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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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).

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