,11-12,27H,6,9-10,13H2,1-
    2H3;
    CACPGXABOZPVTI-UHFFFAOYSA-N    		 Cc1cc(cc2c1N(C(=O)N(C2=O)Cc3ccccc3)C)C(=
    O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C(
    =O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O    		 1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
    41854 WIA 0 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(10)5(9)4(8)3(2-13)12-7
    /h3-10,13H,2H2,1H3/t3-,4+
    ,5+,6-,7-/m1/s1;
    XDEBRRDIMCXBPG-VOQCIKJUSA-N    		 COC1C(C(C(C(O1)CS)O)O)O; CO[C@H]1[C@@H](
    [C@H]([C@H]([C@H](O1)CS)O)O)O; CO[CH]1O[
    CH](CS)[CH](O)[CH](O)[CH]1O; C1(OC)C(O)C
    (O)C(O)C(O1)CS; CO[C@@H]1O[C@H](CS)[C@H]
    (O)[C@H](O)[C@H]1O    		 methyl 6-thio-beta-D-galactopyranoside;
    methyl 6-thio-beta-D-galactoside;
    methyl 6-thio-D-galactoside;
    methyl 6-thio-galactoside
    41855 WIB
    CHEMBL5178104
    ZINC000027475012    		 1 C13 H15 Br Cl2 N2 O4 S InChI=1S/C13H15BrCl2N2O4S
    /c14-13(15,16)23(21,22)10
    -6-7-11(12(8-10)18(19)20)
    17-9-4-2-1-3-5-9/h6-9,17H
    ,1-5H2;
    REBZZEDLLSTDTN-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[
    O-])NC2CCCCC2; [O-][N+](=O)c1cc(ccc1NC2C
    CCCC2)[S](=O)(=O)C(Cl)(Cl)Br; BrC(Cl)(Cl
    )S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-]
    )=O    		 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
    41856 WIC 1 C19 H21 Cl O4 InChI=1S/C19H21ClO4/c1-14
    -5-9-17(10-6-14)24-18(19(
    21)22)4-2-3-13-23-16-11-7
    -15(20)8-12-16/h5-12,18H,
    2-4,13H2,1H3,(H,21,22)/t1
    8-/m0/s1;
    LXVRBJBNRAMCCD-SFHVURJKSA-N    		 Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc
    1; Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O)
    O; Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)
    =O)cc1; Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc
    2)Cl)C(=O)O; Clc1ccc(OCCCCC(Oc2ccc(C)cc2
    )C(=O)O)cc1    		 (2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
    41857 WID 1 C20 H19 F N6 O2 InChI=1S/C20H19FN6O2/c21-
    17-9-14(18-5-7-24-25-18)1
    0-23-20(17)29-16-3-1-13(2
    -4-16)19-6-8-27(26-19)11-
    15(22)12-28/h1-10,15,28H,
    11-12,22H2,(H,24,25)/t15-
    /m0/s1;
    NQHGXSVGARINPB-HNNXBMFYSA-N    		 c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(c
    n3)c4ccn[nH]4)F; N[C@H](CO)Cn1ccc(n1)c2c
    cc(Oc3ncc(cc3F)c4[nH]ncc4)cc2; c1cc(ccc1
    c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)
    F; N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)
    c4[nH]ncc4)cc2    		 (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol
    41858 WIF 1 C12 H10 Cl2 N2 O3 S2 InChI=1S/C12H10Cl2N2O3S2/
    c1-6-4-10(8(14)5-7(6)13)2
    1(18,19)16-9-2-3-20-11(9)
    12(15)17/h2-5,16H,1H3,(H2
    ,15,17);
    KLOZYXVSLAOLHV-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N
    ; O=S(=O)(Nc1ccsc1C(N)=O)c1cc(C)c(Cl)cc1
    Cl; Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2
    C(N)=O    		 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide
    41859 WIG 1 C21 H18 F N5 O3 InChI=1S/C21H18FN5O3/c1-1
    1-15(19(28)18-12(2)24-26(
    3)20(18)29)8-9-16-17(11)2
    1(30)27(25-23-16)10-13-4-
    6-14(22)7-5-13/h4-9,29H,1
    0H2,1-3H3;
    LWXMALHRJURCMS-UHFFFAOYSA-N    		 Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)c
    c4)C(=O)c3c2C; Cc1c(ccc2c1C(=O)N(N=N2)Cc
    3ccc(cc3)F)C(=O)c4c(nn(c4O)C)C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
    41860 WIH
    CHEMBL43186
    ZINC000012360023    		 3 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-7-
    4-2-6(3-5-7)8-9-11-12-10-
    8/h2-5H,1H3,(H,9,10,11,12
    );
    KZGGHPBTKGLWQL-UHFFFAOYSA-N    		 COc1ccc(cc1)c2[nH]nnn2; COc1ccc(cc1)c1nn
    n[NH]1    		 5-(4-methoxyphenyl)-1H-tetrazole
    41861 WII 16 C21 H25 N3 O4 S InChI=1S/C21H25N3O4S/c1-2
    1(2,3)20-22-16(24-28-20)1
    5-13-7-4-5-10-14(13)29-18
    (15)23-17(25)11-8-6-9-12(
    11)19(26)27/h4-10H2,1-3H3
    ,(H,23,25)(H,26,27);
    ZXVOGITXGGTCJD-UHFFFAOYSA-N    		 CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C
    (CCC4)C(O)=O; CC(C)(C)c1nc(no1)c2c3c(sc2
    NC(=O)C4=C(CCC4)C(=O)O)CCCC3; O=C(O)C=1C
    CCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)
    C    		 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41862 WIJ
    CHEMBL4467914    		 2 C16 H11 N3 O4 S InChI=1S/C16H11N3O4S/c17-
    15(20)11-3-1-2-4-12(11)18
    -16(21)14-8-9-7-10(19(22)
    23)5-6-13(9)24-14/h1-8H,(
    H2,17,20)(H,18,21);
    BTTXJIMSRRTAQM-UHFFFAOYSA-N    		 NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+](
    [O-])=O; NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc
    2s1)[N+]([O-])=O; c1ccc(c(c1)C(=O)N)NC(=
    O)c2cc3cc(ccc3s2)[N+](=O)[O-]    		 N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
    41863 WIK
    CHEMBL1908064
    ZINC000002570854    		 2 C14 H12 N4 InChI=1S/C14H12N4/c1-10-6
    -8-11(9-7-10)12-4-2-3-5-1
    3(12)14-15-17-18-16-14/h2
    -9H,1H3,(H,15,16,17,18);
    VWOJMXKARYCRCC-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccccc2c3[nH]nnn3; Cc1ccc(cc
    1)c1ccccc1c1nnn[NH]1    		 (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
    41864 WIL 1 C19 H16 O4 InChI=1S/C19H16O4/c1-22-1
    4-5-3-4-13(10-14)18-16(19
    (20)21)9-7-12-6-8-15(23-2
    )11-17(12)18/h3-11H,1-2H3
    ,(H,20,21);
    JDSWYBFVGFQACV-UHFFFAOYSA-N    		 COc1cccc(c1)c2c(ccc3c2cc(cc3)OC)C(=O)O;
    COc1cc(ccc1)c1c2cc(OC)ccc2ccc1C(=O)O; CO
    c1cccc(c1)c2c(ccc3ccc(OC)cc23)C(O)=O    		 (1M)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid
    41865 WIN
    CHEMBL509895
    ZINC000030726685    		 0 C28 H36 O11 InChI=1S/C28H36O11/c1-11(
    2)12(3)7-17(30)39-20-22-2
    7-10-37-28(22,25(35)36-6)
    23(33)19(32)21(27)26(5)9-
    15(29)18(31)13(4)14(26)8-
    16(27)38-24(20)34/h7,11,1
    4,16,19-23,31-33H,8-10H2,
    1-6H3/b12-7+/t14-,16+,19+
    ,20+,21+,22+,23-,26-,27+,
    28-/m0/s1;
    IRQXZTBHNKVIRL-GOTQHHPNSA-N    		 COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=
    O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH
    ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C
    C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C
    (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C
    @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)
    C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O
    )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C
    (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O
    )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC
    1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@
    H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O
    3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)
    C)O    		 methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;
    Bruceantin;
    Picras-3-en-21-oic acid;
    (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
    41866 WIO 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)10-18(28-23(32)36-13
    -24(3,4)37-17-7-5-6-16(25
    )12-17)21(30)27-19(22(31)
    38(33,34)35)11-15-8-9-26-
    20(15)29/h5-7,12,14-15,18
    -19,22,31H,8-11,13H2,1-4H
    3,(H,26,29)(H,27,30)(H,28
    ,32)(H,33,34,35)/t15-,18-
    ,19-,22+/m0/s1;
    PKFJNVLUPJZVQH-SXTKRDDTSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    ccc(c2)F; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1c
    ccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(
    C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)
    OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O
    )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    c(c2)F    		 (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41867 WIP 2 C21 H16 O6 InChI=1S/C21H16O6/c22-17-
    9-15(8-16(10-17)20(23)24)
    14-6-7-18(21(25)26)19(11-
    14)27-12-13-4-2-1-3-5-13/
    h1-11,22H,12H2,(H,23,24)(
    H,25,26);
    FJNFFUWJFGQZFB-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3cc
    ccc3)c2; O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccc
    cc2)c(cc1)C(=O)O; c1ccc(cc1)COc2cc(ccc2C
    (=O)O)c3cc(cc(c3)O)C(=O)O    		 (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
    41868 WIQ 5 C26 H30 Cl N7 O3 InChI=1S/C26H30ClN7O3/c1-
    4-23(35)32-12-17(10-18(32
    )13-37-3)34-26(29-2)24(25
    (28)36)20(31-34)8-5-15-9-
    21-22(11-19(15)27)33(14-3
    0-21)16-6-7-16/h9,11,14,1
    6-18,29H,4,6-7,10,12-13H2
    ,1-3H3,(H2,28,36)/t17-,18
    +/m0/s1;
    ZYRPDGRQBLKEPY-ZWKOTPCHSA-N    		 CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(
    cc3Cl)n(cn4)C5CC5)C(=O)N)NC; CCC(=O)N1C[
    C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)
    c4cc3Cl)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C
    [C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(
    cn4)C5CC5)C(=O)N)NC; CCC(=O)N1CC(CC1COC)
    n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(
    N)=O; CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc
    3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC    		 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
    41869 WIR
    ZINC000169702570    		 2 C22 H26 N8 O InChI=1S/C22H26N8O/c1-22(
    2,3)16-10-17(29-30(16)4)2
    4-19-14-11-23-28-20(14)27
    -21(26-19)25-18-13-8-6-5-
    7-12(13)9-15(18)31/h5-8,1
    0-11,15,18,31H,9H2,1-4H3,
    (H3,23,24,25,26,27,28,29)
    /t15-,18+/m0/s1;
    OTFLFRAEUDDJKT-MAUKXSAKSA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4
    c5ccccc5CC4O; Cn1nc(Nc2nc(N[C@H]3[C@@H](
    O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C; C
    C(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@
    @H]4c5ccccc5C[C@@H]4O; Cn1nc(Nc2nc(N[CH]
    3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(
    C)C; CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc1
    2)NC1c2ccccc2CC1O    		 (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
    41870 WIU
    ZINC000169702579    		 8 C24 H32 N10 O2 InChI=1S/C24H32N10O2/c1-2
    4(2,3)18-12-19(33-34(18)4
    )29-20-16-13-27-32-21(16)
    31-22(30-20)28-17(15-8-6-
    5-7-9-15)14-36-23(35)26-1
    1-10-25/h5-9,12-13,17H,10
    -11,14,25H2,1-4H3,(H,26,3
    5)(H3,27,28,29,30,31,32,3
    3)/t17-/m0/s1;
    RUTNTFGYZLRUQX-KRWDZBQOSA-N    		 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(
    COC(=O)NCCN)c1ccccc1; CC(C)(C)c1cc(nn1C)
    Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4cccc
    c4; CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2
    )N[C@@H](COC(=O)NCCN)c4ccccc4; Cn1nc(Nc2
    nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc
    24)cc1C(C)(C)C; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)
    C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
    41871 WIV 1 C21 H22 N6 O InChI=1S/C21H22N6O/c1-12(
    2)27-20-17(10-22-27)16(9-
    19(24-20)13-4-5-13)21(28)
    23-15-6-7-18-14(8-15)11-2
    6(3)25-18/h6-13H,4-5H2,1-
    3H3,(H,23,28);
    OYSDMQAUXHHEFN-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn(n5)C; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4nn(C)cc4c3)C5CC5    		 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    41872 WIW 2 C26 H24 N2 O7 S InChI=1S/C26H24N2O7S/c1-3
    0-19-7-13(8-20(31-2)23(19
    )32-3)21-14-9-17-18(35-12
    -34-17)10-15(14)24(16-11-
    33-25(29)22(16)21)36-26-2
    7-5-4-6-28-26/h4-10,16,21
    -22,24H,11-12H2,1-3H3/t16
    -,21+,22-,24+/m0/s1;
    VJWQXPQIWVFAAY-JNTAVDMJSA-N    		 COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O
    )OC5)Sc6ncccn6)OCO4; COc1cc(cc(c1OC)OC)[
    C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O
    )OC5)Sc6ncccn6)OCO4; COc1cc(cc(OC)c1OC)[
    C@H]2[C@@H]3[C@H](COC3=O)[C@H](Sc4ncccn4
    )c5cc6OCOc6cc25; COc1cc(cc(OC)c1OC)[CH]2
    [CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCO
    c6cc25    		 (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
    41873 WIX 2 C23 H34 Cl N3 O9 S InChI=1S/C23H34ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,11,13-14,17-1
    8,21,30,32H,7-10,12H2,1-3
    H3,(H,25,28)(H,26,29)(H,2
    7,31)(H,33,34,35)/t14-,17
    -,18-,21-,23-/m0/s1;
    HSKHDUVNVQYLID-GRIKLCOCSA-N    		 Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(c2cccc(c2)Cl)O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=
    O)O)NC(=O)OC[C@@](C)(c2cccc(c2)Cl)O; CC(
    C)C[CH](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc
    (Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41874 WIY
    CHEMBL4438811
    ZINC000004290166    		 3 C4 H7 F3 O InChI=1S/C4H7F3O/c5-4(6,7
    )2-1-3-8/h8H,1-3H2;
    VKRFUGHXKNNIJO-UHFFFAOYSA-N    		 C(CC(F)(F)F)CO; FC(F)(F)CCCO; OCCCC(F)(F
    )F    		 4,4,4-trifluorobutan-1-ol
    41875 WIZ 1 C25 H23 Br N4 O5 InChI=1S/C25H23BrN4O5/c1-
    14(29-22(31)13-23(32)30-1
    8-8-5-15(6-9-18)24(27)28)
    16-7-10-21(20(26)12-16)35
    -19-4-2-3-17(11-19)25(33)
    34/h2-12,14H,13H2,1H3,(H3
    ,27,28)(H,29,31)(H,30,32)
    (H,33,34)/t14-/m0/s1;
    IZJDVOLJHMNMMC-AWEZNQCLSA-N    		 [H]/N=C(/c1ccc(cc1)NC(=O)CC(=O)N[C@@H](C
    )c2ccc(c(c2)Br)Oc3cccc(c3)C(=O)O)\N; C[C
    H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(O
    c3cccc(c3)C(O)=O)c(Br)c2; C[C@H](NC(=O)C
    C(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)
    C(O)=O)c(Br)c2; CC(c1ccc(c(c1)Br)Oc2cccc
    (c2)C(=O)O)NC(=O)CC(=O)Nc3ccc(cc3)C(=N)N    		 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
    41876 WJ0 2 C23 H32 Cl N3 O9 S InChI=1S/C23H32ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,8,11,13-14,17
    -18,21,30,32H,7,9-10,12H2
    ,1-3H3,(H,26,29)(H,27,31)
    (H,33,34,35)/t14-,17-,18-
    ,21+,23+/m0/s1;
    ZBIMUYMJHGTCAY-BNVIUNNUSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCC(C)(c2cccc(c2)Cl)O; CC(C)C[C
    H](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(=O)N[
    CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@@](C)(O)c1cccc(Cl
    )c1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](
    O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC(
    C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O
    )(=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CC=NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C
    @](C)(c2cccc(c2)Cl)O    		 (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
    41877 WJ1
    ZINC000001594385    		 2 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    0/s1;
    LIDRHDRWTSPELB-QMMMGPOBSA-N    		 c1ccc(cc1)CC(C(=O)O)Cl; c1ccc(cc1)C[C@@H
    ](C(=O)O)Cl; OC(=O)[CH](Cl)Cc1ccccc1; OC
    (=O)[C@@H](Cl)Cc1ccccc1    		 (S)-2-chloro-3-phenylpropanoic acid
    41878 WJ2
    ZINC000002507433    		 1 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    1/s1;
    LIDRHDRWTSPELB-MRVPVSSYSA-N    		 ClC(C(=O)O)Cc1ccccc1; c1ccc(cc1)CC(C(=O)
    O)Cl; c1ccc(cc1)C[C@H](C(=O)O)Cl; OC(=O)
    [CH](Cl)Cc1ccccc1; OC(=O)[C@H](Cl)Cc1ccc
    cc1    		 (2R)-2-chloro-3-phenylpropanoic acid
    41879 WJ3
    ZINC000075245321    		 1 C9 H4 Cl2 F6 O2 InChI=1S/C9H4Cl2F6O2/c10-
    4-1-3(2-5(11)6(4)18)7(19,
    8(12,13)14)9(15,16)17/h1-
    2,18-19H;
    GNDUHMGWXSDQOT-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F;
    c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F
    )O; Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(
    F)F    		 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
    41880 WJ4
    ZINC000020223865    		 3 C7 H10 Cl N3 O S InChI=1S/C7H10ClN3OS/c8-7
    -6(9-10-13-7)5-11-1-3-12-
    4-2-11/h1-5H2;
    PTFMLOCDFPJQDW-UHFFFAOYSA-N    		 C1COCCN1Cc2c(snn2)Cl; n1c(c(Cl)sn1)CN2CC
    OCC2; Clc1snnc1CN2CCOCC2    		 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine
    41881 WJ5 2 C21 H23 Cl2 N3 O3 S InChI=1S/C21H23Cl2N3O3S/c
    1-14-2-6-19(7-3-14)30(28,
    29)26-12-16-10-25(11-17(1
    6)13-26)21(27)24-9-15-4-5
    -18(22)8-20(15)23/h2-8,16
    -17H,9-13H2,1H3,(H,24,27)
    /t16-,17+;
    SCQXAOYLXUOAEA-CALCHBBNSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C
    2)C(=O)NCc4ccc(Cl)cc4Cl; Cc1ccc(cc1)S(=O
    )(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(
    cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H
    ]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl; C
    c1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NC
    c4ccc(cc4Cl)Cl    		 (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;
    1''-3'gc(etheno)ADPR
    41882 WJ6 2 C44 H51 N13 O7 InChI=1S/C44H51N13O7/c1-6
    -56-33(19-25(3)51-56)41(6
    0)49-43-48-32-24-30(40(46
    )59)38-29(21-27(5)64-38)3
    6(32)54(43)12-8-9-13-55-3
    7-31(47-44(55)50-42(61)34
    -20-26(4)52-57(34)7-2)22-
    28(39(45)58)23-35(37)63-1
    6-10-11-53-14-17-62-18-15
    -53/h8-9,19-24H,6-7,10-18
    H2,1-5H3,(H2,45,58)(H2,46
    ,59)(H,47,50,61)(H,48,49,
    60)/b9-8+;
    FFHNIZGXZIQOQX-CMDGGOBGSA-N    		 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C
    (=O)N)C)OCCCN8CCOCC8)C(=O)N; CCn1c(cc(n1
    )C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc(
    oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)O
    CCCN8CCOCC8)C(=O)N; CCn1nc(C)cc1C(=O)Nc2
    nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O
    )c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57
    )C(N)=O; CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC
    CCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)n
    n6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O;
    Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(
    C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)n
    c2cc(cc(OCCCN3CCOCC3)c21)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
    41883 WJ7
    CHEMBL4965702
    ZINC000019422048    		 5 C9 H9 Br F N O InChI=1S/C9H9BrFNO/c1-12(
    2)9(13)7-4-3-6(11)5-8(7)1
    0/h3-5H,1-2H3;
    CGUIJOTZYHWBSQ-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1Br)F; c1cc(cc(Br)c1C(
    N(C)C)=O)F; CN(C)C(=O)c1ccc(F)cc1Br    		 2-bromo-4-fluoro-N,N-dimethylbenzamide
    41884 WJ8 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-7
    -9-6-10(18)17-12(14-9)15-
    11(16-17)8-4-2-1-3-5-8/h1
    -6H,7H2,(H,14,15,16);
    WZIPDUUXDBOGQV-UHFFFAOYSA-N    		 ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3; c1ccc(c
    c1)c2nc3n(n2)C(=O)C=C(N3)CCl; O=C1C=C(Nc
    2nc(nn12)c1ccccc1)CCl    		 (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    41885 WJ9 3 C26 H34 F3 N5 O3 InChI=1S/C26H34F3N5O3/c1-
    17-3-4-21(31-25(36)34-6-5
    -19(15-34)14-26(27,28)29)
    13-22(17)20-11-23(30-18(2
    )16-35)32-24(12-20)33-7-9
    -37-10-8-33/h3-4,11-13,18
    -19,35H,5-10,14-16H2,1-2H
    3,(H,30,32)(H,31,36)/t18-
    ,19+/m1/s1;
    GZMYLSJUNSCMTD-MOPGFXCFSA-N    		 Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)C
    O)NC(=O)N4CC[C@H](C4)CC(F)(F)F; C[C@H](C
    O)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C
    @H](C4)CC(F)(F)F)ccc3C; C[CH](CO)Nc1cc(c
    c(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(
    F)(F)F)ccc3C; Cc1ccc(cc1c2cc(nc(c2)N3CCO
    CC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F    		 Exarafenib;
    (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
    41886 WJA
    ZINC000020257832    		 4 C6 H10 N2 O3 S InChI=1S/C6H10N2O3S/c1-5-
    3-6(8-11-5)4-12(9,10)7-2/
    h3,7H,4H2,1-2H3;
    SDSNLNFNGILSAL-UHFFFAOYSA-N    		 CN[S](=O)(=O)Cc1cc(C)on1; Cc1cc(no1)CS(=
    O)(=O)NC; n1c(CS(NC)(=O)=O)cc(o1)C    		 N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
    41887 WJB 2 C24 H37 N3 O10 S2 InChI=1S/C24H37N3O10S2/c1
    -15(2)12-18(21(29)26-19(2
    2(30)39(34,35)36)13-16-10
    -11-25-20(16)28)27-23(31)
    37-14-24(3,4)38(32,33)17-
    8-6-5-7-9-17/h5-9,15-16,1
    8-19,22,30H,10-14H2,1-4H3
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,34,35,36)/t16-,18-,
    19-,22+/m0/s1;
    ATVOVJHWVGHVRU-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2; CC(C
    )C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=
    O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O
    )(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2;
    CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc
    1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41888 WJC 1 C21 H19 N O3 InChI=1S/C21H19NO3/c1-15-
    10-11-20(19(12-15)21(23)2
    4)22-17-8-5-9-18(13-17)25
    -14-16-6-3-2-4-7-16/h2-13
    ,22H,14H2,1H3,(H,23,24);
    WDRAJWHANCQFDD-UHFFFAOYSA-N    		 Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O
    ; Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3cccc
    c3    		 5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
    41889 WJD
    ZINC000000047226    		 7 C9 H11 N O2 InChI=1S/C9H11NO2/c1-12-7
    -9(11)10-8-5-3-2-4-6-8/h2
    -6H,7H2,1H3,(H,10,11);
    LEQAQBFYCMENLP-UHFFFAOYSA-N    		 c1ccccc1NC(COC)=O; COCC(=O)Nc1ccccc1 2-methoxy-N-phenylacetamide
    41890 WJE 2 C19 H13 Br2 N O3 InChI=1S/C19H13Br2NO3/c20
    -13-8-15-16(17(21)18(13)2
    4)11-6-7-14(23)12(19(11)2
    5-15)9-22-10-4-2-1-3-5-10
    /h1-5,8-9,22,24H,6-7H2;
    PWVSFUXHEKWYBC-UHFFFAOYSA-N    		 Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c
    1Br; Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccc
    cc4)c2c1Br; c1ccc(cc1)NC=C2c3c(c4c(o3)cc
    (c(c4Br)O)Br)CCC2=O; c1ccc(cc1)N/C=C\2/c
    3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O    		 (4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
    41891 WJF 2 C24 H29 Cl N4 O5 InChI=1S/C24H29ClN4O5/c25
    -18-9-17(24-27-14-34-28-2
    4)10-19(11-18)26-7-5-15-1
    -3-16(4-2-15)6-8-29-12-21
    (31)23(33)22(32)20(29)13-
    30/h1-4,9-11,14,20-23,26,
    30-33H,5-8,12-13H2/t20-,2
    1+,22-,23-/m1/s1;
    IECIOXOWPHIYDY-KAOXLYBCSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC
    c2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2; c1cc
    (ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H
    ]([C@H]([C@@H]([C@H]4CO)O)O)O; OC[CH]1[C
    H](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl
    )cc(c3)c4nocn4)cc2; c1cc(ccc1CCNc2cc(cc(
    c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O; OCC
    1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)c
    c(c1)c1ncon1    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    41892 WJG 1 C14 H15 N O InChI=1S/C14H15NO/c1-16-1
    3-9-7-12(8-10-13)14(15)11
    -5-3-2-4-6-11/h2-10,14H,1
    5H2,1H3;
    MXDBCXKVTJDKNP-UHFFFAOYSA-N    		 COc1ccc(cc1)C(c2ccccc2)N; COc1ccc(cc1)[C
    H](N)c2ccccc2; COc1ccc(cc1)[C@@H](c2cccc
    c2)N; COc1ccc(cc1)[C@@H](N)c2ccccc2; c2(
    C(N)c1ccccc1)ccc(OC)cc2    		 (S)-1-(4-methoxyphenyl)-1-phenylmethanamine
    41893 WJH 2 C20 H21 N3 O5 S InChI=1S/C20H21N3O5S/c24-
    17(11-7-8-27-9-13(11)20(2
    5)26)22-19-15(12-3-1-2-4-
    14(12)29-19)18-21-16(23-2
    8-18)10-5-6-10/h10H,1-9H2
    ,(H,22,24)(H,25,26);
    SDROMBPMGRXOSJ-UHFFFAOYSA-N    		 C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c
    4nc(no4)C5CC5)C1; O=C(O)C=1COCCC=1C(=O)N
    c1sc2CCCCc2c1c1nc(no1)C1CC1; OC(=O)C1=C(
    CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    41894 WJI 2 C19 H23 Br N4 O InChI=1S/C19H23BrN4O/c1-1
    1(2)10-13-15(19(13,3)4)18
    (25)24-14-7-6-12(16(20)23
    -14)17-21-8-5-9-22-17/h5-
    9,11,13,15H,10H2,1-4H3,(H
    ,23,24,25)/t13-,15+/m0/s1;
    KQDXNUOVSJVMBP-DZGCQCFKSA-N    		 CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C
    1(C)C; CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(B
    r)n2)c3ncccn3)C1(C)C; CC(C)CC1C(C1(C)C)C
    (=O)Nc2ccc(c(n2)Br)c3ncccn3; CC(C)C[C@H]
    1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncc
    cn3; CC(C)C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2
    )c3ncccn3)C1(C)C    		 (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
    41895 WJJ
    ZINC000096487410    		 1 C10 H12 Br N O InChI=1S/C10H12BrNO/c1-7(
    10(12)13)6-8-2-4-9(11)5-3
    -8/h2-5,7H,6H2,1H3,(H2,12
    ,13)/t7-/m1/s1;
    VNVHVVCGGLSQIF-SSDOTTSWSA-N    		 C[C@@H](Cc1ccc(Br)cc1)C(N)=O; C[C@@H](Cc
    1ccc(cc1)Br)C(=O)N; C[CH](Cc1ccc(Br)cc1)
    C(N)=O; CC(Cc1ccc(cc1)Br)C(=O)N; c1cc(cc
    c1CC(C)C(N)=O)Br    		 (2R)-3-(4-bromophenyl)-2-methylpropanamide
    41896 WJK 2 C23 H22 N6 O InChI=1S/C23H22N6O/c1-2-1
    8-15-29(23-21(30-18)8-5-1
    3-24-23)14-16-9-11-17(12-
    10-16)19-6-3-4-7-20(19)22
    -25-27-28-26-22/h3-13,18H
    ,2,14-15H2,1H3,(H,25,26,2
    7,28)/t18-/m0/s1;
    FPJQYVJROWEOEU-SFHVURJKSA-N    		 CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c
    5[nH]nnn5; CCC1CN(Cc2ccc(cc2)c2ccccc2c2n
    nn[NH]2)c2ncccc2O1; CC[C@H]1CN(c2c(cccn2
    )O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; CC[CH
    ]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncc
    cc5O1; CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[
    nH]nnn4)c5ncccc5O1    		 (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
    41897 WJL
    ZINC000089894005    		 1 C20 H20 N6 O InChI=1S/C20H20N6O/c1-11(
    2)26-19-16(10-22-26)15(8-
    18(24-19)12-3-4-12)20(27)
    23-14-5-6-17-13(7-14)9-21
    -25-17/h5-12H,3-4H2,1-2H3
    ,(H,21,25)(H,23,27);
    PXRSIUNAVCSATM-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn[nH]5; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4[nH]ncc4c3)C5CC5    		 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    41898 WJM
    ZINC000035889362    		 1 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c12-1
    0(15)8-13-3-5-14(6-4-13)1
    1(16)9-2-1-7-17-9/h1-2,7H
    ,3-6,8H2,(H2,12,15);
    ZHALJTYSCWNFOY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)c2ccco2)CC(N)=O; c1cc(oc
    1)C(=O)N2CCN(CC2)CC(=O)N; NC(=O)CN1CCN(C
    C1)C(=O)c2occc2    		 2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
    41899 WJN 2 C14 H12 F3 N3 O3 S InChI=1S/C14H12F3N3O3S/c1
    5-14(16,17)9-1-3-10(4-2-9
    )19-13(21)20-11-5-7-12(8-
    6-11)24(18,22)23/h1-8H,(H
    2,18,22,23)(H2,19,20,21);
    PTTQRLLAHZHAEV-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)
    F)cc1; N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(cc
    2)C(F)(F)F)cc1; c1cc(ccc1C(F)(F)F)NC(=O)
    Nc2ccc(cc2)S(=O)(=O)N    		 4-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide
    41900 WJO 2 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    6-21-23(30)24(31)22(29)15
    -27(21)14-18-3-1-17(2-4-1
    8)13-25-19-5-7-20(8-6-19)
    26-9-11-32-12-10-26/h1-8,
    21-25,28-31H,9-16H2/t21-,
    22+,23-,24-/m1/s1;
    HPZPDVLNVNESAM-UEQSERJNSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc
    2ccc(CNc3ccc(cc3)N4CCOCC4)cc2; c1cc(ccc1
    CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)
    O; OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc
    (cc1)N1CCOCC1; c1cc(ccc1CNc2ccc(cc2)N3CC
    OCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)
    O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2c
    cc(CNc3ccc(cc3)N4CCOCC4)cc2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    41901 WJP 5 C26 H48 O7 P2 InChI=1S/C26H48O7P2/c1-22
    (2)12-8-13-23(3)14-9-15-2
    4(4)16-10-17-25(5)18-11-1
    9-26(6)20-21-32-35(29,30)
    33-34(27,28)31-7/h12,14,1
    6,18,26H,8-11,13,15,17,19
    -21H2,1-7H3,(H,27,28)(H,2
    9,30)/b23-14+,24-16+,25-1
    8-/t26-/m1/s1;
    GDOCHZBDTMOKKR-FEJNUDJDSA-N    		 C[C@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/
    CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P](
    O)(=O)O[P](O)(=O)OCC[CH](C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)C; CC(CC[C@H]=C(CC\C=
    C(/C)CC\C=C(\CC[C@H]=C(C)C)C)C)CCOP(=O)(
    O)OP(OC)(=O)O; CC(CCC=C(C)CCC=C(C)CCC=C(
    C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P
    ](O)(=O)O[P](O)(=O)OCC[C@H](C)CC/C=C(/C)
    CC\C=C(/C)CC\C=C(/C)CCC=C(C)C    		 methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate;
    dolichol-pp
    41902 WJQ 1 C12 H10 Br N O4 S InChI=1S/C12H10BrNO4S/c13
    -8-3-1-2-7(4-8)9-17-5-12(
    6-18-9)10(15)14-11(16)19-
    12/h1-4,9H,5-6H2,(H,14,15
    ,16)/t9-,12+;
    LCJOZZRUPQYHNU-WVSHTKLVSA-N    		 c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3;
    Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O;
    Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O; Brc
    1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O    		 (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
    41903 WJR 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-35-40
    -47-54-85(131)157-73(52-4
    5-39-34-30-24-17-10-2)59-
    88(134)163-103-91(117-83(
    129)58-72(51-43-37-27-20-
    13-5)158-86(132)55-70(123
    )49-42-36-26-19-12-4)106(
    154-66-80-94(137)102(162-
    87(133)56-69(122)48-41-22
    -15-7)90(108(160-80)171-1
    73(151,152)153)116-82(128
    )57-71(50-44-38-31-25-18-
    11-3)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    CKLRQXJUGMYJLR-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=
    O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H](
    O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCC
    C)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCC
    CC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@
    @]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)
    CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]
    6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)
    C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)
    =O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P]
    (O)(O)=O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)C
    C(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(
    O2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(
    C(C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(
    C(C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(
    C(C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCCCC)OC(=
    O)CCCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCC
    CCCC)OC(=O)CC(CCCCCCC)O; CCCCCCCCCCCC(=O
    )O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([
    C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(
    C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@]
    3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[
    C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O
    )O)O)NC(=O)C)C(=O)O)O[C@@]5(C[C@H]([C@H]
    ([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)
    OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(
    =O)(O)O)NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCC
    CCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H]
    (CCCCCCC)OC(=O)C[C@@H](CCCCCCC)O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH]
    (NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    41904 WJS 2 C24 H20 N O9 P InChI=1S/C24H50NO9P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(27)32-18-
    21(26)19-33-35(30,31)34-2
    0-22(25)24(28)29/h21-22,2
    6,35H,2-20H2,1,25H3,(H,28
    ,29)(H,30,31)/t21-,22+/m1
    /s1;
    JFEXCESBNOAOBB-YADHBBJMSA-N    		 [C][C][C][C][C][C][C][C][CH][CH][CH][CH]
    [CH][C][C][C][C]C(=O)OCC(CO[PH](=O)(O)OC
    C(C(=O)O)[NH3])O; [C][C][C][C][C][C][C][
    C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)O
    C[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3
    ])O; [C][C][C][C][C][C][C][C][CH][CH][CH
    ][CH][CH][C][C][C][C]C(=O)OC[CH](O)CO[PH
    ](O)(=O)OC[CH]([NH3])C(O)=O; [C][C][C][C
    ][C][C][C][C][CH][CH][CH][CH][CH][C][C][
    C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H
    ]([NH3])C(O)=O    		 (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid
    41905 WJT 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-3-2-8
    -27-28-21)9-19(11-20)26-1
    2-16-4-6-17(7-5-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    JBLOSSAOGRTETD-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1cc
    (NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3C
    O)cc2)cc(c1)c4cccnn4; CS(=O)(=O)c1cc(cc(
    c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([
    C@H]3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1
    cccnn1; C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    41906 WJU
    CHEMBL3889982    		 1 C22 H19 Cl N4 O2 InChI=1S/C22H19ClN4O2/c23
    -15-9-10-17-16(13-15)18(1
    4-7-3-1-4-8-14)19(21-25-2
    6-22(28)29-21)20(24-17)27
    -11-5-2-6-12-27/h1,3-4,7-
    10,13H,2,5-6,11-12H2,(H,2
    6,28);
    KKPOBHHCNGNCLR-UHFFFAOYSA-N    		 Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5c
    cccc5)c2c1; O=C1NN=C(O1)c1c(nc2ccc(Cl)cc
    2c1c1ccccc1)N1CCCCC1; c1ccc(cc1)c2c3cc(c
    cc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl    		 (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    41907 WJV
    CHEMBL4753474    		 1 C20 H26 N4 O2 S InChI=1S/C20H26N4O2S/c1-1
    5-17(6-5-16-7-10-21-11-8-
    16)27-19(23-15)24-18(25)2
    2-12-14-26-13-9-20(2,3)4/
    h7-8,10-11H,9,12-14H2,1-4
    H3,(H2,22,23,24,25);
    LLAXZOBGRHVCCF-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccn
    cc2; Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2
    ccncc2; Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#
    Cc2ccncc2    		 N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
    41908 WJW 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-36-40
    -47-54-85(131)157-73(52-4
    5-39-35-31-25-18-11-3)59-
    88(134)163-103-91(117-83(
    129)58-72(51-44-37-26-19-
    12-4)158-86(132)55-70(123
    )49-42-38-34-30-24-17-10-
    2)106(154-66-80-94(137)10
    2(162-87(133)56-69(122)48
    -41-22-15-7)90(108(160-80
    )171-173(151,152)153)116-
    82(128)57-71(50-43-27-20-
    13-5)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    YMSQNHIIBFGVEI-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O
    )(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@
    @H](CO)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[
    C@@H](CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](
    [C@H](O4)C(=O)O)O)O)NC(=O)C)C(=O)O)O[C@@
    ]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O
    )C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@
    H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCC
    CCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O
    )NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCC
    CCCCC)O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC
    (=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O
    2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C
    (C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(C
    (C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(C
    (C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCC)OC(=O)C
    CCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCCCCC
    C)OC(=O)CC(CCCCCCCCC)O; CCCCCCCCCCCC(=O)
    O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N
    C(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCC
    CCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[
    C@H](NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)[
    C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@
    H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C
    @@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H]
    (O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](
    O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)
    [C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[C
    H](NC(=O)C[CH](CCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    41909 WJX
    CHEMBL4298128
    DB15444    		 3 C26 H34 F3 N7 O4 S InChI=1S/C26H34F3N7O4S/c1
    -16-12-25(5,6)35(13-16)22
    -18(23(37)33-41(38,39)19-
    14-34(7)31-17(19)2)8-9-20
    (30-22)36-11-10-21(32-36)
    40-15-24(3,4)26(27,28)29/
    h8-11,14,16H,12-13,15H2,1
    -7H3,(H,33,37)/t16-/m0/s1;
    MVRHVFSOIWFBTE-INIZCTEOSA-N    		 C[CH]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(
    C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C
    )C1; C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(=
    O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4
    )C(C)(C)C1; Cc1c(cn(n1)C)S(=O)(=O)NC(=O)
    c2ccc(nc2N3C[C@H](CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; Cc1c(cn(n1)C)S(=O)(=O)NC
    (=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; O=S(=O)(NC(=O)c1ccc(nc1N
    1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1
    )c1cn(C)nc1C    		 (6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;
    Elexacaftor
    41910 WJZ
    ZINC000000155905    		 2 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(10
    )5(9)6-2-4(7)8/h3,10H,2H2
    ,1H3,(H,6,9)(H,7,8)/t3-/m
    0/s1;
    YTGJWQPHMWSCST-VKHMYHEASA-N    		 C[C@H](S)C(=O)NCC(O)=O; C[CH](S)C(=O)NCC
    (O)=O; CC(C(=O)NCC(=O)O)S; C[C@@H](C(=O)
    NCC(=O)O)S    		 TIOPRONIN;
    THIOLA
    41911 WK0 1 C18 H18 Br N O2 InChI=1S/C18H18BrNO2/c1-2
    0-10-9-14(18(21)22)17(12-
    5-3-2-4-6-12)15-11-13(19)
    7-8-16(15)20/h2-8,11,14,1
    7H,9-10H2,1H3,(H,21,22)/t
    14-,17+/m0/s1;
    WJZZTZPIRQIIJA-WMLDXEAASA-N    		 CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O;
    O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1; CN
    1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C
    (=O)O; CN1CC[CH]([CH](c2ccccc2)c3cc(Br)c
    cc13)C(O)=O; CN1CC[C@@H]([C@@H](c2ccccc2
    )c3cc(Br)ccc13)C(O)=O    		 (4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
    41912 WK1 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-6-1
    3(3)16-8-7-15-10-12(2)9-1
    4(4)18(15)19(16)22(28)20-
    21(27)17(26-23(20)29)11-2
    5(5,32)24(30)31/h6-8,12,1
    4-19,28,32H,9-11H2,1-5H3,
    (H,26,29)(H,30,31)/b13-6+
    ,22-20+/t12-,14+,15-,16+,
    17-,18-,19-,25-/m0/s1;
    AVZATKWNGXCSDN-RQCLIRHHSA-N    		 CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3=
    O)CC(C)(C(=O)O)O)O)C)C; C\C=C(C)\[C@H]1C
    =C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]
    1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O
    )C3=O; C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C
    [C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](N
    C3=O)C[C@@](C)(C(=O)O)O)/O)C)C; CC=C(C)[
    CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C(
    O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O    		 (2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid
    41913 WK2 14 C20 H21 N3 O InChI=1S/C20H21N3O/c1-13-
    9-20(21)22-18-11-15(3-5-1
    7(13)18)14-4-6-19-16(10-1
    4)12-23(2)7-8-24-19/h3-6,
    9-11H,7-8,12H2,1-2H3,(H2,
    21,22);
    KQYBEJZTISOXTM-UHFFFAOYSA-N    		 CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3;
    Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
    ; Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1    		 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
    41914 WK3
    CHEMBL1738972
    DB18588
    ZINC000001601437    		 5 C21 H29 N2 O InChI=1S/C21H28N2O/c1-5-2
    3(6-2,15-19-13-8-7-9-14-1
    9)16-20(24)22-21-17(3)11-
    10-12-18(21)4/h7-14H,5-6,
    15-16H2,1-4H3/p+1;
    ZFQMTVNLDNXRNQ-UHFFFAOYSA-O    		 CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
    ; O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)
    CC; CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2cc
    ccc2    		 N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
    41915 WK4
    ZINC000000387415    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-10(
    2)8(12)13-6-5-11-4-3-9-7-
    11/h3-4,7H,5-6H2,1-2H3;
    WSDMJRGHLMKKID-UHFFFAOYSA-N    		 CN(C)C(=O)OCCn1ccnc1; c1cncn1CCOC(=O)N(C
    )C    		 2-(1H-imidazol-1-yl)ethyl dimethylcarbamate
    41916 WK5 1 C20 H18 N O4 InChI=1S/C20H18NO4/c1-12-
    10-18-19(16-11-15(24-3)8-
    9-17(16)25-18)20(21(12)22
    )13-4-6-14(23-2)7-5-13/h4
    -11,22H,1-3H3;
    KFTZMBXBOCZEMA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n
    ]2O; CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4
    ccc(cc4)OC    		 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine
    41917 WK7
    CHEMBL1482033
    ZINC000005616215    		 2 C11 H12 F N3 InChI=1S/C11H12FN3/c12-10
    -7-9(8-13)1-2-11(10)15-5-
    3-14-4-6-15/h1-2,7,14H,3-
    6H2;
    VMOBEAUQUPPPON-UHFFFAOYSA-N    		 c1cc(c(cc1C#N)F)N2CCNCC2; C2N(c1c(F)cc(C
    #N)cc1)CCNC2; Fc1cc(ccc1N2CCNCC2)C#N    		 3-fluoro-4-(piperazin-1-yl)benzonitrile
    41918 WK9 1 C18 H25 N O5 S2 InChI=1S/C18H25NO5S2/c1-2
    4-18(23)14-12(13-7-4-8-25
    -13)9-26-16(14)19-15(20)1
    0-5-2-3-6-11(10)17(21)22/
    h10-11,25-26H,2-9H2,1H3,(
    H,19,20)(H,21,22)/t10-,11
    +/m0/s1;
    HVVXCXSHYYKYKR-WDEREUQCSA-N    		 COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C
    (=O)O)C3=SCCC3; COC(=O)C1=C(C[SH]=C1NC(=
    O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3; CO
    C(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=S
    CCC3; COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCC
    C[CH]2C(O)=O)C3=[SH]CCC3; O=C(O)C1CCCCC1
    C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC    		 (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid
    41919 WKA
    ZINC000000291833    		 3 C8 H7 N3 O2 InChI=1S/C8H7N3O2/c1-5(12
    )9-6-3-2-4-7-8(6)11-13-10
    -7/h2-4H,1H3,(H,9,12);
    JJHRQXVBTBBRGJ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2nonc12; CC(=O)Nc1cccc2c1no
    n2; n2c1c(NC(C)=O)cccc1no2    		 N-(2,1,3-benzoxadiazol-4-yl)acetamide
    41920 WKC 1 C25 H34 N8 O2 InChI=1S/C25H34N8O2/c1-31
    -13-14-33(25(31)35)20-3-2
    -12-32(16-20)21-15-28-22(
    23(26)34)24(30-21)29-19-6
    -4-17(5-7-19)18-8-10-27-1
    1-9-18/h4-7,15,18,20,27H,
    2-3,8-14,16H2,1H3,(H2,26,
    34)(H,29,30)/t20-/m1/s1;
    JCGXVYWABUYORV-HXUWFJFHSA-N    		 NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCC
    C(C1)N1CCN(C)C1=O; CN1CCN(C1=O)C2CCCN(C2
    )c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N;
    CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4cc
    c(cc4)C5CCNCC5)n3)C1=O; CN1CCN(C1=O)[C@@
    H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC
    5)C(=O)N; CN1CCN([C@@H]2CCCN(C2)c3cnc(C(
    N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O    		 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    41921 WKD
    ZINC000020297690    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-4-2-8(6-11)
    3-5-9/h2-5,7H,1H3,(H2,12,
    13)/t7-/m1/s1;
    JHIGQTTZYWLCKT-SSDOTTSWSA-N    		 CC(C(=O)N)Oc1ccc(cc1)C#N; C[C@H](C(=O)N)
    Oc1ccc(cc1)C#N; C[CH](Oc1ccc(cc1)C#N)C(N
    )=O; C[C@@H](Oc1ccc(cc1)C#N)C(N)=O; c1cc
    (OC(C)C(N)=O)ccc1C#N    		 (2R)-2-(4-cyanophenoxy)propanamide
    41922 WKE 5 C11 H20 N2 O7 InChI=1S/C11H20N2O7/c1-4-
    7(13-10(18)6(16)3-14)9(17
    )8(11(19)20-4)12-5(2)15/h
    4,6-9,11,14,16-17,19H,3H2
    ,1-2H3,(H,12,15)(H,13,18)
    /t4-,6-,7-,8-,9+,11-/m1/s
    1;
    ZAABMPWLDGVWSW-VQYCFQGSSA-N    		 C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1N
    C(=O)[CH](O)CO; C[C@H]1O[C@@H](O)[C@H](N
    C(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO;
    CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    NC(=O)C)O)NC(=O)[C@@H](CO)O    		 (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
    41923 WKF 7 C35 H39 N7 O3 S InChI=1S/C35H39N7O3S/c43-
    32(39-25-11-3-7-22-9-5-19
    -37-29(22)25)35(33(44)40-
    26-12-4-8-23-10-6-20-38-3
    0(23)26)16-14-24(15-17-35
    )36-18-2-1-13-28-31-27(21
    -46-28)41-34(45)42-31/h3-
    12,19-20,24,27-28,31,36H,
    1-2,13-18,21H2,(H,39,43)(
    H,40,44)(H2,41,42,45)/t27
    -,28-,31-/m0/s1;
    RCUCAUCKUVJHRT-QYDYLWNGSA-N    		 O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc
    4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2
    N1; O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(
    C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc6
    7)[C@H]2N1; c1cc2cccnc2c(c1)NC(=O)C3(CCC
    (CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N
    5)C(=O)Nc6cccc7c6nccc7; c1cc2cccnc2c(c1)
    NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5
    )C(=O)Nc6cccc7c6nccc7    		 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
    41924 WKG
    ZINC000095403671    		 1 C13 H23 N O InChI=1S/C13H23NO/c1-12(1
    5)14-10-6-9-13(11-14)7-4-
    2-3-5-8-13/h2-11H2,1H3;
    JPZFTAQMOATKEN-UHFFFAOYSA-N    		 CC(=O)N1CCCC2(C1)CCCCCC2; C1C2(CCCCC1)CC
    CN(C(C)=O)C2; CC(=O)N1CCCC2(CCCCCC2)C1    		 1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
    41925 WKH
    ZINC000035138951    		 1 C12 H16 F2 N2 O InChI=1S/C12H16F2N2O/c1-3
    -15-12(17)7-16-8(2)10-5-4
    -9(13)6-11(10)14/h4-6,8,1
    6H,3,7H2,1-2H3,(H,15,17)/
    t8-/m1/s1;
    MBDHDPFJMNIJOR-MRVPVSSYSA-N    		 CCNC(=O)CN[C@H](C)c1ccc(cc1F)F; CCNC(=O)
    CNC(C)c1ccc(cc1F)F; CCNC(=O)CN[C@H](C)c1
    ccc(F)cc1F; CCNC(=O)CN[CH](C)c1ccc(F)cc1
    F; Fc1cc(F)ccc1C(C)NCC(=O)NCC    		 N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
    41926 WKI 1 C20 H15 Cl O3 InChI=1S/C20H15ClO3/c21-1
    6-9-10-18(15-6-4-5-14(11-
    15)12-20(22)23)19(13-16)2
    4-17-7-2-1-3-8-17/h1-11,1
    3H,12H2,(H,22,23);
    LVZMPQWPNLPPJY-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cc(ccc2c3cccc(c3)CC(=O)O)Cl
    ; Clc1cc(Oc2ccccc2)c(cc1)c1cc(CC(=O)O)cc
    c1; OC(=O)Cc1cccc(c1)c2ccc(Cl)cc2Oc3cccc
    c3    		 [(1M)-4'-chloro-2'-phenoxy[1,1'-biphenyl]-3-yl]acetic acid
    41927 WKJ
    ZINC000000212917    		 1 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    0-3-1-9(2-4-10)7-13-6-5-1
    1(14)8-13/h1-4,11,14H,5-8
    H2/t11-/m1/s1;
    NVBPYTSZAGPUJC-LLVKDONJSA-N    		 c1cc(ccc1CN2CC[C@H](C2)O)Cl; O[CH]1CCN(C
    1)Cc2ccc(Cl)cc2; c1cc(ccc1CN2CCC(C2)O)Cl
    ; O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2; c2(ccc(C
    N1CCC(C1)O)cc2)Cl    		 (3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
    41928 WKK 6 C8 H7 B O2 S InChI=1S/C8H7BO2S/c10-9(1
    1)7-5-12-8-4-2-1-3-6(7)8/
    h1-5,10-11H;
    QVANIYYVZZLQJP-UHFFFAOYSA-N    		 OB(O)c1csc2ccccc12; OB(O)c1csc2ccccc21;
    B(c1csc2c1cccc2)(O)O    		 1-benzothiophen-3-ylboronic acid
    41929 WKL 1 C9 H11 N3 O S InChI=1S/C9H11N3OS/c10-3-
    5-12(6-4-11)9(13)8-2-1-7-
    14-8/h1-2,7H,3,5-6,10H2;
    XDHJNESZDIBWEM-UHFFFAOYSA-N    		 O=C(N(CCN)CC#N)c1cccs1; c1cc(sc1)C(=O)N(
    CCN)CC#N; NCCN(CC#N)C(=O)c1sccc1    		 N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
    41930 WKM
    ZINC000011958305    		 1 C9 H18 N2 O2 InChI=1S/C9H18N2O2/c1-7(2
    )8(10)9(12)11-3-5-13-6-4-
    11/h7-8H,3-6,10H2,1-2H3/t
    8-/m0/s1;
    GUDFDFVIXKMPIB-QMMMGPOBSA-N    		 CC(C)[CH](N)C(=O)N1CCOCC1; CC(C)C(C(=O)N
    1CCOCC1)N; CC(C)[C@@H](C(=O)N1CCOCC1)N;
    CC(C)[C@H](N)C(=O)N1CCOCC1; C1OCCN(C(C(C
    (C)C)N)=O)C1    		 (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one
    41931 WKN 1 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-12
    -7-8-13(9-14-11-17(20)19-
    18-14)10-16(12)21-15-5-3-
    2-4-6-15/h2-8,10-11H,9H2,
    1H3,(H2,18,19,20);
    GPXFNGBPPBGNJG-UHFFFAOYSA-N    		 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3; Cc1c
    cc(cc1Oc2ccccc2)Cc3cc([nH]n3)O; Cc1ccc(c
    c1Oc1ccccc1)Cc1cc(O)[NH]n1    		 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
    41932 WKP
    ZINC000000109796    		 3 C13 H17 N O2 InChI=1S/C13H17NO2/c1-16-
    12-4-2-10(3-5-12)13(15)11
    -6-8-14-9-7-11/h2-5,11,14
    H,6-9H2,1H3;
    ZYKYHSIACDLOCE-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)C2CCNCC2; C2NCCC(C(c1cc
    c(cc1)OC)=O)C2    		 (4-methoxyphenyl)(piperidin-4-yl)methanone
    41933 WKR 1 C13 H15 N3 S2 InChI=1S/C13H15N3S2/c1-13
    (2,3)18-12-15-10(14-11(17
    )16-12)9-7-5-4-6-8-9/h4-8
    H,1-3H3,(H,14,15,16,17);
    SGVUEVJCXUVNAR-UHFFFAOYSA-N    		 CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2; CC(C)
    (C)SC1=NC(=S)N=C(N1)c1ccccc1    		 4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione
    41934 WKS
    ZINC000004945061    		 4 C10 H16 N4 InChI=1S/C10H16N4/c1-8-7-
    10(13-9(2)12-8)14-5-3-11-
    4-6-14/h7,11H,3-6H2,1-2H3;
    NARMKNJWXHFJFF-UHFFFAOYSA-N    		 Cc1cc(nc(n1)C)N2CCNCC2; C1CNCCN1c2cc(C)n
    c(n2)C; Cc1cc(nc(C)n1)N2CCNCC2    		 2,4-dimethyl-6-(piperazin-1-yl)pyrimidine
    41935 WKV
    ZINC000058217551    		 1 C10 H12 Br N O2 InChI=1S/C10H12BrNO2/c1-7
    (13)12-6-8-5-9(11)3-4-10(
    8)14-2/h3-5H,6H2,1-2H3,(H
    ,12,13);
    XPAXEIBSVZPJBZ-UHFFFAOYSA-N    		 COc1ccc(Br)cc1CNC(C)=O; CC(=O)NCc1cc(ccc
    1OC)Br; C(c1c(OC)ccc(c1)Br)NC(=O)C    		 N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
    41936 WKW
    CHEMBL3979971    		 2 C19 H21 N3 O4 S InChI=1S/C19H21N3O4S/c1-9
    -10(2)27-18(14(9)17-20-15
    (22-26-17)11-7-8-11)21-16
    (23)12-5-3-4-6-13(12)19(2
    4)25/h11H,3-8H2,1-2H3,(H,
    21,23)(H,24,25);
    BKGWWAQQJDRZSV-UHFFFAOYSA-N    		 O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC
    C=1C(=O)O; Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O
    )c(c1C)c3onc(n3)C4CC4; Cc1c(sc(c1c2nc(no
    2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C    		 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
    41937 WKY
    ZINC000003953294    		 8 C8 H10 N2 O InChI=1S/C8H10N2O/c1-6-5-
    9-4-3-8(6)10-7(2)11/h3-5H
    ,1-2H3,(H,9,10,11);
    DHUDCBCQKIWLSB-UHFFFAOYSA-N    		 Cc1cnccc1NC(=O)C; CC(=O)Nc1ccncc1C; c1(c
    nccc1NC(C)=O)C    		 N-(3-methylpyridin-4-yl)acetamide
    41938 WKZ 2 C27 H25 N5 O3 S InChI=1S/C27H25N5O3S/c1-1
    8-16-20(26(28)34)4-9-23(1
    8)32-22(8-11-25(33)31-14-
    15-36-27(31)35)7-10-24(32
    )19-2-5-21(6-3-19)30-13-1
    2-29-17-30/h2-7,9-10,12-1
    3,16-17H,8,11,14-15H2,1H3
    ,(H2,28,34);
    RXCKIKOJUHFVSP-UHFFFAOYSA-N    		 Cc1cc(ccc1n2c(CCC(=O)N3CCSC3=O)ccc2c4ccc
    (cc4)n5ccnc5)C(N)=O; O=C1SCCN1C(=O)CCc1c
    cc(c2ccc(cc2)n2ccnc2)n1c1ccc(cc1C)C(N)=O
    ; Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CC
    C(=O)N5CCSC5=O)C(=O)N    		 (4P)-4-{2-[4-(1H-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1H-pyrrol-1-yl}-3-methylbenzamide
    41939 WL0
    ZINC000003033033    		 1 C11 H12 N2 O3 S4 InChI=1S/C11H12N2O3S4/c14
    -20(15,16)8-4-7-18-10-12-
    13(11(17)19-10)9-5-2-1-3-
    6-9/h1-3,5-6H,4,7-8H2,(H,
    14,15,16);
    RPZFQBBXJDLRSJ-UHFFFAOYSA-N    		 O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2;
    S=C1SC(=NN1c1ccccc1)SCCCS(=O)(=O)O; c1cc
    c(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O    		 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid
    41940 WL1
    CHEMBL4563829
    ZINC000001672536    		 1 C8 H8 O2 S InChI=1S/C8H8O2S/c1-10-8(
    9)6-2-4-7(11)5-3-6/h2-5,1
    1H,1H3;
    BTZOMWXSWVOOHG-UHFFFAOYSA-N    		 c1c(C(OC)=O)ccc(c1)S; COC(=O)c1ccc(cc1)S
    ; COC(=O)c1ccc(S)cc1    		 methyl 4-sulfanylbenzoate
    41941 WL3
    CHEMBL82115
    ZINC000000056439    		 2 C14 H9 F O3 InChI=1S/C14H9FO3/c15-10-
    7-5-9(6-8-10)13(16)11-3-1
    -2-4-12(11)14(17)18/h1-8H
    ,(H,17,18);
    FJAZVXUPZQSZKI-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)O; OC(=
    O)c1ccccc1C(=O)c2ccc(F)cc2    		 2-(4-fluorophenyl)carbonylbenzoic acid
    41942 WL4
    ZINC000009254030    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-8(2
    )11(14)13-10-5-3-4-9(6-10
    )7-12/h3-6,8H,1-2H3,(H,13
    ,14);
    JWBISRKEEZGPFB-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1cccc(c1)C#N; c1ccc(NC(C(C)C
    )=O)cc1C#N    		 N-(3-cyanophenyl)-2-methylpropanamide
    41943 WL6
    CHEMBL1466222
    ZINC000000144515    		 1 C12 H11 Cl N2 O3 InChI=1S/C12H11ClN2O3/c13
    -9-6-4-8(5-7-9)12-14-10(1
    8-15-12)2-1-3-11(16)17/h4
    -7H,1-3H2,(H,16,17);
    ROMPPAWVATWIKR-UHFFFAOYSA-N    		 c1cc(ccc1c2nc(on2)CCCC(=O)O)Cl; O=C(O)CC
    Cc1nc(no1)c1ccc(Cl)cc1; OC(=O)CCCc1onc(n
    1)c2ccc(Cl)cc2    		 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
    41944 WL7
    ZINC000000211528    		 2 C9 H14 N2 O3 S InChI=1S/C9H14N2O3S/c1-11
    (6-7-12)15(13,14)9-4-2-8(
    10)3-5-9/h2-5,12H,6-7,10H
    2,1H3;
    IFBDYRCQPHERQI-UHFFFAOYSA-N    		 CN(CCO)S(=O)(=O)c1ccc(cc1)N; CN(CCO)[S](
    =O)(=O)c1ccc(N)cc1; c1c(ccc(c1)N)S(N(C)C
    CO)(=O)=O    		 4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide
    41945 WLA
    ZINC000052170969    		 1 C10 H20 N2 O InChI=1S/C10H20N2O/c1-7-1
    3-8-2-10(1)9-12-5-3-11-4-
    6-12/h10-11H,1-9H2;
    XVQLGUIPBIHANF-UHFFFAOYSA-N    		 C1CN(CCN1)CC2CCOCC2; C1COCCC1CN2CCNCC2 1-[(oxan-4-yl)methyl]piperazine
    41946 WLB
    ZINC000013481423    		 1 C21 H18 O4 InChI=1S/C21H18O4/c22-21(
    23)18-12-7-13-19(24-14-16
    -8-3-1-4-9-16)20(18)25-15
    -17-10-5-2-6-11-17/h1-13H
    ,14-15H2,(H,22,23);
    GYEYPHBTKAEWHH-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2OCc3ccccc3)C(=O)O;
    OC(=O)c1cccc(OCc2ccccc2)c1OCc3ccccc3; O=
    C(O)c1cccc(OCc2ccccc2)c1OCc1ccccc1    		 2,3-bis(benzyloxy)benzoic acid
    41947 WLD
    ZINC000000576510    		 1 C10 H13 Cl2 N O InChI=1S/C10H13Cl2NO/c1-7
    (14)5-13-6-8-9(11)3-2-4-1
    0(8)12/h2-4,7,13-14H,5-6H
    2,1H3/t7-/m0/s1;
    BNJMFYUVZZATLR-ZETCQYMHSA-N    		 C[C@@H](CNCc1c(cccc1Cl)Cl)O; C[CH](O)CNC
    c1c(Cl)cccc1Cl; C[C@H](O)CNCc1c(Cl)cccc1
    Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1c(c(c(cc1)
    Cl)CNCC(C)O)Cl    		 (2S)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    41948 WLE
    ZINC000012894502    		 1 C14 H15 N3 O4 S InChI=1S/C14H15N3O4S/c1-2
    1-12-4-2-3-11(9-12)17-14(
    18)16-10-5-7-13(8-6-10)22
    (15,19)20/h2-9H,1H3,(H2,1
    5,19,20)(H2,16,17,18);
    POERGDGPHIWSKB-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1;
    COc1cccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)
    c1; COc1cccc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=
    O)N    		 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide
    41949 WLF 1 C14 H14 Cl F3 N2 O3 InChI=1S/C14H14ClF3N2O3/c
    15-8-3-4-10(9(7-8)14(16,1
    7)18)19-12(23)20-13(11(21
    )22)5-1-2-6-13/h3-4,7H,1-
    2,5-6H2,(H,21,22)(H2,19,2
    0,23);
    ODLNGMALGLLBFG-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C(
    =O)O; OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2
    C(F)(F)F; O=C(NC1(CCCC1)C(=O)O)Nc1ccc(Cl
    )cc1C(F)(F)F    		 1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid
    41950 WLG
    ZINC000334457859    		 3 C10 H15 F2 N O2 InChI=1S/C10H15F2NO2/c11-
    9(12)15-6-8(14)13-5-1-2-1
    0(7-13)3-4-10/h9H,1-7H2;
    QAUGUVLOVUPMNO-UHFFFAOYSA-N    		 C1CC2(CC2)CN(C1)C(=O)COC(F)F; FC(F)OCC(=
    O)N1CCCC2(CC2)C1; C2CN(CC1(CC1)C2)C(COC(
    F)F)=O    		 1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one
    41951 WLH
    CHEMBL3593716
    ZINC000005051844    		 2 C13 H20 N4 O InChI=1S/C13H20N4O/c1-16-
    6-8-17(9-7-16)13-14-11-5-
    3-2-4-10(11)12(18)15-13/h
    2-9H2,1H3,(H,14,15,18);
    SQCWABLHLAOJBR-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2 2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE
    41952 WLJ
    ZINC000000035195    		 4 C13 H15 F2 N O InChI=1S/C13H15F2NO/c14-1
    0-6-5-7-11(15)12(10)13(17
    )16-8-3-1-2-4-9-16/h5-7H,
    1-4,8-9H2;
    RRINWFXOXXUQGK-UHFFFAOYSA-N    		 Fc1cccc(F)c1C(=O)N2CCCCCC2; c1cc(c(c(c1)
    F)C(=O)N2CCCCCC2)F; C1CN(CCCC1)C(c2c(ccc
    c2F)F)=O    		 (azepan-1-yl)(2,6-difluorophenyl)methanone
    41953 WLK
    CHEMBL4876338    		 1 C24 H23 N7 O S InChI=1S/C24H23N7OS/c32-2
    3(22-25-11-13-33-22)30-12
    -9-18(14-30)27-24-26-10-8
    -20(29-24)31-15-19(16-6-7
    -16)28-21(31)17-4-2-1-3-5
    -17/h1-5,8,10-11,13,15-16
    ,18H,6-7,9,12,14H2,(H,26,
    27,29)/t18-/m1/s1;
    WMOACOPVFVMARL-GOSISDBHSA-N    		 c1ccc(cc1)c2nc(cn2c3ccnc(n3)NC4CCN(C4)C(
    =O)c5nccs5)C6CC6; O=C(N1CC[C@H](C1)Nc2nc
    cc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6; O=
    C(N1CC[CH](C1)Nc2nccc(n2)n3cc(nc3c4ccccc
    4)C5CC5)c6sccn6; c1ccc(cc1)c2nc(cn2c3ccn
    c(n3)N[C@@H]4CCN(C4)C(=O)c5nccs5)C6CC6;
    O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2C
    C2)CC1)c1nccs1    		 [(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
    41954 WLL
    CHEMBL3337881
    ZINC000098209577    		 2 C15 H13 N3 O3 S InChI=1S/C15H13N3O3S/c1-2
    1-10-4-2-3-9(7-10)8-16-14
    (20)12-17-13(19)11-5-6-22
    -15(11)18-12/h2-7H,8H2,1H
    3,(H,16,20)(H,17,18,19);
    JBLVGKQIAQNLEM-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1; O
    =C(C2=Nc1sccc1C(=O)N2)NCc3cccc(OC)c3; CO
    c1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2    		 N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide
    41955 WLM
    ZINC000064744288    		 6 C21 H23 Cl N4 O4 S2 InChI=1S/C21H23ClN4O4S2/c
    1-13(2)20-24-25-21(31-20)
    26-32(28,29)16-7-4-14(5-8
    -16)10-11-23-19(27)17-12-
    15(22)6-9-18(17)30-3/h4-9
    ,12-13H,10-11H2,1-3H3,(H,
    23,27)(H,25,26);
    KKIKKQSSRVPOIY-UHFFFAOYSA-N    		 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=
    O)c3cc(ccc3OC)Cl; COc1ccc(Cl)cc1C(=O)NCC
    c2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C    		 5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE
    41956 WLN 1 C16 H18 Cl N3 O3 InChI=1S/C16H18ClN3O3/c1-
    19-15(21)13(10-11-3-2-4-1
    2(17)9-11)14(18-16(19)22)
    20-5-7-23-8-6-20/h2-4,9,2
    1H,5-8,10H2,1H3;
    NJIJWHPQTQDVAZ-UHFFFAOYSA-N    		 CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)
    O; Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1C
    COCC1; CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc
    (c3)Cl)O    		 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
    41957 WLP
    CHEMBL3560357
    ZINC000000404801    		 1 C6 H5 Cl S InChI=1S/C6H5ClS/c7-5-3-1
    -2-4-6(5)8/h1-4,8H;
    PWOBDMNCYMQTCE-UHFFFAOYSA-N    		 c1cccc(c1Cl)S; Sc1ccccc1Cl; c1ccc(c(c1)S
    )Cl    		 2-chlorobenzene-1-thiol
    41958 WLQ 3 C25 H30 N4 O4 InChI=1S/C25H30N4O4/c1-16
    -9-19(21-3-2-8-27-28-21)1
    1-20(10-16)26-12-17-4-6-1
    8(7-5-17)13-29-14-23(31)2
    5(33)24(32)22(29)15-30/h2
    -11,22-26,30-33H,12-15H2,
    1H3/t22-,23+,24-,25-/m1/s
    1;
    SHHWQLKUVLOCSD-ZFFYZDHPSA-N    		 Cc1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[
    CH]3CO)cc2)cc(c1)c4cccnn4; Cc1cc(cc(c1)N
    Cc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
    ; Cc1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@
    H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4; Cc1cc
    (cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)
    c4cccnn4; Cc1cc(NCc2ccc(CN3C[C@H](O)[C@@
    H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    41959 WLR 1 C15 H17 F3 O3 InChI=1S/C15H17F3O3/c16-1
    5(17,18)11-5-3-6-12(8-11)
    21-9-10-4-1-2-7-13(10)14(
    19)20/h3,5-6,8,10,13H,1-2
    ,4,7,9H2,(H,19,20)/t10-,1
    3-/m0/s1;
    YNPDPYFNICZYBQ-GWCFXTLKSA-N    		 OC(=O)[C@H]1CCCC[C@H]1COc2cccc(c2)C(F)(F
    )F; OC(=O)[CH]1CCCC[CH]1COc2cccc(c2)C(F)
    (F)F; c1cc(cc(c1)OCC2CCCCC2C(=O)O)C(F)(F
    )F; FC(F)(F)c1cc(OCC2CCCCC2C(=O)O)ccc1;
    c1cc(cc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O)C(
    F)(F)F    		 (1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid
    41960 WLS
    CHEMBL1906955
    ZINC000057360161    		 2 C11 H12 N2 S InChI=1S/C11H12N2S/c1-2-1
    1(14-7-1)9-13-8-10-3-5-12
    -6-4-10/h1-7,13H,8-9H2;
    FQIVJKQSUFZNMO-UHFFFAOYSA-N    		 c1cc(sc1)CNCc2ccncc2; C(NCc1ccncc1)c2scc
    c2; c1(cccs1)CNCc2ccncc2    		 1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine
    41961 WLU
    ZINC000098209578    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-5(4-
    9)3-6(8-2)7(10)11/h5-6,8-
    9H,3-4H2,1-2H3,(H,10,11)/
    t5-,6+/m1/s1;
    CVXBLRFZEQMDMI-RITPCOANSA-N    		 C[C@H](C[C@@H](C(=O)O)NC)CO; CN[CH](C[CH
    ](C)CO)C(O)=O; CN[C@@H](C[C@@H](C)CO)C(O
    )=O; O=C(O)C(NC)CC(C)CO; CC(CC(C(=O)O)NC
    )CO    		 (4R)-5-hydroxy-N-methyl-L-leucine
    41962 WLV
    ZINC000000128333    		 1 C14 H12 F N O2 InChI=1S/C14H12FNO2/c15-1
    1-5-4-6-12(9-11)16-14(17)
    10-18-13-7-2-1-3-8-13/h1-
    9H,10H2,(H,16,17);
    VTCNQCNGFQNSAO-UHFFFAOYSA-N    		 c1ccc(cc1)OCC(=O)Nc2cccc(c2)F; Fc1cccc(N
    C(=O)COc2ccccc2)c1; C(Oc1ccccc1)C(=O)Nc2
    cccc(c2)F    		 N-(3-fluorophenyl)-2-phenoxyacetamide
    41963 WLW 1 C49 H47 Cl F N7 O5 S InChI=1S/C49H47ClFN7O5S/c
    1-30-37-14-11-33(44(30)50
    )27-58(23-22-57-20-18-56(
    2)19-21-57)26-31-8-15-39(
    62-28-36-16-17-52-46(55-3
    6)38-6-4-5-7-40(38)61-3)3
    4(24-31)25-41(49(59)60)63
    -47-43-42(37)45(64-48(43)
    54-29-53-47)32-9-12-35(51
    )13-10-32/h4-17,24,29,41H
    ,18-23,25-28H2,1-3H3,(H,5
    9,60)/t41-/m1/s1;
    QJRYSHRMBBGWBX-VQJSHJPSSA-N    		 Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)C[C@@H](Oc
    4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7cc
    nc(n7)c8ccccc8OC)CCN9CCN(CC9)C; COc1cccc
    c1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc
    (c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)=
    O)c78)c9ccc(F)cc9)n2; COc1ccccc1c1nccc(n
    1)COc1ccc2cc1CC(Oc1ncnc3sc(c(c13)c1ccc(C
    N(CCN3CCN(C)CC3)C2)c(Cl)c1C)c1ccc(F)cc1)
    C(=O)O; Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)CC
    (Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc
    7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C; COc1c
    cccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6
    ccc(c(C)c6Cl)c7c(sc8ncnc(O[CH](Cc3c4)C(O
    )=O)c78)c9ccc(F)cc9)n2    		 (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid
    41964 WLX
    CHEMBL61743
    ZINC000000157801    		 1 C9 H8 N2 InChI=1S/C9H8N2/c10-9-5-7
    -3-1-2-4-8(7)6-11-9/h1-6H
    ,(H2,10,11);
    VYCKDIRCVDCQAE-UHFFFAOYSA-N    		 c1ccc2cnc(cc2c1)N; Nc1cc2ccccc2cn1 isoquinolin-3-amine
    41965 WLY
    ZINC000000578068    		 5 C14 H19 N O2 InChI=1S/C14H19NO2/c1-11-
    4-6-12(7-5-11)9-14(16)15-
    10-13-3-2-8-17-13/h4-7,13
    H,2-3,8-10H2,1H3,(H,15,16
    )/t13-/m0/s1;
    GNNODMPIMQHVQL-ZDUSSCGKSA-N    		 Cc1ccc(cc1)CC(=O)NCC2CCCO2; Cc1ccc(cc1)C
    C(=O)NC[C@@H]2CCCO2; Cc1ccc(CC(=O)NC[CH]
    2CCCO2)cc1; C(NC(Cc1ccc(cc1)C)=O)C2CCCO2
    ; Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1    		 2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide
    41966 WM0 2 C26 H34 N4 O7 InChI=1S/C26H34N4O7/c31-1
    3-23-25(33)26(34)24(32)12
    -28(23)11-17-3-1-16(2-4-1
    7)10-27-21-8-7-18(9-22(21
    )30(35)36)29-19-5-6-20(29
    )15-37-14-19/h1-4,7-9,19-
    20,23-27,31-34H,5-6,10-15
    H2/t19-,20+,23-,24+,25-,2
    6-/m1/s1;
    KLMRKLAEGBJCCT-BRHPATDUSA-N    		 c1cc(ccc1CNc2ccc(cc2[N+](=O)[O-])N3[C@@H
    ]4CC[C@H]3COC4)CN5C[C@@H]([C@H]([C@@H]([
    C@H]5CO)O)O)O; c1cc(ccc1CNc2ccc(cc2[N+](
    =O)[O-])N3C4CCC3COC4)CN5CC(C(C(C5CO)O)O)
    O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc
    (CNc3ccc(cc3[N+]([O-])=O)N4[CH]5CC[CH]4C
    OC5)cc2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H
    ](O)CN1Cc2ccc(CNc3ccc(cc3[N+]([O-])=O)N4
    [C@@H]5CC[C@H]4COC5)cc2; OCC1C(O)C(O)C(O
    )CN1Cc1ccc(cc1)CNc1ccc(cc1[N+]([O-])=O)N
    1C2CCC1COC2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    41967 WM1
    ZINC000000388048    		 2 C6 H6 N2 O InChI=1S/C6H6N2O/c7-6(9)5
    -3-1-2-4-8-5/h1-4H,(H2,7,
    9);
    IBBMAWULFFBRKK-UHFFFAOYSA-N    		 O=C(N)c1ncccc1; c1ccnc(c1)C(=O)N; NC(=O)
    c1ccccn1    		 pyridine-2-carboxamide;
    Picolinamide;
    2-Pyridinecarboxamide
    41968 WM2
    CHEMBL366975
    ZINC000000157404    		 1 C7 H13 N O InChI=1S/C7H13NO/c8-7(9)6
    -4-2-1-3-5-6/h6H,1-5H2,(H
    2,8,9);
    PNZXMIKHJXIPEK-UHFFFAOYSA-N    		 NC(=O)C1CCCCC1; O=C(N)C1CCCCC1; C1CCC(CC
    1)C(=O)N    		 cyclohexanecarboxamide;
    Hexahydrobenzamide
    41969 WM3
    ZINC000000154607    		 1 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-8-1
    1(9,10)6-4-2-1-3-5-6/h1-5
    ,8H,7H2;
    VJRITMATACIYAF-UHFFFAOYSA-N    		 O=S(=O)(NN)c1ccccc1; c1ccc(cc1)S(=O)(=O)
    NN; NN[S](=O)(=O)c1ccccc1    		 benzenesulfonohydrazide
    41970 WM4
    CHEMBL125369
    ZINC000000115752    		 1 C7 H8 N2 O InChI=1S/C7H8N2O/c8-9-7(1
    0)6-4-2-1-3-5-6/h1-5H,8H2
    ,(H,9,10);
    WARCRYXKINZHGQ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NN; O=C(NN)c1ccccc1; NNC(
    =O)c1ccccc1    		 benzohydrazide
    41971 WM5
    CHEMBL2043299
    ZINC000003173666    		 1 C14 H13 N O3 InChI=1S/C14H13NO3/c1-18-
    13-9-5-4-8-12(13)15-11-7-
    3-2-6-10(11)14(16)17/h2-9
    ,15H,1H3,(H,16,17);
    FPIMZRVJKYCPAX-UHFFFAOYSA-N    		 COc1ccccc1Nc1ccccc1C(=O)O; COc1ccccc1Nc2
    ccccc2C(=O)O; COc1ccccc1Nc2ccccc2C(O)=O    		 2-(2-methoxyanilino)benzoic acid
    41972 WM7
    ZINC000022198599    		 2 C11 H16 N2 InChI=1S/C11H16N2/c1-2-4-
    10(5-3-1)8-13-11-6-7-12-9
    -11/h1-5,11-13H,6-9H2/t11
    -/m0/s1;
    NFLXIAUKMQBTMN-NSHDSACASA-N    		 c1ccc(cc1)CNC2CCNC2; C1C[CH](CN1)NCc2ccc
    cc2; c1ccc(cc1)CN[C@H]2CCNC2; c2cccc(CNC
    1CCNC1)c2; C1C[C@@H](CN1)NCc2ccccc2    		 (3S)-N-benzylpyrrolidin-3-amine
    41973 WM8 2 C13 H18 Cl N O2 InChI=1S/C13H18ClNO2/c1-8
    (2)15-12(16)7-17-11-5-9(3
    )13(14)10(4)6-11/h5-6,8H,
    7H2,1-4H3,(H,15,16);
    TXTLOPLGMCQMHP-UHFFFAOYSA-N    		 Cc1cc(cc(c1Cl)C)OCC(=O)NC(C)C; CC(C)NC(=
    O)COc1cc(C)c(Cl)c(C)c1    		 2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide
    41974 WM9
    ZINC000095920533    		 1 C17 H17 Cl N2 O InChI=1S/C17H17ClN2O/c1-1
    7(20-16(19)8-9-21-17)14-6
    -2-4-12(10-14)13-5-3-7-15
    (18)11-13/h2-7,10-11H,8-9
    H2,1H3,(H2,19,20)/t17-/m0
    /s1;
    DAWFJSNCVYTRMO-KRWDZBQOSA-N    		 C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
    ; Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C;
    CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl;
    C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)C
    l; C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)
    c3    		 (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine
    41975 WMA 2 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c1-2-
    11-14(19)18-13(15(20)17-1
    1)7-9-8-16-12-6-4-3-5-10(
    9)12/h3-6,8,11,13,16H,2,7
    H2,1H3,(H,17,20)(H,18,19)
    /t11-,13-/m0/s1;
    BLROIZPIUOLTDB-AAEUAGOBSA-N    		 CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N
    C1=O; CC[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[n
    H]c3c2cccc3; CCC1C(=O)NC(C(=O)N1)Cc2c[nH
    ]c3c2cccc3; n2c3ccccc3c(CC1C(NC(C(=O)N1)
    CC)=O)c2; CC[CH]1NC(=O)[CH](Cc2c[nH]c3cc
    ccc23)NC1=O    		 (3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione
    41976 WMB 1 C20 H21 N3 O5 S InChI=1S/C20H21N3O5S/c24-
    17(13-9-27-8-7-11(13)20(2
    5)26)22-19-15(12-3-1-2-4-
    14(12)29-19)18-21-16(23-2
    8-18)10-5-6-10/h10H,1-9H2
    ,(H,22,24)(H,25,26);
    LYHCQWUDTPXZGL-UHFFFAOYSA-N    		 O=C(O)C=1CCOCC=1C(=O)Nc1sc2CCCCc2c1c1nc(
    no1)C1CC1; C1CCc2c(c(c(s2)NC(=O)C3=C(CCO
    C3)C(=O)O)c4nc(no4)C5CC5)C1; OC(=O)C1=C(
    COCC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5    		 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
    41977 WMD
    ZINC000022120800    		 1 C12 H17 F N2 InChI=1S/C12H17FN2/c1-10(
    15-8-6-14-7-9-15)11-4-2-3
    -5-12(11)13/h2-5,10,14H,6
    -9H2,1H3/t10-/m1/s1;
    UIJNEACQJVSKLI-SNVBAGLBSA-N    		 c2c(C(C)N1CCNCC1)c(ccc2)F; CC(c1ccccc1F)
    N2CCNCC2; C[C@H](c1ccccc1F)N2CCNCC2; C[C
    H](N1CCNCC1)c2ccccc2F; C[C@@H](N1CCNCC1)
    c2ccccc2F    		 1-[(1R)-1-(2-fluorophenyl)ethyl]piperazine
    41978 WME 4 C53 H51 Cl2 F N6 O9 S InChI=1S/C53H51Cl2FN6O9S/
    c1-30-43-31(2)47(55)48(46
    (30)54)70-39(24-62-18-16-
    61(3)17-19-62)27-68-38-12
    -13-41(69-25-36-14-15-57-
    50(60-36)33-6-10-37(11-7-
    33)67-28-40-26-65-20-21-6
    6-40)34(22-38)23-42(53(63
    )64)71-51-45-44(43)49(72-
    52(45)59-29-58-51)32-4-8-
    35(56)9-5-32/h4-15,22,29,
    39-40,42H,16-21,23-28H2,1
    -3H3,(H,63,64)/t39-,40-,4
    2-/m1/s1;
    BOMNURVTAHAEBQ-KWIIHVIGSA-N    		 CN1CCN(CC1)C[C@@H]2COc3ccc(OCc4ccnc(n4)c
    5ccc(OC[C@H]6COCCO6)cc5)c(C[C@@H](Oc7ncn
    c8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(C
    l)c%10C)c78)C(O)=O)c3; CN1CCN(CC1)CC1Oc2
    c(Cl)c(C)c(c3c4c(ncnc4sc3c3ccc(F)cc3)OC(
    Cc3cc(OC1)ccc3OCc1ccnc(n1)c1ccc(OCC3COCC
    O3)cc1)C(=O)O)c(C)c2Cl; Cc1c-2c(c(c(c1Cl
    )OC(COc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6c
    cc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccc(cc8)OC
    C9COCCO9)CN1CCN(CC1)C)Cl)C; Cc1c-2c(c(c(
    c1Cl)O[C@@H](COc3ccc(c(c3)C[C@@H](Oc4c5c
    2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n
    7)c8ccc(cc8)OC[C@H]9COCCO9)CN1CCN(CC1)C)
    Cl)C; CN1CCN(CC1)C[CH]2COc3ccc(OCc4ccnc(
    n4)c5ccc(OC[CH]6COCCO6)cc5)c(C[CH](Oc7nc
    nc8sc(c9ccc(F)cc9)c(c%10c(C)c(Cl)c(O2)c(
    Cl)c%10C)c78)C(O)=O)c3    		 (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid
    41979 WMF 1 C18 H15 N O3 InChI=1S/C18H15NO3/c20-15
    -10-11-19(18(21)12-15)13-
    14-6-4-5-9-17(14)22-16-7-
    2-1-3-8-16/h1-12,20H,13H2;
    WZQILBDOYMFELL-UHFFFAOYSA-N    		 OC=1C=CN(Cc2ccccc2Oc2ccccc2)C(=O)C=1; OC
    1=CC(=O)N(Cc2ccccc2Oc3ccccc3)C=C1; c1ccc
    (cc1)Oc2ccccc2CN3C=CC(=CC3=O)O    		 4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one
    41980 WMG
    ZINC000022120796    		 1 C12 H17 F N2 InChI=1S/C12H17FN2/c1-10(
    15-8-6-14-7-9-15)11-4-2-3
    -5-12(11)13/h2-5,10,14H,6
    -9H2,1H3/t10-/m0/s1;
    UIJNEACQJVSKLI-JTQLQIEISA-N    		 C[C@@H](c1ccccc1F)N2CCNCC2; c2c(C(C)N1CC
    NCC1)c(ccc2)F; C[C@H](N1CCNCC1)c2ccccc2F
    ; CC(c1ccccc1F)N2CCNCC2; C[CH](N1CCNCC1)
    c2ccccc2F    		 1-[(1S)-1-(2-fluorophenyl)ethyl]piperazine
    41981 WMH
    ZINC000006072431    		 0 C3 H5 N3 InChI=1S/C3H5N3/c1-6-3-2-
    4-5-6/h2-3H,1H3;
    JWAWEQBUZOGIBZ-UHFFFAOYSA-N    		 n1(nncc1)C; Cn1ccnn1 1-methyl-1H-1,2,3-triazole
    41982 WMJ
    CHEMBL2178479
    ZINC000095578670    		 2 C17 H19 N5 O7 InChI=1S/C17H19N5O7/c1-9-
    8-21(17(26)20-15(9)24)14-
    6-12(23)13(29-14)7-18-16(
    25)19-10-2-4-11(5-3-10)22
    (27)28/h2-5,8,12-14,23H,6
    -7H2,1H3,(H2,18,19,25)(H,
    20,24,26)/t12-,13+,14-/m0
    /s1;
    GGXGAHUHZPSFRR-MJBXVCDLSA-N    		 CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O
    2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O; CC1=
    CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(
    cc3)[N+]([O-])=O)O2)C(=O)NC1=O; CC1=CN([
    CH]2C[CH](O)[CH](CNC(=O)Nc3ccc(cc3)[N+](
    [O-])=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O
    )C2CC(C(O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-
    ])O; [O-][N+](=O)c1ccc(cc1)NC(=O)NCC3OC(
    N2C(=O)NC(=O)C(=C2)C)CC3O    		 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea
    41983 WMK 1 C11 H15 N3 O7 InChI=1S/C11H15N3O7/c12-8
    -13-6-2-4-9(17,1-15)5-3(1
    6)10(2,14-8)7(19-6)11(18,
    20-4)21-5/h2-7,15-18H,1H2
    ,(H3,12,13,14)/t2-,3+,4-,
    5+,6+,7+,9+,10-,11+/m1/s1;
    STNXQECXKDMLJK-LQRXLWILSA-N    		 C(C1(C2C3C4N=C(NC35C(C1OC(C5O4)(O2)O)O)N
    )O)O; NC1=N[CH]2O[CH]3[C]4(O)O[CH]5[CH](
    O)[C]3(N1)[CH]2[CH](O4)[C]5(O)CO; NC=1NC
    23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO; C
    ([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[
    C@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O
    ; NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@
    H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)
    CO    		 (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name);
    4,9-anhydro-tetrodotoxin
    41984 WML 1 C16 H20 Br N O3 InChI=1S/C16H20BrNO3/c1-2
    -3-4-5-6-11-14(16(20)21)1
    2-9-10(17)7-8-13(12)18-15
    (11)19/h7-9,11,14H,2-6H2,
    1H3,(H,18,19)(H,20,21)/t1
    1-,14+/m0/s1;
    DBAIWLVICDVEDN-SMDDNHRTSA-N    		 CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC
    1=O; CCCCCC[C@H]1[C@@H](c2cc(ccc2NC1=O)B
    r)C(=O)O; CCCCCCC1C(c2cc(ccc2NC1=O)Br)C(
    =O)O; O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC
    ; CCCCCC[CH]1[CH](C(O)=O)c2cc(Br)ccc2NC1
    =O    		 (3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
    41985 WMM
    CHEMBL1511860
    ZINC000013683603    		 2 C12 H11 N5 S2 InChI=1S/C12H11N5S2/c1-2-
    4-9(5-3-1)15-12-16-10(7-1
    9-12)6-18-11-13-8-14-17-1
    1/h1-5,7-8H,6H2,(H,15,16)
    (H,13,14,17);
    WLZCMHNSPJKOQN-UHFFFAOYSA-N    		 n1c(csc1Nc2ccccc2)CSc3nncn3; c1ccc(cc1)N
    c2nc(cs2)CSc3[nH]cnn3; C(Sc1[nH]cnn1)c2c
    sc(Nc3ccccc3)n2    		 N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
    41986 WMO 2 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-1
    6-7-6-12-10(13)8-2-4-9(5-
    3-8)17(11,14)15/h2-5H,6-7
    H2,1H3,(H,12,13)(H2,11,14
    ,15);
    SZLZBDNEVKHWNT-UHFFFAOYSA-N    		 COCCNC(=O)c1ccc(cc1)S(=O)(=O)N; COCCNC(=
    O)c1ccc(cc1)[S](N)(=O)=O; O=S(N)(=O)c1cc
    c(cc1)C(=O)NCCOC    		 N-(2-methoxyethyl)-4-sulfamoylbenzamide
    41987 WMP
    ZINC000263621231    		 1 C24 H24 B N5 O9 P InChI=1S/C24H24BN5O9P/c26
    -22-18-23(28-11-27-22)30(
    12-29-18)24-21-20(17(37-2
    4)10-36-40(32,33)34)38-25
    (39-21)16-8-14(6-7-15(16)
    9-35-25)19(31)13-4-2-1-3-
    5-13/h1-8,11-12,17,19-21,
    24,31H,9-10H2,(H2,26,27,2
    8)(H2,32,33,34)/q-1/t17-,
    19+,20-,21+,24+,25-/m0/s1;
    XRLFSRQDERUGQF-ZZEVEECHSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(
    O)=O)[C@@H]4O[B-]5(OCc6ccc(cc56)[C@H](O)
    c7ccccc7)O[C@@H]34; [B-]12(c3cc(ccc3CO1)
    C(c4ccccc4)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N
    )COP(=O)(O)O; [B-]12(c3cc(ccc3CO1)[C@@H]
    (c4ccccc4)O)O[C@H]5[C@@H](O[C@H]([C@@H]5
    O2)n6cnc7c6ncnc7N)COP(=O)(O)O; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B
    -]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34    		 [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
    41988 WMQ 1 C13 H10 N2 O3 S InChI=1S/C13H10N2O3S/c16-
    13(17)9-7-19-11(15-9)6-18
    -10-3-1-2-8-4-5-14-12(8)1
    0/h1-5,7,14H,6H2,(H,16,17
    );
    VCFUHAJTOVWERD-UHFFFAOYSA-N    		 OC(=O)c1csc(COc2cccc3cc[nH]c23)n1; c1cc2
    cc[nH]c2c(c1)OCc3nc(cs3)C(=O)O; O=C(O)c1
    csc(COc2cccc3cc[NH]c23)n1    		 2-{[(1H-indol-7-yl)oxy]methyl}-1,3-thiazole-4-carboxylic acid
    41989 WMR
    CHEMBL1502265
    ZINC000006564525    		 1 C15 H22 N4 S InChI=1S/C15H22N4S/c1-4-5
    -6-11-10-8-20-15(2,3)7-9(
    10)12-13(16)18-19-14(12)1
    7-11/h4-8H2,1-3H3,(H3,16,
    17,18,19);
    MPWCUTPIYOWTII-UHFFFAOYSA-N    		 CCCCc1c2c(c3c(n[nH]c3n1)N)CC(SC2)(C)C; C
    CCCc1nc2[nH]nc(N)c2c3CC(C)(C)SCc13    		 5-butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine
    41990 WMS
    ZINC000300945598    		 3 C10 H10 F N3 S InChI=1S/C10H10FN3S/c1-7-
    13-5-10(15-7)6-14-9-2-8(1
    1)3-12-4-9/h2-5,14H,6H2,1
    H3;
    SSOIKBIBPGCZFT-UHFFFAOYSA-N    		 Cc1ncc(s1)CNc2cc(cnc2)F; Cc1sc(CNc2cncc(
    F)c2)cn1    		 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
    41991 WMV 1 C14 H22 N2 O2 InChI=1S/C14H22N2O2/c1-10
    -13(11(2)18-16-10)14(17)1
    5-9-8-12-6-4-3-5-7-12/h12
    H,3-9H2,1-2H3,(H,15,17);
    GQYKDIBHTYIVTB-UHFFFAOYSA-N    		 Cc1onc(C)c1C(=O)NCCC2CCCCC2; C2(CCNC(c1c
    (C)noc1C)=O)CCCCC2; Cc1c(c(on1)C)C(=O)NC
    CC2CCCCC2    		 N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
    41992 WMW 1 C17 H14 Cl3 F O3 InChI=1S/C17H14Cl3FO3/c1-
    17(16(22)23,10-2-4-12(18)
    14(20)8-10)6-7-24-11-3-5-
    13(19)15(21)9-11/h2-5,8-9
    H,6-7H2,1H3,(H,22,23)/t17
    -/m0/s1;
    XLWZOGIPIGJOQQ-KRWDZBQOSA-N    		 C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)
    Cl)C(=O)O; C[C@@](CCOc1ccc(Cl)c(F)c1)(C(
    O)=O)c2ccc(Cl)c(Cl)c2; C[C](CCOc1ccc(Cl)
    c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2; Clc1ccc
    (cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O; C
    C(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C
    (=O)O    		 (2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid
    41993 WMY
    CHEMBL1478528
    ZINC000001056321    		 1 C10 H7 Cl N2 O2 InChI=1S/C10H7ClN2O2/c11-
    8-3-1-2-7(6-8)10(14)12-9-
    4-5-15-13-9/h1-6H,(H,12,1
    3,14);
    YMDSPAORQHWBQI-UHFFFAOYSA-N    		 Clc1cccc(c1)C(=O)Nc2ccon2; c1cc(cc(c1)Cl
    )C(=O)Nc2ccon2; c1onc(c1)NC(c2cccc(c2)Cl
    )=O    		 3-chloro-N-(1,2-oxazol-3-yl)benzamide
    41994 WN0 1 C17 H21 N5 InChI=1S/C17H21N5/c1-2-4-
    9-15-13(7-3-1)14-8-5-6-10
    -16(14)22(15)12-11-17-18-
    20-21-19-17/h5-6,8,10H,1-
    4,7,9,11-12H2,(H,18,19,20
    ,21);
    QEVXJPWIJNREIX-UHFFFAOYSA-N    		 C1CCCc2c(CC1)n(CCc3[nH]nnn3)c4ccccc24; C
    (Cc1nnn[NH]1)n1c2CCCCCCc2c2ccccc12; c1cc
    c2c(c1)c3c(n2CCc4[nH]nnn4)CCCCCC3    		 5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indole
    41995 WN1
    CHEMBL1488703
    ZINC000000288534    		 5 C14 H12 F N O2 InChI=1S/C14H12FNO2/c1-18
    -11-6-4-5-10(9-11)14(17)1
    6-13-8-3-2-7-12(13)15/h2-
    9H,1H3,(H,16,17);
    GIUMGIOTJZLCCG-UHFFFAOYSA-N    		 COc1cccc(c1)C(=O)Nc2ccccc2F; c1cccc(c1NC
    (c2cccc(c2)OC)=O)F    		 N-(2-fluorophenyl)-3-methoxybenzamide
    41996 WN4
    CHEMBL4538997
    ZINC000011805370    		 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-8-4
    -2-6-10(13-8)14-11(15)9-5
    -3-7-12-9/h2,4,6,9,12H,3,
    5,7H2,1H3,(H,13,14,15)/t9
    -/m0/s1;
    QILVMVSMHKJUDZ-VIFPVBQESA-N    		 Cc1cccc(n1)NC(=O)C2CCCN2; Cc1cccc(n1)NC(
    =O)[C@@H]2CCCN2; Cc1cccc(NC(=O)[C@@H]2CC
    CN2)n1; C1(CCCN1)C(=O)Nc2cccc(C)n2; Cc1c
    ccc(NC(=O)[CH]2CCCN2)n1    		 N-(6-methylpyridin-2-yl)-L-prolinamide
    41997 WN5 1 C21 H23 N5 O2 InChI=1S/C21H23N5O2/c1-3-
    7-14(8-4-1)18-16-9-5-2-6-
    10-17(16)22-21(28-15-11-1
    2-27-13-15)19(18)20-23-25
    -26-24-20/h1,3-4,7-8,15H,
    2,5-6,9-13H2,(H,23,24,25,
    26)/t15-/m0/s1;
    OCERDTDUZRCXRI-HNNXBMFYSA-N    		 c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5C
    COC5)CCCCC3; n1c2CCCCCc2c(c2ccccc2)c(c1O
    C1CCOC1)c1nnn[NH]1; c1ccc(cc1)c2c3c(nc(c
    2c4[nH]nnn4)OC5CCOC5)CCCCC3; C1CCc2nc(O[
    CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5;
    C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2
    CC1)c5ccccc5    		 (3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
    41998 WN6
    ZINC000029474289    		 0 C13 H20 N O4 P InChI=1S/C13H20NO4P/c1-10
    (14)19(17,18)9-12(13(15)1
    6)8-7-11-5-3-2-4-6-11/h2-
    6,10,12H,7-9,14H2,1H3,(H,
    15,16)(H,17,18)/t10-,12-/
    m1/s1;
    CTQZPTWALRVXQN-ZYHUDNBSSA-N    		 C[CH](N)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=
    O; CC(N)P(=O)(CC(CCc1ccccc1)C(=O)O)O; O=
    C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C; C[C@H](
    N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O; C
    [C@H](N)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)
    O    		 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
    41999 WN7
    ZINC000125096182    		 1 C12 H13 N3 InChI=1S/C12H13N3/c1-10-6
    -12(9-14-7-10)15-8-11-2-4
    -13-5-3-11/h2-7,9,15H,8H2
    ,1H3;
    CKIRWILOFLBVIB-UHFFFAOYSA-N    		 Cc1cc(cnc1)NCc2ccncc2; Cc1cncc(NCc2ccncc
    2)c1; c2c(CNc1cc(C)cnc1)ccnc2    		 5-methyl-N-[(pyridin-4-yl)methyl]pyridin-3-amine
    42000 WN9 1 C15 H23 N6 O8 P InChI=1S/C15H23N6O8P/c1-6
    (2)8(16)15(24)29-30(25,26
    )27-3-7-10(22)11(23)14(28
    -7)21-5-20-9-12(17)18-4-1
    9-13(9)21/h4-8,10-11,14,2
    2-23H,3,16H2,1-2H3,(H,25,
    26)(H2,17,18,19)/t7-,8+,1
    0-,11-,14-/m1/s1;
    KAVINRUMCQFLGF-NIXGFCADSA-N    		 CC(C)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)O)N; CC(C)[CH](N)C(=O)O[P](O)
    (=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N
    )ncnc23; CC(C)[C@H](N)C(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    ncnc23; CC(C)[C@@H](C(=O)O[P@@](=O)(O)OC
    [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn
    c3N)O)O)N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-methyl-butanoate;
    Valyl adenylate
    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).

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