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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
    41001
    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
    41002
    WKS
    ZINC000004945061    		 3 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
    41003
    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
    41004
    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
    41005
    WKY
    ZINC000003953294    		 7 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
    41006
    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
    41007
    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
    41008
    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
    41009
    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
    41010
    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
    41011
    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
    41012
    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
    41013
    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
    41014
    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
    41015
    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
    41016
    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
    41017
    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
    41018
    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
    41019
    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
    41020
    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
    41021
    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
    41022
    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
    41023
    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
    41024
    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
    41025
    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
    41026
    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
    41027
    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
    41028
    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
    41029
    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
    41030
    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
    41031
    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
    41032
    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
    41033
    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
    41034
    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
    41035
    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
    41036
    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
    41037
    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
    41038
    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
    41039
    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
    41040
    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
    41041
    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
    41042
    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
    41043
    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
    41044
    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
    41045
    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
    41046
    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
    41047
    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
    41048
    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
    41049
    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
    41050
    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
    41051
    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
    41052
    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
    41053
    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
    41054
    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
    41055
    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
    41056
    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
    41057
    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
    41058
    WMS
    ZINC000300945598    		 1 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
    41059
    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
    41060
    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
    41061
    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
    41062
    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
    41063
    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
    41064
    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
    41065
    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
    41066
    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
    41067
    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
    41068
    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
    41069
    WNA
    CHEMBL1450237
    ZINC000000360580    		 2 C10 H13 N5 InChI=1S/C10H13N5/c1-8-5-
    3-4-6-9(8)7-11-10-12-13-1
    4-15(10)2/h3-6H,7H2,1-2H3
    ,(H,11,12,14);
    CHQPGTNAKZDALZ-UHFFFAOYSA-N    		 Cc1ccccc1CNc2nnnn2C; Cn1nnnc1NCc2ccccc2C
    ; c2(NCc1c(C)cccc1)nnnn2C    		 1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine
    41070
    WNB    		 1 C19 H16 Cl N O2 InChI=1S/C19H16ClNO2/c20-
    14-6-3-4-12(8-14)11-21-17
    -7-2-1-5-13(17)9-18(21)15
    -10-16(15)19(22)23/h1-9,1
    5-16H,10-11H2,(H,22,23)/t
    15-,16-/m0/s1;
    RGBCHGAFMRTILT-HOTGVXAUSA-N    		 c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl)C4CC4C(=O)
    O; OC(=O)[C@H]1C[C@@H]1c2cc3ccccc3n2Cc4c
    ccc(Cl)c4; c1ccc2c(c1)cc(n2Cc3cccc(c3)Cl
    )[C@H]4C[C@@H]4C(=O)O; OC(=O)[CH]1C[CH]1
    c2cc3ccccc3n2Cc4cccc(Cl)c4; O=C(O)C1CC1c
    1cc2ccccc2n1Cc1cccc(Cl)c1    		 (1S,2S)-2-{1-[(3-chlorophenyl)methyl]-1H-indol-2-yl}cyclopropane-1-carboxylic acid
    41071
    WND
    CHEMBL4535387
    ZINC000037692346    		 1 C9 H19 N O2 InChI=1S/C9H19NO2/c1-9(2,
    11)7-10-8-3-5-12-6-4-8/h8
    ,10-11H,3-7H2,1-2H3;
    JRCNNLWYWYAKEO-UHFFFAOYSA-N    		 CC(C)(O)CNC1CCOCC1; CC(C)(CNC1CCOCC1)O 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
    41072
    WNE
    CHEMBL5278940    		 1 C24 H31 F N6 O3 S InChI=1S/C24H31FN6O3S/c1-
    15-9-10-19-18(13-15)30(24
    (33)34-19)11-5-6-12-31-22
    (25)16(28-29-31)7-3-2-4-8
    -20-21-17(14-35-20)26-23(
    32)27-21/h9-10,13,17,20-2
    1H,2-8,11-12,14H2,1H3,(H2
    ,26,27,32)/t17-,20-,21-/m
    0/s1;
    DLFQUZRTJJWUQY-YYWHXJBOSA-N    		 Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[CH]4SC[CH
    ]5NC(=O)N[CH]45)c3F)c2c1; O=C1NC2C(CCCCC
    c3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1;
    Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCC
    CC[C@H]4C5C(CS4)NC(=O)N5)F; Cc1ccc2OC(=O
    )N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O)
    N[C@H]45)c3F)c2c1; Cc1ccc2c(c1)N(C(=O)O2
    )CCCCn3c(c(nn3)CCCCCC4C5C(CS4)NC(=O)N5)F    		 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
    41073
    WNF    		 1 C15 H20 O3 InChI=1S/C15H20O3/c1-11-5
    -4-7-13(9-11)18-10-12-6-2
    -3-8-14(12)15(16)17/h4-5,
    7,9,12,14H,2-3,6,8,10H2,1
    H3,(H,16,17)/t12-,14-/m0/
    s1;
    BEOCMNOTTQAHDK-JSGCOSHPSA-N    		 Cc1cccc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O; C
    c1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1; Cc
    1cccc(OC[CH]2CCCC[CH]2C(O)=O)c1; Cc1cccc
    (c1)OCC2CCCCC2C(=O)O; O=C(O)C1CCCCC1COc1
    cc(C)ccc1    		 (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid
    41074
    WNG    		 1 C15 H13 N3 InChI=1S/C15H13N3/c1-2-6-
    12(7-3-1)10-11-16-15-17-1
    3-8-4-5-9-14(13)18-15/h1-
    11H,(H2,16,17,18)/b11-10-;
    NDQBJQDKEBGGFW-KHPPLWFESA-N    		 N(C=Cc1ccccc1)c2[nH]c3ccccc3n2; c2(nc1c(
    cccc1)n2)N[C@H]=Cc3ccccc3; c1ccc(cc1)/C=
    C\Nc2[nH]c3ccccc3n2; c1ccc(cc1)C=CNc2[nH
    ]c3ccccc3n2; N(\C=C/c1ccccc1)c2[nH]c3ccc
    cc3n2    		 N-[(Z)-2-phenylethenyl]-1H-benzimidazol-2-amine
    41075
    WNH    		 2 C17 H21 F3 N6 O InChI=1S/C17H21F3N6O/c18-
    17(19,20)15-7-14(23-16(24
    -15)25-6-3-13(25)10-27)11
    -8-22-26(9-11)12-1-4-21-5
    -2-12/h7-9,12-13,21,27H,1
    -6,10H2/t13-/m1/s1;
    KXGFTHNEKPQMOG-CYBMUJFWSA-N    		 OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)
    C4CCNCC4; FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1
    cn(nc1)C1CCNCC1; c1c(nc(nc1C(F)(F)F)N2CC
    C2CO)c3cnn(c3)C4CCNCC4; c1c(nc(nc1C(F)(F
    )F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4; OC[C
    @H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4C
    CNCC4    		 {(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
    41076
    WNI    		 2 Ni O39 P W11 InChI=1S/Ni.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    FYPBVTPREGHXRM-UHFFFAOYSA-N    		 O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O
    )(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)
    O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%2
    0(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(
    O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%2
    2%23[P@@](=[O]%11%13)([O]69%20)[O]%15%17
    %18)O%19)O%16; O=[W]123O[Ni]456O[W]789(=
    O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[
    W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%1
    8%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=
    O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O
    %14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69
    %20)[O]%15%17%18)O%19)O%16; O=[W]1234O[N
    i]567O[W]89%10(=O)O55P%11%12=O11[W]%13(=
    O)(O2)(O8)O[W]11(=O)(O3)O[W]238(=O)O%11%
    11[W](=O)(O6)(O4)(O2)O[W]%112(=O)(O3)O[W
    ]5(=O)(O7)(O9)O[W]34(=O)(O2)O%122[W](=O)
    (O%10)(O%13)(O3)O[W]2(=O)(O1)(O4)O8    		 Ni-substituted alpha-Keggin
    41077
    WNJ
    ZINC000057217707    		 1 C10 H15 N3 InChI=1S/C10H15N3/c1-2-5-
    12-10(3-1)13-8-9-4-6-11-7
    -9/h1-3,5,9,11H,4,6-8H2,(
    H,12,13)/t9-/m1/s1;
    SHHXEJVQQWFIPM-SECBINFHSA-N    		 C1C[C@H](CN1)CNc2ccccn2; C1CNCC1CNc2cccc
    n2; c1ccnc(c1)NCC2CCNC2; c1ccnc(c1)NC[C@
    @H]2CCNC2; C1C[CH](CN1)CNc2ccccn2    		 N-{[(3R)-pyrrolidin-3-yl]methyl}pyridin-2-amine
    41078
    WNK    		 1 C27 H31 N5 O4 S InChI=1S/C27H31N5O4S/c1-2
    7(2,3)32-18-24(26(31-32)2
    0-6-4-7-22(34)16-20)19-12
    -15-29-25(17-19)28-13-5-1
    4-30-37(35,36)23-10-8-21(
    33)9-11-23/h4,6-12,15-18,
    30,33-34H,5,13-14H2,1-3H3
    ,(H,28,29);
    DXOOEWGOXWQIJI-UHFFFAOYSA-N    		 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3cc
    c(O)cc3)c2)c(n1)c4cccc(O)c4; CC(C)(C)n1c
    c(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)
    c2ccc(O)cc2)c1; CC(C)(C)n1cc(c(n1)c2cccc
    (c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)
    O    		 N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
    41079
    WNL    		 1 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c1-4
    -11-12(15-14(19)16(2)13(1
    1)17)9-6-5-7-10(8-9)18-3/
    h5-8H,4H2,1-3H3,(H,15,19);
    FCPKQULJMYPFNN-UHFFFAOYSA-N    		 S=C1NC(c2cccc(OC)c2)=C(CC)C(=O)N1C; CCC1
    =C(NC(=S)N(C1=O)C)c2cccc(c2)OC; CCC1=C(N
    C(=S)N(C)C1=O)c2cccc(OC)c2    		 (6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    41080
    WNM
    CHEMBL4538484
    ZINC000045949365    		 11 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c11-
    9-6-7-12(8-9)15(13,14)10-
    4-2-1-3-5-10/h1-5,9H,6-8,
    11H2/t9-/m0/s1;
    ABNRKDROCBKFEH-VIFPVBQESA-N    		 c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N; N[CH
    ]1CCN(C1)[S](=O)(=O)c2ccccc2; N[C@H]1CCN
    (C1)[S](=O)(=O)c2ccccc2; c1ccc(cc1)S(=O)
    (=O)N2CCC(C2)N; c2(S(N1CCC(N)C1)(=O)=O)c
    cccc2    		 (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
    41081
    WNN
    CHEMBL4083954
    ZINC000114402846    		 2 C20 H18 N6 O3 S InChI=1S/C20H18N6O3S/c27-
    18-15-6-1-2-7-16(15)24-17
    (25-18)19(28)21-11-13-4-3
    -5-14(10-13)29-8-9-30-20-
    22-12-23-26-20/h1-7,10,12
    H,8-9,11H2,(H,21,28)(H,22
    ,23,26)(H,24,25,27);
    OXTBPBSHWBJLJN-UHFFFAOYSA-N    		 O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccc
    cc4C(=O)N3; O=C1c4ccccc4N=C(N1)C(=O)NCc3
    cc(OCCSc2ncnn2)ccc3; c1ccc2c(c1)C(=O)NC(
    =N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4    		 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
    41082
    WNO    		 17 C15 H18 N4 InChI=1S/C15H18N4/c1-2-19
    -11-10-17-15(19)14-8-5-7-
    13(18-14)12-6-3-4-9-16-12
    /h3-9,15,17H,2,10-11H2,1H
    3/t15-/m1/s1;
    KCAOHIFEVJIEQE-OAHLLOKOSA-N    		 CCN1CCNC1c2cccc(n2)c3ccccn3; CCN1CCN[C@H
    ]1c2cccc(n2)c3ccccn3; CCN1CCN[CH]1c2cccc
    (n2)c3ccccn3    		 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine
    41083
    WNP
    ZINC000000368461    		 5 C8 H5 Cl F3 N O InChI=1S/C8H5ClF3NO/c9-5-
    2-1-3-6(4-5)13-7(14)8(10,
    11)12/h1-4H,(H,13,14);
    VRKVCIVKSRGSLU-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)C(F)(F)F; c1cc(NC(C(
    F)(F)F)=O)cc(c1)Cl; FC(F)(F)C(=O)Nc1cccc
    (Cl)c1    		 N-(3-chlorophenyl)-2,2,2-trifluoroacetamide
    41084
    WNQ
    ZINC000035360210    		 2 C12 H17 N3 O3 S InChI=1S/C12H17N3O3S/c1-1
    4-6-8-15(9-7-14)19(17,18)
    11-4-2-10(3-5-11)12(13)16
    /h2-5H,6-9H2,1H3,(H2,13,1
    6);
    DGYBGNBRDCUNEP-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(N)=O; CN
    1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(N)=O; CN
    1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)N    		 4-(4-methylpiperazine-1-sulfonyl)benzamide
    41085
    WNR    		 1 C20 H16 O3 InChI=1S/C20H16O3/c21-20(
    22)17-10-6-7-15(13-17)14-
    23-19-12-5-4-11-18(19)16-
    8-2-1-3-9-16/h1-13H,14H2,
    (H,21,22);
    HNMWSWXILWCSMH-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2OCc3cccc(c3)C(=O)O; OC
    (=O)c1cccc(COc2ccccc2c3ccccc3)c1; O=C(O)
    c1cccc(COc2ccccc2c2ccccc2)c1    		 3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid
    41086
    WNS
    ZINC000000363816    		 1 C9 H11 Cl N2 O InChI=1S/C9H11ClN2O/c1-2-
    4-8(13)12-7-5-3-6-11-9(7)
    10/h3,5-6H,2,4H2,1H3,(H,1
    2,13);
    UYVCKWSCSBBXER-UHFFFAOYSA-N    		 c1ccc(NC(CCC)=O)c(n1)Cl; CCCC(=O)Nc1cccn
    c1Cl    		 N-(2-chloropyridin-3-yl)butanamide
    41087
    WNU
    CHEMBL230446
    ZINC000028711406    		 1 C16 H15 Cl N5 O7 P S InChI=1S/C16H15ClN5O7PS/c
    17-6-1-3-7(4-2-6)31-16-19
    -9-12(20-15(18)21-13(9)24
    )22(16)14-10(23)11-8(28-1
    4)5-27-30(25,26)29-11/h1-
    4,8,10-11,14,23H,5H2,(H,2
    5,26)(H3,18,20,21,24)/t8-
    ,10-,11-,14-/m1/s1;
    ZDJHIEHUVPCEDK-IDTAVKCVSA-N    		 NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@
    H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1; c
    1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)
    O)O)N=C(NC3=O)N)Cl; c1cc(ccc1Sc2nc3c(n2[
    C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)
    O)N=C(NC3=O)N)Cl; NC1=Nc2n([CH]3O[CH]4CO
    [P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)n
    c2C(=O)N1; Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2
    =O)n1C1OC2COP(=O)(O)OC2C1O    		 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one
    41088
    WNV
    CHEMBL4554114
    ZINC000058378470    		 2 C11 H15 N O InChI=1S/C11H15NO/c1-8-6-
    5-7-10(9(8)2)11(13)12(3)4
    /h5-7H,1-4H3;
    KJFNIMLMIUNQSJ-UHFFFAOYSA-N    		 c1(cccc(C(=O)N(C)C)c1C)C; CN(C)C(=O)c1cc
    cc(C)c1C; Cc1cccc(c1C)C(=O)N(C)C    		 N,N,2,3-tetramethylbenzamide
    41089
    WNW    		 1 C18 H24 N2 O3 S InChI=1S/C18H24N2O3S/c1-1
    1-5-7-13(8-6-11)24(22,23)
    20-18(21)19-17-10-12-9-16
    (17)15-4-2-3-14(12)15/h5-
    8,12,14-17H,2-4,9-10H2,1H
    3,(H2,19,20,21)/t12-,14-,
    15-,16-,17-/m1/s1;
    WZALWBDDQLUQBM-LMHBHQSJSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CC3CC2C4C3C
    CC4; Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[C@@H]
    2C[C@H]3C[C@@H]2[C@@H]4CCC[C@H]34; Cc1cc
    c(cc1)S(=O)(=O)NC(=O)NC1CC2CC1C1CCCC21;
    Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[CH]2C[CH]3
    C[CH]2[CH]4CCC[CH]34; Cc1ccc(cc1)S(=O)(=
    O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]4[C@
    @H]3CCC4    		 4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide
    41090
    WNY
    ZINC000000474708    		 7 C12 H15 Cl N2 O InChI=1S/C12H15ClN2O/c1-1
    0(16)14-6-8-15(9-7-14)12-
    4-2-11(13)3-5-12/h2-5H,6-
    9H2,1H3;
    UVYFWYMZWQBGAQ-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)Cl; c2(N1CCN(C
    (C)=O)CC1)ccc(cc2)Cl; CC(=O)N1CCN(CC1)c2
    ccc(Cl)cc2    		 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
    41091
    WNZ
    ZINC000071788534    		 1 C29 H58 N O8 P InChI=1S/C29H58NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    8(31)35-25-27(26-37-39(33
    ,34)36-24-23-30)38-29(32)
    22-20-18-16-14-12-10-8-6-
    4-2/h27H,3-26,30H2,1-2H3,
    (H,33,34)/t27-/m1/s1;
    ZLGYVWRJIZPQMM-HHHXNRCGSA-N    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O
    )CCCCCCCCCCC; NCCOP(O)(=O)OCC(COC(=O)CCC
    CCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    (=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
    CCCCCC; CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(
    O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC
    CCC    		 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
    41092
    WO0    		 1 C17 H30 O3 InChI=1S/C17H30O3/c1-11-8
    -12-13(9-17(11,20)10-14(1
    8)19)16(4,5)7-6-15(12,2)3
    /h11-13,20H,6-10H2,1-5H3,
    (H,18,19)/t11-,12+,13+,17
    -/m0/s1;
    ROMWJRAXZKFARW-ZBYUQBLASA-N    		 CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C; C
    [C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C
    (CCC2(C)C)(C)C; C[C@H]1C[C@@H]2[C@@H](C[
    C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C; O=C(O)CC
    1(O)CC2C(CC1C)C(C)(C)CCC2(C)C; C[CH]1C[C
    H]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C    		 [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
    41093
    WO1
    ZINC000000187980    		 3 C11 H15 N O3 InChI=1S/C11H15NO3/c1-12-
    6-2-4-9(8-12)15-11(13)10-
    5-3-7-14-10/h3,5,7,9H,2,4
    ,6,8H2,1H3/t9-/m1/s1;
    KTNFUDPJGVBBNF-SECBINFHSA-N    		 CN1CCC[C@H](C1)OC(=O)c2ccco2; CN1CCC[CH]
    (C1)OC(=O)c2occc2; c2cc(C(=O)OC1CCCN(C)C
    1)oc2; CN1CCCC(C1)OC(=O)c2ccco2; CN1CCC[
    C@H](C1)OC(=O)c2occc2    		 (3R)-1-methylpiperidin-3-yl furan-2-carboxylate
    41094
    WO2    		 14 O62 P2 W18 InChI=1S/2HO4P.18H2O.36O.
    18W/c2*1-5(2,3)4;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/h2*5H;18*1H
    2;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;/q;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;18*+1/p-18;
    WXCYUHHUPKCTBX-UHFFFAOYSA-A    		 [O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%1
    2[W]%13%14(O6)(O[W]6%15(O1)(O[W]1%16%17(
    O6[P]6%18O2[W]2(O8)(O3)(O[W]38%19(O6[W](
    O3)(O1)(O[W]136(O5[W](O8)(O1)(O9)(O[W]15
    (O%10)(O%118[W](O7)(O%13)(O1)(O[W]8(O3)(
    O5)(O[W]%12(O%16)(O%14)(O6)[O])[O])[O])[
    O])[O])[O])(O[W]13(O%17)(O%185[W](O4)(O%
    15)(O1)(O[W]5(O2)(O%19)(O3)[O])[O])[O])[
    O])[O])[O])[O])[O])[O])[O])[O]; O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P]23O[W]4
    56O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W
    ]%14%15(O[P]%16%17O[W]%18%19(O%11)O[W]%2
    0%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25(
    O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)(
    O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%2
    8(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%1
    9)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6
    ; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1
    [P@@]23O[W]456O[W]78O[W]9%10O[W]%11%12O[
    W]%13(O7)O[W]%14%15(O[P@@]%16%17O[W]%18%
    19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O%
    18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W]
    (O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)(
    O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13)
    O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24
    )[O]3%25%26)O6    		 OCTADECATUNGSTENYL DIPHOSPHATE
    41095
    WO3    		 0 O13 W3 InChI=1S/13O.3W;
    BVEQLEREZCSAPP-UHFFFAOYSA-N    		 O=[W]=1=2(=O=[W]=3(=O1=[W](=O2)(=O3)(=O)
    (=O)=O)(=O)(=O)=O)(=O)=O; O=[W+3]12(=O)(
    =O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(=
    O)(=O)O2    		 TRI-TUNGSTEN(VI) OXIDE COMPLEX
    41096
    WO4    		 209 O4 W InChI=1S/4O.W/q;;2*-1;;
    PBYZMCDFOULPGH-UHFFFAOYSA-N    		 [O-][W](=O)(=O)[O-]; [O-][W]([O-])(=O)=O TUNGSTATE(VI)ION
    41097
    WO5    		 1 H5 O5 W InChI=1S/5H2O.W/h5*1H2;/q
    ;;;;;+5/p-5;
    YZYFSAVXZUBYTQ-UHFFFAOYSA-I    		 O[W](O)(O)(O)O TUNGSTATE(VI) ION
    41098
    WO6    		 2 O4 W InChI=1S/4O.W/q;3*-1;;
    PTYLJMYMINBGLK-UHFFFAOYSA-N    		 [O-][W]([O-])([O-])=O; [O-][W](=O)([O-])
    [O-]    		 trioxido(oxo)tungsten
    41099
    WO7
    ZINC000004521106    		 1 C7 H14 N2 O InChI=1S/C7H14N2O/c1-7(10
    )9-5-2-3-8-4-6-9/h8H,2-6H
    2,1H3;
    TWJPZMYNUBAUGA-UHFFFAOYSA-N    		 CC(=O)N1CCCNCC1; C1CNCCCN1C(C)=O 1-(1,4-diazepan-1-yl)ethan-1-one
    41100
    WO8    		 2 C46 H50 Cl N7 O11 S2 InChI=1S/C46H50ClN7O11S2/
    c1-46(2)23-32(48-31-9-5-7
    -29(21-31)40-38(47)39(65-
    24-37(56)57)41(66-40)43(5
    9)60)16-19-53(46)67(63,64
    )25-26-6-4-8-30(20-26)49-
    44(61)52-17-14-27(15-18-5
    2)28-10-11-33-35(22-28)51
    (3)45(62)54(33)34-12-13-3
    6(55)50-42(34)58/h4-11,20
    -22,27,32,34,48H,12-19,23
    -25H2,1-3H3,(H,49,61)(H,5
    6,57)(H,59,60)(H,50,55,58
    )/t32-,34+/m0/s1;
    IBRISDNPWJIHLN-UZNNEEJFSA-N    		 CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(cc13)C
    4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C
    H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(
    O)=O)c8Cl)c5; CC1(CC(CCN1S(=O)(=O)Cc2ccc
    c(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N
    5C6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)
    C(=O)O)OCC(=O)O)Cl)C; CC1(C[C@H](CCN1S(=
    O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c
    (c4)N(C(=O)N5[C@@H]6CCC(=O)NC6=O)C)Nc7cc
    cc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C; C
    N1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13)
    C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[
    C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(O
    CC(O)=O)c8Cl)c5; O=C1NC(=O)CCC1N1c2ccc(c
    c2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(
    =O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(O
    CC(=O)O)c1Cl)C(=O)O    		 (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
    41101
    WO9
    ZINC000169627698    		 1 C34 H68 N O8 P InChI=1S/C34H68NO8P/c1-3-
    5-7-9-11-13-14-15-16-17-1
    9-20-22-24-26-33(36)40-30
    -32(31-42-44(38,39)41-29-
    28-35)43-34(37)27-25-23-2
    1-18-12-10-8-6-4-2/h32H,3
    -31,35H2,1-2H3,(H,38,39)/
    t32-/m1/s1;
    YIIGGWPZRIXGNH-JGCGQSQUSA-N    		 CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O
    CCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CCCCC; NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC
    CCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC
    CCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC
    CCC; CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](
    O)(=O)OCCN)OC(=O)CCCCCCCCCCC    		 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
    41102
    WOA
    ZINC000068592537    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-13-
    11-8-5-9-14(12(11)15)10-6
    -3-2-4-7-10/h2-4,6-7,11,1
    3H,5,8-9H2,1H3/t11-/m0/s1;
    PVGKKAFLCYRCCI-NSHDSACASA-N    		 CN[CH]1CCCN(C1=O)c2ccccc2; c2(N1CCCC(NC)
    C1=O)ccccc2; CNC1CCCN(C1=O)c2ccccc2; CN[
    C@H]1CCCN(C1=O)c2ccccc2    		 (3S)-3-(methylamino)-1-phenylpiperidin-2-one
    41103
    WOB    		 1 C15 H8 Cl F6 N O3 InChI=1S/C15H8ClF6NO3/c16
    -8-3-1-7(2-4-8)9-5-10(13(
    24)25)11(15(20,21)22)23-1
    2(9)26-6-14(17,18)19/h1-5
    H,6H2,(H,24,25);
    PHKSVXOVRCUPPF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C
    (=O)O)Cl; FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C
    (=O)O)c1ccc(Cl)cc1; OC(=O)c1cc(c(OCC(F)(
    F)F)nc1C(F)(F)F)c2ccc(Cl)cc2    		 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    41104
    WOC
    CHEMBL3186607
    ZINC000000388596    		 1 C6 H10 O4 InChI=1S/C6H10O4/c1-6(2,5
    (9)10)3-4(7)8/h3H2,1-2H3,
    (H,7,8)(H,9,10);
    GOHPTLYPQCTZSE-UHFFFAOYSA-N    		 O=C(O)C(C)(C)CC(=O)O; CC(C)(CC(O)=O)C(O)
    =O; CC(C)(CC(=O)O)C(=O)O    		 2,2-dimethylbutanedioic acid
    41105
    WOD
    ZINC000062119632    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-2-6(
    1)8-11-9(13-12-8)7-3-4-10
    -5-7/h6-7,10H,1-5H2/t7-/m
    1/s1;
    UHWKRAJPWOGTQP-SSDOTTSWSA-N    		 C1C(CNC1)c3onc(C2CC2)n3; C1CC1c2nc(on2)C
    3CCNC3; C1C[C@H](CN1)c2onc(n2)C3CC3; C1C
    [CH](CN1)c2onc(n2)C3CC3; C1CNC[C@@H]1c2n
    c(no2)C3CC3    		 3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
    41106
    WOE
    CHEMBL1236713    		 2 C11 H10 Cl N3 O InChI=1S/C11H10ClN3O/c1-1
    6-9-5-3-2-4-7(9)8-6-10(12
    )15-11(13)14-8/h2-6H,1H3,
    (H2,13,14,15);
    SYQGHXNIIBJJKO-UHFFFAOYSA-N    		 COc1ccccc1c2cc(nc(n2)N)Cl; COc1ccccc1c2c
    c(Cl)nc(N)n2; Clc2nc(nc(c1c(OC)cccc1)c2)
    N    		 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE
    41107
    WOF    		 1 C23 H29 N7 O6 S InChI=1S/C23H29N7O6S/c1-2
    4-19-11-5-3-2-4-10(11)12-
    13-18(37-21(12)25-19)20(2
    7-28-26-13)29-6-8-30(9-7-
    29)22-16(33)14(31)15(32)1
    7(36-22)23(34)35/h14-17,2
    2,31-33H,2-9H2,1H3,(H,24,
    25)(H,34,35)/t14-,15-,16+
    ,17-,22+/m0/s1;
    DSFGEPIJIZKUTO-YSVRDODPSA-N    		 CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@
    @H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)s
    c3n1)CCCC2; CNc1nc2sc3c(nnnc3c2c4CCCCc14
    )N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]6O)C(O)=O; O=C(O)C1OC(C(O)C(O)C1
    O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c1
    2; CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC
    5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
    ; CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C
    (C(O6)C(=O)O)O)O)O)sc3n1)CCCC2    		 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
    41108
    WOG    		 1 C8 H17 O4 P InChI=1S/C8H17O4P/c1-3-4-
    5-8(2)6-7-12-13(9,10)11/h
    6H,3-5,7H2,1-2H3,(H2,9,10
    ,11)/b8-6+;
    QMNGGLZLXZOOFN-SOFGYWHQSA-N    		 CCCCC(=CCOP(=O)(O)O)C; CCCCC(C)=CCO[P](O
    )(O)=O; OP(O)(=O)OC\C=C(/C)CCCC; CCCC/C(
    =C/COP(=O)(O)O)/C; CCCCC(/C)=C/CO[P](O)(
    O)=O    		 (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate
    41109
    WOH
    CHEMBL5189591    		 2 C19 H27 Cl N4 O5 InChI=1S/C19H27ClN4O5/c1-
    13(2)10-15(22-19(28)29-12
    -14-6-4-3-5-7-14)18(27)23
    -24(17(26)11-20)9-8-16(21
    )25/h3-7,13,15H,8-12H2,1-
    2H3,(H2,21,25)(H,22,28)(H
    ,23,27)/t15-/m0/s1;
    SEDQMDCLDZNPIX-HNNXBMFYSA-N    		 CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)N
    C(=O)OCc1ccccc1; CC(C)CC(C(=O)NN(CCC(=O)
    N)C(=O)CCl)NC(=O)OCc1ccccc1; CC(C)C[CH](
    NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C
    Cl; CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN
    (CCC(N)=O)C(=O)CCl; ClCC(=O)N(CCC(N)=O)N
    C(=O)C(CC(C)C)NC(=O)OCc1ccccc1    		 benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
    41110
    WOI    		 1 C18 H13 F N2 O2 S InChI=1S/C18H13FN2O2S/c1-
    11-15(18(22)23)17(24-14-9
    -7-13(19)8-10-14)21-16(20
    -11)12-5-3-2-4-6-12/h2-10
    H,1H3,(H,22,23);
    RJHSLHDWIDVZDR-UHFFFAOYSA-N    		 Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)
    O; Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3cccc
    c3; Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccc
    cc1    		 4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid
    41111
    WOJ
    ZINC000101638850    		 1 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-6-
    5-9(12(2,10)11)4-3-7(6)8/
    h6-7H,3-5,8H2,1-2H3/t6-,7
    +/m0/s1;
    FRNHPJXWQSBQMR-NKWVEPMBSA-N    		 C[CH]1CN(CC[CH]1N)[S](C)(=O)=O; C[C@H]1C
    N(CC[C@H]1N)S(=O)(=O)C; C[C@H]1CN(CC[C@H
    ]1N)[S](C)(=O)=O; CC1CN(CCC1N)S(C)(=O)=O
    ; CC1CN(CCC1N)S(=O)(=O)C    		 (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine
    41112
    WOK    		 2 C30 H37 F4 N5 O5 S InChI=1S/C30H37F4N5O5S/c1
    -28(2,3)22(38-27(44)30(32
    ,33)34)26(43)39-12-15-19(
    29(15,4)5)20(39)24(42)36-
    17(10-13-8-9-35-23(13)41)
    21(40)25-37-16-11-14(31)6
    -7-18(16)45-25/h6-7,11,13
    ,15,17,19-22,40H,8-10,12H
    2,1-5H3,(H,35,41)(H,36,42
    )(H,38,44)/t13-,15-,17-,1
    9-,20-,21-,22+/m0/s1;
    AVAISVNJDSSFQV-UDQBHXPNSA-N    		 FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC
    1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C
    )(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC
    (=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5c
    c(ccc5s4)F)O)C; CC(C)(C)[CH](NC(=O)C(F)(
    F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)c4sc5ccc(F)cc5n4)C2(C
    )C; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@
    H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](
    C[C@@H]3CCNC3=O)[C@@H](c4nc5cc(ccc5s4)F)
    O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N
    1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5ccc(F)cc5n4)C2(C)
    C    		 (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    Inhibitor TKB-272, hemithioacetal bound form
    41113
    WOL    		 1 C24 H27 N O2 InChI=1S/C24H27NO2/c1-23-
    10-9-17(26)12-16(23)5-6-1
    8-19-7-8-22(27)24(19,2)20
    (13-21(18)23)15-4-3-11-25
    -14-15/h3-4,11-14,18-19,2
    1H,5-10H2,1-2H3/t18-,19-,
    21-,23-,24+/m0/s1;
    XWNGZWLWVUCVNS-ZGJXEWGXSA-N    		 C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4
    (C)C(=C[CH]23)c5cccnc5; O=C1CCC2C3CCC4=C
    C(=O)CCC4(C)C3C=C(c3cccnc3)C21C; C[C@]12
    CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(
    C)C(=C[C@H]23)c5cccnc5; CC12CCC(=O)C=C1C
    CC3C2C=C(C4(C3CCC4=O)C)c5cccnc5; C[C@]12
    CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@
    H]3CCC4=O)C)c5cccnc5    		 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione
    41114
    WOM
    CHEMBL461349
    ZINC000001237662    		 1 C6 H3 Cl3 N2 O2 InChI=1S/C6H3Cl3N2O2/c7-1
    -3(10)2(8)5(9)11-4(1)6(12
    )13/h(H2,10,11)(H,12,13);
    NQQVFXUMIDALNH-UHFFFAOYSA-N    		 Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl; c1(c(c(nc(c
    1Cl)Cl)C(=O)O)Cl)N; c1(N)c(Cl)c(C(O)=O)n
    c(c1Cl)Cl    		 Picloram;
    4-amino-3,5,6-trichloropyridine-2-carboxylic acid
    41115
    WON    		 1 C11 H9 N3 O3 S InChI=1S/C11H9N3O3S/c15-1
    0-7(13-14-11(18)12-10)3-6
    -1-2-8-9(4-6)17-5-16-8/h1
    -2,4H,3,5H2,(H2,12,14,15,
    18);
    ATKLJSCKYYOCDK-UHFFFAOYSA-N    		 c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2; Oc1nc(S)
    nnc1Cc2ccc3OCOc3c2; Oc1nc(S)nnc1Cc1ccc2O
    COc2c1    		 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol
    41116
    WOO
    ZINC000001529206    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6-/m
    0/s1;
    WQZGKKKJIJFFOK-RUTHBDMASA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@@H]
    ([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC[CH
    ]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H]
    1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O; OC1
    C(O)C(OC(O)C1O)CO    		 beta-L-allopyranose;
    beta-L-allose;
    L-allose;
    allose
    41117
    WOP
    ZINC000098209579    		 4 C26 H25 N3 O6 InChI=1S/C26H25N3O6/c1-29
    (15-19-12-13-20-23(35-16-
    34-20)21(19)25(31)32)26(3
    3)28-22(18-10-6-3-7-11-18
    )24(30)27-14-17-8-4-2-5-9
    -17/h2-13,22H,14-16H2,1H3
    ,(H,27,30)(H,28,33)(H,31,
    32)/t22-/m0/s1;
    HIXYFFRMRKDFAZ-QFIPXVFZSA-N    		 CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c
    3ccccc3)C(=O)NCc4ccccc4; CN(Cc1ccc2OCOc2
    c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4c
    cccc4; CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC
    (c3ccccc3)C(=O)NCc4ccccc4; O=C(NCc1ccccc
    1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=
    O)O; CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](
    C(=O)NCc3ccccc3)c4ccccc4    		 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    41118
    WOQ    		 1 C19 H19 N InChI=1S/C19H19N/c1-20-11
    -10-18-16-8-4-2-6-14(16)1
    2-15-7-3-5-9-17(15)19(18)
    13-20/h2-9H,10-13H2,1H3;
    GVPIXRLYKVFFMK-UHFFFAOYSA-N    		 CN1CC2=C(CC1)c1ccccc1Cc1ccccc21; CN1CCC2
    =C(C1)c3ccccc3Cc4c2cccc4; CN1CCC2=C(C1)c
    3ccccc3Cc4ccccc24    		 Setiptiline;
    [4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine;
    Tecipul;
    delta(13b,4a),4a-Carba-mianserin;
    MO-8282;
    ORG-8282
    41119
    WOR
    CHEMBL4979073
    ZINC000042520483    		 1 C11 H18 N2 O3 S InChI=1S/C11H18N2O3S/c1-8
    (2)13(4)17(15,16)12-10-7-
    9(3)5-6-11(10)14/h5-8,12,
    14H,1-4H3;
    NABNRHWXENQDQP-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NS(=O)(=O)N(C)C(C)C)O; Oc1cc
    c(C)cc1NS(=O)(=O)N(C)C(C)C; CC(C)N(C)[S]
    (=O)(=O)Nc1cc(C)ccc1O    		 N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
    41120
    WOS
    CHEMBL3819644
    ZINC000584905738    		 2 C17 H22 N4 O InChI=1S/C17H22N4O/c1-13-
    8-15(20-17(18)9-13)3-2-14
    -10-16(12-19-11-14)21-4-6
    -22-7-5-21/h8-12H,2-7H2,1
    H3,(H2,18,20);
    ILLMLHPSAJJCTB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCOCC3; Cc1c
    c(N)nc(CCc2cncc(c2)N3CCOCC3)c1    		 4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine
    41121
    WOT    		 2 C6 H8 N InChI=1S/C6H7N/c7-6-4-2-1
    -3-5-6/h1-5H,7H2/p+1;
    PAYRUJLWNCNPSJ-UHFFFAOYSA-O    		 [NH3+]c1ccccc1; c1ccc(cc1)[NH3+] phenylazanium
    41122
    WOU    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    0-20-17(26-22-10)15-13-8-
    4-5-9-14(13)27-18(15)21-1
    6(23)11-6-2-3-7-12(11)19(
    24)25/h11-12H,2-9H2,1H3,(
    H,21,23)(H,24,25)/t11-,12
    +/m0/s1;
    DNXAITYNLMDHGE-NWDGAFQWSA-N    		 Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O
    )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@H]3C
    CCC[C@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1)c2
    c3c(sc2NC(=O)C4CCCCC4C(=O)O)CCCC3; Cc1nc
    (on1)c2c3c(sc2NC(=O)[C@H]4CCCC[C@H]4C(=O
    )O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCc
    2c1c1nc(C)no1    		 (1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    41123
    WOV
    CHEMBL1765360
    ZINC000000244514    		 1 C13 H13 N O3 InChI=1S/C13H13NO3/c1-8-3
    -4-9(2)14(8)12-6-5-10(15)
    7-11(12)13(16)17/h3-7,15H
    ,1-2H3,(H,16,17);
    BTNJQFIFTBDRAH-UHFFFAOYSA-N    		 Cc1ccc(n1c2ccc(cc2C(=O)O)O)C; c1(C)ccc(n
    1c2ccc(cc2C(O)=O)O)C; Cc1ccc(C)n1c2ccc(O
    )cc2C(O)=O    		 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
    41124
    WOW
    CHEMBL601500
    ZINC000044460291    		 2 C20 H22 Cl N3 O2 S InChI=1S/C20H22ClN3O2S/c1
    -15-5-3-4-6-17(15)13-24(1
    8-8-7-16(12-22)20(21)11-1
    8)19-9-10-23(14-19)27(2,2
    5)26/h3-8,11,19H,9-10,13-
    14H2,1-2H3/t19-/m0/s1;
    OTRAFCFYTZJLKH-IBGZPJMESA-N    		 Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3c
    cc(C#N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)C
    l)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C; Cc1cc
    ccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C
    #N)c(Cl)c3; Cc1ccccc1CN(c2ccc(c(c2)Cl)C#
    N)C3CCN(C3)S(=O)(=O)C; O=S(=O)(N3CCC(N(c
    1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C    		 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile
    41125
    WOX    		 4 C19 H18 F2 N2 O2 S InChI=1S/C19H18F2N2O2S/c1
    -12-6-9-26-17(12)16-10-19
    (25-22-16)7-3-8-23(18(19)
    24)11-13-14(20)4-2-5-15(1
    3)21/h2,4-6,9H,3,7-8,10-1
    1H2,1H3/t19-/m0/s1;
    GPXGFQYVEMPROU-IBGZPJMESA-N    		 Cc1ccsc1C2=NOC3(C2)CCCN(C3=O)Cc4c(cccc4F
    )F; Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc
    4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(
    F)cccc4F)C3=O)C2; Cc1ccsc1C2=NO[C@]3(C2)
    CCCN(C3=O)Cc4c(cccc4F)F    		 (5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
    41126
    WOY
    ZINC000039053702    		 3 C6 H7 N3 InChI=1S/C6H7N3/c1-2-8-6-
    5(1)3-7-4-9-6/h3-4H,1-2H2
    ,(H,7,8,9);
    PANGDCFLXUDHDI-UHFFFAOYSA-N    		 n2c1NCCc1cnc2; c1c2c(ncn1)NCC2; C1Cc2cnc
    nc2N1    		 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
    41127
    WOZ    		 1 C27 H24 O7 InChI=1S/C27H24O7/c1-11-5
    -13(28)9-18-19(11)25-20-1
    2(10-27(4,33-18)34-25)6-1
    5-22(23(20)31)24(32)21-16
    (26(15,2)3)7-14(29)8-17(2
    1)30/h5-9,25,28-31H,10H2,
    1-4H3/t25-,27-/m0/s1;
    MDUGEFRGUDVHQH-BDYUSTAISA-N    		 Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H]
    (O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C; Cc1cc
    (cc2c1C3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)
    C5(C)C)CC(O2)(O3)C)O; Cc1cc(O)cc2OC3(C)C
    c4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O
    )C5(C)C; Cc1cc(O)cc2O[C]3(C)Cc4cc5c(c(O)
    c4[CH](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C;
    Cc1cc(cc2c1[C@H]3c4c(cc5c(c4O)C(=O)c6c(
    cc(cc6O)O)C5(C)C)C[C@@](O2)(O3)C)O    		 (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
    41128
    WP0    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    0-20-17(26-22-10)15-13-8-
    4-5-9-14(13)27-18(15)21-1
    6(23)11-6-2-3-7-12(11)19(
    24)25/h11-12H,2-9H2,1H3,(
    H,21,23)(H,24,25)/t11-,12
    +/m1/s1;
    DNXAITYNLMDHGE-NEPJUHHUSA-N    		 Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O
    )sc4CCCCc24; Cc1noc(n1)c2c(NC(=O)[C@@H]3
    CCCC[C@@H]3C(O)=O)sc4CCCCc24; Cc1nc(on1)
    c2c3c(sc2NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)
    CCCC3; Cc1nc(on1)c2c3c(sc2NC(=O)C4CCCCC4
    C(=O)O)CCCC3; O=C(O)C1CCCCC1C(=O)Nc1sc2C
    CCCc2c1c1nc(C)no1    		 (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    41129
    WP1
    ZINC000013466591    		 2 C11 H13 N O2 InChI=1S/C11H13NO2/c1-11(
    2)6-7-4-3-5-8(10(12)13)9(
    7)14-11/h3-5H,6H2,1-2H3,(
    H2,12,13);
    XEJUYZUPHDEACN-UHFFFAOYSA-N    		 CC1(Cc2cccc(c2O1)C(=O)N)C; CC1(C)Cc2cccc
    (C(N)=O)c2O1; C1C(C)(C)Oc2c1cccc2C(N)=O    		 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
    41130
    WP2    		 4 C18 H16 F2 N2 O2 S InChI=1S/C18H16F2N2O2S/c1
    -11-5-8-25-16(11)15-9-18(
    24-21-15)6-7-22(17(18)23)
    10-12-13(19)3-2-4-14(12)2
    0/h2-5,8H,6-7,9-10H2,1H3/
    t18-/m0/s1;
    LDAZTXWVKWXAJU-SFHVURJKSA-N    		 Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc
    4F)F; Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)ccc
    c4F)C3=O)C2; Cc1ccsc1C2=NO[C]3(CCN(Cc4c(
    F)cccc4F)C3=O)C2; Cc1ccsc1C2=NOC3(C2)CCN
    (C3=O)Cc4c(cccc4F)F    		 (5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
    41131
    WP3    		 4 C20 H18 F N7 O2 InChI=1S/C20H18FN7O2/c1-2
    6(2)19(30)14-10-22-27(3)1
    7(14)18(29)24-16-7-8-28-1
    1-15(23-20(28)25-16)12-5-
    4-6-13(21)9-12/h4-11H,1-3
    H3,(H,23,24,25,29);
    XMEJNTAYTXPCRY-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccc
    c(F)c1)N(C)C; Cn1c(c(cn1)C(=O)N(C)C)C(=O
    )Nc2ccn3cc(nc3n2)c4cccc(c4)F; CN(C)C(=O)
    c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)
    c4    		 N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
    41132
    WP4
    ZINC000022129858    		 0 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
    -/m1/s1;
    NFLXIAUKMQBTMN-LLVKDONJSA-N    		 c1ccc(cc1)CNC2CCNC2; C1C[CH](CN1)NCc2ccc
    cc2; c1cc(ccc1)CNC2CCNC2; C1C[C@H](CN1)N
    Cc2ccccc2; c1ccc(cc1)CN[C@@H]2CCNC2    		 (3R)-N-benzylpyrrolidin-3-amine
    41133
    WP5
    ZINC000000655345    		 4 C18 H17 Br N2 O2 InChI=1S/C18H17BrN2O2/c1-
    12-20-16-9-8-14(19)10-15(
    16)18(13-6-4-3-5-7-13)21(
    12)11-17(22)23-2/h3-10,18
    H,11H2,1-2H3/t18-/m0/s1;
    ZWSKQYINLNUCMK-SFHVURJKSA-N    		 COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1
    C; Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)O
    C)C; CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3
    )Br; COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)c
    cc3N=C1C; CC1=Nc2ccc(cc2[C@@H](N1CC(=O)O
    C)c3ccccc3)Br    		 METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE
    41134
    WP6
    ZINC000058650382    		 4 C22 H19 Cl N2 InChI=1S/C22H19ClN2/c1-16
    -24-21-13-12-19(23)14-20(
    21)22(18-10-6-3-7-11-18)2
    5(16)15-17-8-4-2-5-9-17/h
    2-14,22H,15H2,1H3/t22-/m0
    /s1;
    HYYQDTGAVFYWEW-QFIPXVFZSA-N    		 CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4cc
    ccc4; Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4c
    cccc4)C; CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4c
    cccc4)Cl; CC1=Nc2ccc(cc2[C@@H](N1Cc3cccc
    c3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1
    Cc3ccccc3)c4ccccc4    		 (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
    41135
    WP7
    ZINC000058650384    		 4 C26 H27 Cl N4 O2 InChI=1S/C26H27ClN4O2/c1-
    19-28-23-10-9-21(27)18-22
    (23)25(20-6-3-2-4-7-20)31
    (19)16-13-29-11-14-30(15-
    12-29)26(32)24-8-5-17-33-
    24/h2-10,17-18,25H,11-16H
    2,1H3/t25-/m0/s1;
    LZBVDXKZVXPKHV-VWLOTQADSA-N    		 CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccc
    o4)c5ccccc5)Cl; O=C(N4CCN(CCN3C(=Nc1ccc(
    Cl)cc1C3c2ccccc2)C)CC4)c5occc5; CC1=Nc2c
    cc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)
    c5ccccc5)Cl; CC1=Nc2ccc(Cl)cc2[CH](N1CCN
    3CCN(CC3)C(=O)c4occc4)c5ccccc5; CC1=Nc2c
    cc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occ
    c4)c5ccccc5    		 (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
    41136
    WP8
    ZINC000000116706    		 1 C12 H14 Cl N3 O2 S InChI=1S/C12H14ClN3O2S/c1
    -8-7-11(9(2)6-10(8)13)19(
    17,18)15-12-4-5-14-16(12)
    3/h4-7,15H,1-3H3;
    ZWMLTZRACFJOBJ-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C; Cc1c
    c(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C; Cn1nccc1
    N[S](=O)(=O)c2cc(C)c(Cl)cc2C    		 4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
    41137
    WP9    		 0 C21 H33 N4 O9 P S InChI=1S/C21H33N4O9PS/c1-
    21(2,13-34-35(31,32)33-12
    -14(22)11-26)18(28)19(29)
    25-8-7-17(27)24-9-10-36-2
    0(30)15-5-3-4-6-16(15)23/
    h3-6,11,14,18,28H,7-10,12
    -13,22-23H2,1-2H3,(H,24,2
    7)(H,25,29)(H,31,32)/t14-
    ,18+/m1/s1;
    CMCFYAYZTKTCDB-KDOFPFPSSA-N    		 CC(C)(COP(=O)(O)OCC(C=O)N)C(C(=O)NCCC(=O
    )NCCSC(=O)c1ccccc1N)O; CC(C)(CO[P](O)(=O
    )OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCC
    SC(=O)c1ccccc1N; CC(C)(CO[P](O)(=O)OC[CH
    ](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c
    cccc1N; CC(C)(COP(=O)(O)OC[C@@H](C=O)N)[
    C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
    41138
    WPA
    ZINC000032144200    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    9(8(11)10(12)13)7-5-3-2-4
    -6-7/h2-6,8-9H,11H2,1H3,(
    H,12,13)/t8-,9+/m0/s1;
    KKXIHXAQVMPMHW-DTWKUNHWSA-N    		 COC(c1ccccc1)C(C(=O)O)N; CO[CH]([CH](N)C
    (O)=O)c1ccccc1; O=C(O)C(N)C(OC)c1ccccc1;
    CO[C@H](c1ccccc1)[C@@H](C(=O)O)N; CO[C@
    @H]([C@H](N)C(O)=O)c1ccccc1    		 (betaR)-beta-methoxy-L-phenylalanine
    41139
    WPB    		 1 C22 H20 F N5 O2 InChI=1S/C22H20FN5O2/c1-1
    2-8-15(27-22(30)19(29)13-
    4-3-5-14(23)9-13)6-7-16(1
    2)17-10-28(2)21-18(17)20(
    24)25-11-26-21/h3-11,19,2
    9H,1-2H3,(H,27,30)(H2,24,
    25,26)/t19-/m1/s1;
    HLLGQFADOTVZQN-LJQANCHMSA-N    		 Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc
    (N)c32)c(C)c1; Cc1cc(ccc1c2cn(c3c2c(ncn3
    )N)C)NC(=O)[C@@H](c4cccc(c4)F)O; Cc1cc(c
    cc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4
    )F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)
    c3)cc2C)c4c(N)ncnc14; Cn1cc(c2ccc(NC(=O)
    [C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14    		 (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
    41140
    WPC    		 2 C32 H16 Fe N8 InChI=1S/C32H16N8.Fe/c1-2
    -10-18-17(9-1)25-33-26(18
    )38-28-21-13-5-6-14-22(21
    )30(35-28)40-32-24-16-8-7
    -15-23(24)31(36-32)39-29-
    20-12-4-3-11-19(20)27(34-
    29)37-25;/h1-16H;/q-2;+4;
    OZJJLOPWWRQASN-UHFFFAOYSA-N    		 N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[
    N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N7
    8)c9ccccc9%10)cccc%12; c1ccc2c(c1)c3nc-4
    [n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]
    9c(n8)-c2c1cccc2)-c1c4cccc1; c1ccc2c(c1)
    C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[
    N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12cc
    ccc4%12; c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6
    n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%
    10)c%11ccccc6%11)c%12ccccc4%12    		 [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron;
    Phthalocyanine containing Fe
    41141
    WPD    		 4 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-14-15(17(22)25-19(23)24
    -14)29-8-4-7-28-12-6-3-5-
    11(9-12)10-13(16(20)21)18
    (26)27/h3,5-6,9,13,16H,2,
    4,7-8,10H2,1H3,(H,26,27)(
    H4,22,23,24,25)/t13-/m1/s
    1;
    QMHPAIITCHQDEY-CYBMUJFWSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@H](
    C(F)F)C(=O)O; c1(c(CC)nc(N)nc1N)OCCCOc2c
    ccc(CC(C(F)F)C(=O)O)c2; CCc1nc(N)nc(N)c1
    OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2; CCc1c
    (c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=
    O)O; CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@H](
    C(F)F)C(O)=O)c2    		 (2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    41142
    WPE
    ZINC000058650442    		 4 C22 H20 Cl N3 O2 InChI=1S/C22H20ClN3O2/c1-
    15-25-19-10-9-17(23)14-18
    (19)21(16-6-3-2-4-7-16)26
    (15)12-11-24-22(27)20-8-5
    -13-28-20/h2-10,13-14,21H
    ,11-12H2,1H3,(H,24,27)/t2
    1-/m0/s1;
    IPLMZBHGWQTVKV-NRFANRHFSA-N    		 CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3)
    c4ccccc4; CC1=Nc2ccc(cc2C(N1CCNC(=O)c3cc
    co3)c4ccccc4)Cl; CC1=Nc2ccc(Cl)cc2[C@@H]
    (N1CCNC(=O)c3occc3)c4ccccc4; CC1=Nc2ccc(
    cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl;
    O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c
    4occc4    		 N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE
    41143
    WPF
    ZINC000058649953    		 4 C21 H26 Cl N3 InChI=1S/C21H26ClN3/c1-15
    -6-8-17(9-7-15)21-19-14-1
    8(22)10-11-20(19)23-16(2)
    25(21)13-5-12-24(3)4/h6-1
    1,14,21H,5,12-13H2,1-4H3/
    t21-/m0/s1;
    RZVYHDCYMAMDJY-NRFANRHFSA-N    		 Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C
    )C)Cl; CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(C
    l)ccc3N=C1C; CN(C)CCCN1[C@@H](c2ccc(C)cc
    2)c3cc(Cl)ccc3N=C1C; Clc2ccc1N=C(N(C(c1c
    2)c3ccc(cc3)C)CCCN(C)C)C; Cc1ccc(cc1)C2c
    3cc(ccc3N=C(N2CCCN(C)C)C)Cl    		 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
    41144
    WPG
    CHEMBL4277753    		 4 C14 H22 N6 O10 P2 InChI=1S/C14H22N6O10P2/c1
    5-14-17-12-11(13(23)18-14
    )16-6-20(12)7-3-19(9(21)1
    -2-31(24,25)26)4-8(7)30-5
    -10(22)32(27,28)29/h6-8,1
    0,22H,1-5H2,(H2,24,25,26)
    (H2,27,28,29)(H3,15,17,18
    ,23)/t7-,8-,10-/m1/s1;
    RBYFDIJTTUISNF-NQMVMOMDSA-N    		 c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O
    )O)CN(C3)C(=O)CCP(O)(O)=O; c1nc2c(n1C3CN
    (CC3OCC(O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C
    @H](O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]
    3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3
    OC[C@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O    		 (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid;
    [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
    41145
    WPH
    CHEMBL2398657
    ZINC000068246015    		 1 C31 H32 N6 O3 InChI=1S/C31H32N6O3/c1-37
    (2)18-19-39-26-14-10-23(1
    1-15-26)28-20-27-29(33-21
    -34-30(27)40-28)32-17-16-
    22-8-12-25(13-9-22)36-31(
    38)35-24-6-4-3-5-7-24/h3-
    15,20-21H,16-19H2,1-2H3,(
    H,32,33,34)(H2,35,36,38);
    GJFJLQXYFZSVOD-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4cc
    c(cc4)NC(=O)Nc5ccccc5; CN(C)CCOc1ccc(cc1
    )c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)
    c3c2; O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc
    4oc(cc34)c5ccc(OCCN(C)C)cc5    		 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
    41146
    WPI
    ZINC000022450990    		 9 C33 H48 N2 O6 InChI=1S/C33H48N2O6/c1-36
    -28-22-26(23-29(37-2)32(2
    8)40-5)14-9-7-11-16-34-18
    -13-19-35(21-20-34)17-12-
    8-10-15-27-24-30(38-3)33(
    41-6)31(25-27)39-4/h9-10,
    14-15,22-25H,7-8,11-13,16
    -21H2,1-6H3/b14-9+,15-10+;
    JXXCDAKRSXICGM-AOEKMSOUSA-N    		 COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=
    Cc3cc(c(c(c3)OC)OC)OC; COc1cc(\C=C\CCCN2
    CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc
    (OC)c1OC; O(c1cc(cc(OC)c1OC)\C=C/CCCN3CC
    CN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C; C
    Oc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(
    OC)c3)CC2)cc(OC)c1OC; COc1cc(cc(c1OC)OC)
    C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)
    OC)OC    		 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
    41147
    WPJ    		 1 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-14-15(17(22)25-19(23)24
    -14)29-8-4-7-28-12-6-3-5-
    11(9-12)10-13(16(20)21)18
    (26)27/h3,5-6,9,13,16H,2,
    4,7-8,10H2,1H3,(H,26,27)(
    H4,22,23,24,25)/t13-/m0/s
    1;
    QMHPAIITCHQDEY-ZDUSSCGKSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H]
    (C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2cc
    cc(C[CH](C(F)F)C(O)=O)c2; CCc1nc(N)nc(N)
    c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2; C
    Cc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O
    )c2)N; CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)
    CC(C(F)F)C(=O)O    		 (2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    41148
    WPK
    CHEMBL1430414
    ZINC000013656634    		 1 C7 H4 Cl F N2 InChI=1S/C7H4ClFN2/c8-4-1
    -6-7(2-5(4)9)11-3-10-6/h1
    -3H,(H,10,11);
    YITVVUARATZCAT-UHFFFAOYSA-N    		 Fc1cc2nc[nH]c2cc1Cl; Fc1cc2nc[NH]c2cc1Cl
    ; c1c2c(cc(c1Cl)F)nc[nH]2    		 6-chloro-5-fluoro-1H-benzimidazole
    41149
    WPL    		 3 C8 H14 O5 InChI=1S/C8H14O5/c1-4-2-8
    (13,7(11)12)3-5(9)6(4)10/
    h4-6,9-10,13H,2-3H2,1H3,(
    H,11,12)/t4-,5+,6+,8-/m0/
    s1;
    NMVUNDOHFYILSF-FJDLHZNMSA-N    		 CC1CC(CC(C1O)O)(C(=O)O)O; C[C@H]1C[C@](C
    [C@H]([C@@H]1O)O)(C(=O)O)O; C[CH]1C[C](O
    )(C[CH](O)[CH]1O)C(O)=O; C[C@H]1C[C@](O)
    (C[C@@H](O)[C@@H]1O)C(O)=O    		 (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
    41150
    WPM    		 16 C17 H19 N5 O4 S InChI=1S/C17H19N5O4S/c1-1
    1-6-12-9-18-20-17(12)14(7
    -11)27(25,26)22(3)10-15(2
    3)19-13-4-5-21(2)16(24)8-
    13/h4-9H,10H2,1-3H3,(H,18
    ,20)(H,19,23);
    PMYKBSXBMRYDGS-UHFFFAOYSA-N    		 Cc1cc2cn[nH]c2c(c1)S(=O)(=O)N(C)CC(=O)NC
    3=CC(=O)N(C=C3)C; CN(CC(=O)NC1=CC(=O)N(C
    )C=C1)[S](=O)(=O)c2cc(C)cc3cn[nH]c23; C3
    (N(C)C=CC(NC(CN(C)S(c2cc(cc1cnnc12)C)(=O
    )=O)=O)=C3)=O    		 N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide
    41151
    WPO    		 8 C13 H18 N5 O7 P InChI=1S/C13H18N5O7P/c1-2
    -3-23-26(21,22)24-4-7-9(1
    9)10(20)13(25-7)18-6-17-8
    -11(14)15-5-16-12(8)18/h2
    ,5-7,9-10,13,19-20H,1,3-4
    H2,(H,21,22)(H2,14,15,16)
    /t7-,9-,10-,13-/m1/s1;
    LNGYCTNQUWBENP-QYVSTXNMSA-N    		 O=P(O)(OCC=C)OCC1OC(n2cnc3c(N)ncnc32)C(O
    )C1O; C=CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[P](O)(=O)OCC=C)[CH](O)[CH]3O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC=C)
    [C@@H](O)[C@H]3O; C=CCOP(=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
    41152
    WPP
    CHEMBL702
    DB00319
    ZINC000003913937    		 2 C23 H27 N5 O7 S InChI=1S/C23H27N5O7S/c1-4
    -26-10-11-27(19(32)18(26)
    31)22(35)25-13(12-8-6-5-7
    -9-12)16(29)24-14-17(30)2
    8-15(21(33)34)23(2,3)36-2
    0(14)28/h5-9,13-15,20H,4,
    10-11H2,1-3H3,(H,24,29)(H
    ,25,35)(H,33,34)/t13-,14-
    ,15+,20-/m1/s1;
    IVBHGBMCVLDMKU-GXNBUGAJSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C
    (=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C
    )C(=O)O; O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccc
    cc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C;
    CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O
    )NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O; CCN1CCN
    (C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH]
    (N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O; CCN1C
    CN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(
    C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=
    O    		 Piperacillin;
    (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    41153
    WPQ    		 1 C14 H15 N O5 S InChI=1S/C14H15NO5S/c1-2-
    20-14(19)10-6-7-21-12(10)
    15-11(16)8-4-3-5-9(8)13(1
    7)18/h6-7H,2-5H2,1H3,(H,1
    5,16)(H,17,18);
    RJIGDIKBHOJJOS-UHFFFAOYSA-N    		 CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(=O)O; C
    COC(=O)c1ccsc1NC(=O)C=1CCCC=1C(=O)O; CCO
    C(=O)c1ccsc1NC(=O)C2=C(CCC2)C(O)=O    		 2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41154
    WPR    		 1 C20 H20 N6 InChI=1S/C20H20N6/c1-12-1
    8(13(2)26(25-12)10-14-3-4
    -14)16-7-15(8-21-9-16)17-
    5-6-22-20-19(17)23-11-24-
    20/h5-9,11,14H,3-4,10H2,1
    -2H3,(H,22,23,24);
    AGXHDPYHRCHDBA-UHFFFAOYSA-N    		 Cc1c(c(n(n1)CC2CC2)C)c3cc(cnc3)c4ccnc5c4
    [nH]cn5; Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4
    ccnc5nc[nH]c45    		 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine
    41155
    WPS
    ZINC000004353708    		 2 C5 H6 N4 InChI=1S/C5H6N4/c1-3-4(2-
    6)5(7)9-8-3/h1H3,(H3,7,8,
    9);
    CRRHJAMDQMQGKG-UHFFFAOYSA-N    		 Cc1n[nH]c(N)c1C#N; Cc1c(c([nH]n1)N)C#N;
    n1nc(c(C#N)c1N)C    		 5-amino-3-methyl-1H-pyrazole-4-carbonitrile
    41156
    WPT
    CHEMBL207881
    ZINC000013831241    		 1 C22 H21 N O3 InChI=1S/C22H21NO3/c24-22
    (25)14-11-17-9-12-19(13-1
    0-17)23-16-18-5-4-8-21(15
    -18)26-20-6-2-1-3-7-20/h1
    -10,12-13,15,23H,11,14,16
    H2,(H,24,25);
    DGENZVKCTGIDRZ-UHFFFAOYSA-N    		 O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1;
    c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O
    )O; OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)
    cc1    		 3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
    41157
    WPU    		 1 C11 H8 Cl2 N2 O2 S InChI=1S/C11H8Cl2N2O2S/c1
    2-6-2-1-5(3-7(6)13)10-15-
    8(4-18-10)9(16)14-11(15)1
    7/h1-3,8,10H,4H2,(H,14,16
    ,17)/t8-,10-/m1/s1;
    ILQMZMXREJZGHA-PSASIEDQSA-N    		 Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O
    ; c1cc(c(cc1[C@@H]2N3[C@H](CS2)C(=O)NC3=
    O)Cl)Cl; Clc1ccc(cc1Cl)[CH]2SC[CH]3N2C(=
    O)NC3=O; Clc1ccc(cc1Cl)C1SCC2C(=O)NC(=O)
    N12; c1cc(c(cc1C2N3C(CS2)C(=O)NC3=O)Cl)C
    l    		 (3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione
    41158
    WPV
    ZINC000012370809    		 1 C6 H7 Br N2 InChI=1S/C6H7BrN2/c7-6-1-
    5(2-8)3-9-4-6/h1,3-4H,2,8
    H2;
    OQUHYNMITHDQLD-UHFFFAOYSA-N    		 c1c(cncc1Br)CN; n1cc(cc(c1)Br)CN; NCc1cn
    cc(Br)c1    		 1-(5-bromopyridin-3-yl)methanamine
    41159
    WPX    		 1 C23 H22 F N5 O2 InChI=1S/C23H22FN5O2/c1-1
    2-9-16(28-23(31)20(30)14-
    5-4-6-15(24)10-14)7-8-17(
    12)18-11-29(3)22-19(18)21
    (25)26-13(2)27-22/h4-11,2
    0,30H,1-3H3,(H,28,31)(H2,
    25,26,27)/t20-/m1/s1;
    NZUZHCPIKAILKT-HXUWFJFHSA-N    		 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C
    (c4cccc(c4)F)O; Fc1cccc(c1)C(O)C(=O)Nc1c
    cc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1; Cn1cc(
    c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c
    (N)nc(C)nc14; Cn1cc(c2ccc(NC(=O)[CH](O)c
    3cccc(F)c3)cc2C)c4c(N)nc(C)nc14; Cc1cc(c
    cc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c
    4cccc(c4)F)O    		 (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
    41160
    WPY
    ZINC000000125033    		 1 C5 H6 N2 O S InChI=1S/C5H6N2OS/c1-4(8)
    7-5-6-2-3-9-5/h2-3H,1H3,(
    H,6,7,8);
    WXPLRSVMGRAIGW-UHFFFAOYSA-N    		 n1c(NC(=O)C)scc1; CC(=O)Nc1nccs1; CC(=O)
    Nc1sccn1    		 N-(1,3-thiazol-2-yl)acetamide
    41161
    WPZ
    CHEMBL1533462
    ZINC000015986903    		 1 C10 H9 N3 O InChI=1S/C10H9N3O/c1-7-10
    (14)11-9(13-12-7)8-5-3-2-
    4-6-8/h2-6H,1H3,(H,11,13,
    14);
    GQOHHBLOVGBIIF-UHFFFAOYSA-N    		 Oc1nc(nnc1C)c1ccccc1; Cc1c(nc(nn1)c2cccc
    c2)O; Cc1nnc(nc1O)c2ccccc2    		 6-methyl-3-phenyl-1,2,4-triazin-5-ol
    41162
    WQ1
    ZINC000001656171    		 1 C7 H9 N O InChI=1S/C7H9NO/c1-6-2-3-
    8-4-7(6)5-9/h2-4,9H,5H2,1
    H3;
    YZWSTKQAGIQVJK-UHFFFAOYSA-N    		 Cc1ccncc1CO; n1cc(CO)c(cc1)C (4-methylpyridin-3-yl)methanol
    41163
    WQ2    		 1 C24 H22 F3 N5 O2 InChI=1S/C24H22F3N5O2/c1-
    12-9-16(31-23(34)20(33)14
    -5-4-6-15(10-14)24(25,26)
    27)7-8-17(12)18-11-32(3)2
    2-19(18)21(28)29-13(2)30-
    22/h4-11,20,33H,1-3H3,(H,
    31,34)(H2,28,29,30)/t20-/
    m1/s1;
    GSRBTRZCHOMAAI-HXUWFJFHSA-N    		 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[
    C@@H](c4cccc(c4)C(F)(F)F)O; Cc1cc(ccc1c2
    cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C
    (F)(F)F)O; Cn1cc(c2ccc(NC(=O)[CH](O)c3cc
    cc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14; FC(
    F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3
    nc(C)nc(N)c32)c(C)c1; Cn1cc(c2ccc(NC(=O)
    [C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc
    (C)nc14    		 (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
    41164
    WQ3    		 1 C16 H14 Cl N3 O4 InChI=1S/C16H14ClN3O4/c1-
    8-18-15(24-20-8)12-6-5-9(
    17)7-13(12)19-14(21)10-3-
    2-4-11(10)16(22)23/h5-7H,
    2-4H2,1H3,(H,19,21)(H,22,
    23);
    ITTMFAALHYWDBB-UHFFFAOYSA-N    		 Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)
    O)Cl; Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCC
    C=1C(=O)O; Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C
    3=C(CCC3)C(O)=O    		 2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41165
    WQ4
    ZINC000000335545    		 1 C5 H5 N3 O InChI=1S/C5H5N3O/c1-3-8-4
    (2-6)5(7)9-3/h7H2,1H3;
    OVIXKBXQNCJGDG-UHFFFAOYSA-N    		 Cc1nc(c(o1)N)C#N; N#Cc1c(oc(n1)C)N; Cc1o
    c(N)c(n1)C#N    		 5-amino-2-methyl-1,3-oxazole-4-carbonitrile
    41166
    WQ6    		 1 C20 H27 N5 O3 S InChI=1S/C20H27N5O3S/c1-1
    4-4-3-9-25(14)19(26)15-5-
    6-16-13-21-20(23-18(16)12
    -15)22-17-7-10-24(11-8-17
    )29(2,27)28/h5-6,12-14,17
    H,3-4,7-11H2,1-2H3,(H,21,
    22,23)/t14-/m0/s1;
    YDWWYYKRPBLWJY-AWEZNQCLSA-N    		 C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S
    ](C)(=O)=O)nc3c2; O=S(C)(=O)N1CCC(Nc2nc3
    cc(ccc3cn2)C(=O)N2CCCC2C)CC1; CC1CCCN1C(
    =O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C
    ; C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CC
    N(CC4)S(=O)(=O)C; C[CH]1CCCN1C(=O)c2ccc3
    cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2    		 (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
    41167
    WQ7
    CHEMBL4578665
    ZINC000022220049    		 1 C7 H10 N2 O InChI=1S/C7H10N2O/c8-4-6-
    9-5-2-1-3-7(9)10/h1-3,5H,
    4,6,8H2;
    IZSOENLZRWXCER-UHFFFAOYSA-N    		 NCCN1C(C=CC=C1)=O; C1=CC(=O)N(C=C1)CCN;
    NCCN1C=CC=CC1=O    		 1-(2-aminoethyl)pyridin-2(1H)-one
    41168
    WQ8    		 1 C15 H15 N O2 S InChI=1S/C15H15NO2S/c17-1
    5(18)13-9-6-5-8(7-9)12(13
    )14-16-10-3-1-2-4-11(10)1
    9-14/h1-4,8-9,12-13H,5-7H
    2,(H,17,18)/t8-,9+,12+,13
    +/m0/s1;
    SEAHMXJMFDLNIE-HIAZDOBYSA-N    		 c1ccc2c(c1)nc(s2)[C@@H]3[C@H]4CC[C@H](C4
    )[C@H]3C(=O)O; OC(=O)[CH]1[CH]2CC[CH](C2
    )[CH]1c3sc4ccccc4n3; OC(=O)[C@@H]1[C@@H]
    2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3; c1ccc2
    c(c1)nc(s2)C3C4CCC(C4)C3C(=O)O; O=C(O)C1
    C2CCC(C2)C1c1nc2ccccc2s1    		 (1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
    41169
    WQA
    ZINC000018556296    		 1 C6 H6 N4 InChI=1S/C6H6N4/c7-5-1-4-
    2-9-10-6(4)8-3-5/h1-3H,7H
    2,(H,8,9,10);
    OVICNYHPCJRQEY-UHFFFAOYSA-N    		 n1c2c(cc(N)c1)cnn2; c1c2c[nH]nc2ncc1N; N
    c1cnc2n[nH]cc2c1    		 2H-pyrazolo[3,4-b]pyridin-5-amine
    41170
    WQB    		 2 C21 H23 F6 N O3 S InChI=1S/C21H23F6NO3S/c1-
    2-3-4-8-15-28(32(30,31)18
    -9-6-5-7-10-18)17-13-11-1
    6(12-14-17)19(29,20(22,23
    )24)21(25,26)27/h5-7,9-14
    ,29H,2-4,8,15H2,1H3;
    SASBEAQTFLSSHQ-UHFFFAOYSA-N    		 CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
    )S(=O)(=O)c2ccccc2; CCCCCCN(c1ccc(cc1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
    ; O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F
    )F)C(F)(F)F)c1ccccc1    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
    41171
    WQC    		 1 C12 H11 N O3 S2 InChI=1S/C12H11NO3S2/c1-1
    6-8-3-2-4-9(5-8)17-7-11-1
    3-10(6-18-11)12(14)15/h2-
    6H,7H2,1H3,(H,14,15);
    UBUTXTKFOKXVRZ-UHFFFAOYSA-N    		 COc1cccc(SCc2scc(n2)C(O)=O)c1; COc1cccc(
    c1)SCc2nc(cs2)C(=O)O; O=C(O)c1csc(CSc2cc
    cc(OC)c2)n1    		 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid
    41172
    WQD
    ZINC000030730266    		 2 C15 H23 N3 O16 P2 InChI=1S/C15H23N3O16P2/c1
    9-5-16-6-3-30-14(12(24)9(
    6)21)33-36(28,29)34-35(26
    ,27)31-4-7-10(22)11(23)13
    (32-7)18-2-1-8(20)17-15(1
    8)25/h1-2,5-7,9-14,21-24H
    ,3-4H2,(H,16,19)(H,26,27)
    (H,28,29)(H,17,20,25)/t6-
    ,7+,9-,10+,11+,12+,13+,14
    +/m0/s1;
    QGYFHZBDXXNYAX-RTXATJJPSA-N    		 C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C
    (O2)N3C=CC(=O)NC3=O)O)O)O)O)NC=O; C1[C@@
    H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)
    (O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)O)O)NC=O; O[CH]1[CH](O)[CH
    ](OC[CH]1NC=O)O[P](O)(=O)O[P](O)(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O;
    C(OP(OP(O)(=O)OC1C(O)C(O)C(NC=O)CO1)(=O)
    O)C3C(C(O)C(N2C=CC(NC2=O)=O)O3)O; O[C@@H
    ]1[C@@H](O)[C@H](OC[C@@H]1NC=O)O[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)N3C=CC(=O)NC3=O    		 UDP-4-deoxy-4-formamido-beta-L-arabinopyranose;
    [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S})-5-formamido-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    41173
    WQF    		 7 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-4,10,14-15H,1,5-
    6H2,2H3,(H,16,17)(H2,18,1
    9,20)/t10-/m0/s1;
    HVUNMKYNYWDWQK-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O
    )c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=
    C)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C=C)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)
    O)CN[C@@H](C=C)C(=O)O)O; Oc1c(CNC(C=C)C(
    =O)O)c(cnc1C)COP(=O)(O)O    		 (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
    41174
    WQG
    CHEMBL266540
    ZINC000017970819    		 3 C8 H6 N2 O InChI=1S/C8H6N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    H,(H,9,10,11);
    QMNUDYFKZYBWQX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC=N2; N2C=Nc1c(cccc1)C2
    =O; O=C1NC=Nc2ccccc12    		 quinazolin-4(3H)-one
    41175
    WQH    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-11-
    7-8-12(10-15-16-18-19-17-
    15)9-14(11)20-13-5-3-2-4-
    6-13/h2-9H,10H2,1H3,(H,16
    ,17,18,19);
    VNKDKYCIFGXJHT-UHFFFAOYSA-N    		 Cc1ccc(cc1Oc1ccccc1)Cc1nnn[NH]1; Cc1ccc(
    Cc2[nH]nnn2)cc1Oc3ccccc3; Cc1ccc(cc1Oc2c
    cccc2)Cc3[nH]nnn3    		 5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole
    41176
    WQJ
    ZINC000034478730    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c9-7-3-
    6-5-11-2-1-8(6)10-4-7/h3-
    4H,1-2,5,9H2;
    MDASSZXVCIBITR-UHFFFAOYSA-N    		 Nc1cnc2CCOCc2c1; Nc2cnc1CCOCc1c2; c1c(cn
    c2c1COCC2)N    		 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine
    41177
    WQK    		 1 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-1
    4-11-18(31(29,30)23-3)8-9
    -19(14)25-22-24-13-17-7-6
    -16(12-20(17)26-22)21(28)
    27-10-4-5-15(27)2/h6-9,11
    -13,15,23H,4-5,10H2,1-3H3
    ,(H,24,25,26)/t15-/m0/s1;
    PPNFYCHMLYDQET-HNNXBMFYSA-N    		 CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O
    )N4CCC[C@@H]4C)c(C)c1; Cc1cc(ccc1Nc2ncc3
    ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
    ; CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(
    =O)N4CCC[CH]4C)c(C)c1; CC1CCCN1C(=O)c1cc
    2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1; Cc1
    cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(
    =O)(=O)NC    		 N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
    41178
    WQL    		 1 C18 H22 N2 O4 InChI=1S/C18H22N2O4/c1-5-
    10-18(12(2)3)15(21)19-17(
    23)20(16(18)22)11-13-6-8-
    14(24-4)9-7-13/h5-9,12H,1
    ,10-11H2,2-4H3,(H,19,21,2
    3)/t18-/m0/s1;
    UHJJEIBRDLPXDT-SFHVURJKSA-N    		 CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)
    CC=C; CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2cc
    c(cc2)OC)CC=C; COc1ccc(CN2C(=O)NC(=O)[C]
    (CC=C)(C(C)C)C2=O)cc1; COc1ccc(CN2C(=O)N
    C(=O)[C@](CC=C)(C(C)C)C2=O)cc1; CC(C)C1(
    CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O    		 (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
    41179
    WQM    		 1 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-8-7(
    11)5-2-3-6(10)9-4-5/h2-5H
    ,1H3,(H,8,11)/t5-/m0/s1;
    VENCKILMSBWPLT-YFKPBYRVSA-N    		 CNC(=O)C1C=CC(=O)N=C1; CNC(=O)[C@H]1C=CC
    (=O)N=C1; N(C)C(=O)C1C=CC(N=C1)=O; CNC(=
    O)[CH]1C=CC(=O)N=C1    		 (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide
    41180
    WQO    		 1 C17 H15 N O5 InChI=1S/C17H15NO5/c18-10
    -5-6-12(14(19)8-10)17(22)
    23-15-11-4-2-1-3-9(11)7-1
    3(15)16(20)21/h1-6,8,13,1
    5,19H,7,18H2,(H,20,21)/t1
    3-,15-/m0/s1;
    DWGIEIVAFVJIQU-ZFWWWQNUSA-N    		 c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3
    O)N)C(=O)O; Nc1ccc(c(O)c1)C(=O)O[C@@H]2[
    C@H](Cc3ccccc23)C(O)=O; Nc1ccc(c(O)c1)C(
    =O)OC1c2ccccc2CC1C(=O)O; Nc1ccc(c(O)c1)C
    (=O)O[CH]2[CH](Cc3ccccc23)C(O)=O; c1ccc2
    c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O    		 (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
    41181
    WQP
    ZINC000058649955    		 1 C11 H22 N O12 P InChI=1S/C11H22NO12P/c1-4
    (14)12-8(10(18)9(17)6(16)
    3-13)5(15)2-7(11(19)20)24
    -25(21,22)23/h5-10,13,15-
    18H,2-3H2,1H3,(H,12,14)(H
    ,19,20)(H2,21,22,23)/t5-,
    6+,7+,8+,9+,10+/m0/s1;
    SQZISPQQTAMDAM-IHICSVBISA-N    		 CC(=O)NC(C(CC(C(=O)O)OP(=O)(O)O)O)C(C(C(
    CO)O)O)O; CC(=O)N[C@H]([C@H](C[C@H](C(=O
    )O)OP(=O)(O)O)O)[C@H]([C@@H]([C@@H](CO)O
    )O)O; O=P(O)(O)OC(C(=O)O)CC(O)C(NC(=O)C)
    C(O)C(O)C(O)CO; CC(=O)N[CH]([CH](O)C[CH]
    (O[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH](
    O)CO; CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P]
    (O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O
    )CO    		 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID
    41182
    WQQ
    CHEMBL3617963
    ZINC000114091998    		 1 C26 H24 Cl N3 O5 S InChI=1S/C26H24ClN3O5S/c1
    -15-24(17(3)35-29-15)22-1
    3-23(26(32)30(16(22)2)20-
    7-5-6-19(27)12-20)25(31)2
    8-14-18-8-10-21(11-9-18)3
    6(4,33)34/h5-13H,14H2,1-4
    H3,(H,28,31);
    QYWSDDYRNPGJNA-UHFFFAOYSA-N    		 Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3
    ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C; Cc1on
    c(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(c
    c3)[S](C)(=O)=O)c4cccc(Cl)c4    		 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
    41183
    WQR    		 2 C30 H48 O2 InChI=1S/C30H48O2/c1-20(2
    )9-8-10-21(3)22-14-18-30(
    19-31)24-11-12-25-27(4,5)
    26(32)15-16-28(25,6)23(24
    )13-17-29(22,30)7/h9,19,2
    1-22,25-26,32H,8,10-18H2,
    1-7H3/t21-,22-,25+,26+,28
    -,29-,30-/m1/s1;
    PGGIMLIQOHYFIS-PUXRVUTHSA-N    		 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC
    (C4(C)C)O)C)C)C=O; C[C@H](CCC=C(C)C)[C@H
    ]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)C
    C[C@H](O)C(C)(C)[C@@H]4CC3; C[C@H](CCC=C
    (C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@
    H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O; C/C
    (C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O
    )C4(C)C)C=3CCC12C; C[CH](CCC=C(C)C)[CH]1
    CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O
    )C(C)(C)[CH]4CC3    		 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
    41184
    WQS
    ZINC000100056944    		 1 C10 H8 F N O3 InChI=1S/C10H8FNO3/c11-5-
    1-2-8-6(3-5)7(4-9(13)14)1
    0(15)12-8/h1-3,7H,4H2,(H,
    12,15)(H,13,14)/t7-/m0/s1;
    GOJAJUSLXBXIJY-ZETCQYMHSA-N    		 c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O; OC(=
    O)C[CH]1C(=O)Nc2ccc(F)cc12; OC(=O)C[C@@H
    ]1C(=O)Nc2ccc(F)cc12; c1cc2c(cc1F)C(C(=O
    )N2)CC(=O)O    		 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
    41185
    WQU    		 2 C24 H32 N4 O7 InChI=1S/C24H32N4O7/c29-1
    5-21-23(31)24(32)22(30)14
    -27(21)13-17-3-1-2-16(10-
    17)12-25-19-5-4-18(11-20(
    19)28(33)34)26-6-8-35-9-7
    -26/h1-5,10-11,21-25,29-3
    2H,6-9,12-15H2/t21-,22+,2
    3-,24-/m1/s1;
    PHNSFXOWQRZVGC-UEQSERJNSA-N    		 c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc(
    cc3[N+](=O)[O-])N4CCOCC4; OCC1C(O)C(O)C(
    O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)
    N1CCOCC1; c1cc(cc(c1)CN2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[
    O-])N4CCOCC4; OC[CH]1[CH](O)[CH](O)[CH](
    O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4C
    COCC4)c2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@
    H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)
    N4CCOCC4)c2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    41186
    WQV
    ZINC000067936997    		 1 C7 H7 Br N2 O2 InChI=1S/C7H7BrN2O2/c1-4(
    11)10-6-2-5(8)3-9-7(6)12/
    h2-3H,1H3,(H,9,12)(H,10,1
    1);
    DZPXAAPHBCJNCQ-UHFFFAOYSA-N    		 N1C(=O)C(NC(=O)C)=CC(=C1)Br; CC(=O)NC1=C
    C(=CNC1=O)Br    		 N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
    41187
    WQW    		 1 C17 H24 Cl N5 InChI=1S/C17H22ClN5/c18-1
    5-12-13-11-14(22-7-3-19-4
    -8-22)1-2-16(13)21-17(15)
    23-9-5-20-6-10-23/h1-2,11
    -12,19-20H,3-10H2/p+2;
    WOZFYSNOHHYUAU-UHFFFAOYSA-P    		 Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+
    ]CC4; c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4
    CC[NH2+]CC4)Cl    		 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
    41188
    WQY
    CHEMBL4556301
    ZINC000004854975    		 1 C10 H10 N2 InChI=1S/C10H10N2/c11-6-8
    -5-9-3-1-2-4-10(9)12-7-8/
    h1-5,7H,6,11H2;
    VKKZSJQQRIGUIE-UHFFFAOYSA-N    		 n2c1ccccc1cc(CN)c2; c1ccc2c(c1)cc(cn2)CN
    ; NCc1cnc2ccccc2c1    		 1-(quinolin-3-yl)methanamine
    41189
    WQZ    		 2 C25 H29 N3 O6 InChI=1S/C25H29N3O6/c26-1
    0-18-7-19(23-15-33-4-5-34
    -23)9-20(8-18)27-11-16-2-
    1-3-17(6-16)12-28-13-22(3
    0)25(32)24(31)21(28)14-29
    /h1-3,6-9,15,21-22,24-25,
    27,29-32H,4-5,11-14H2/t21
    -,22+,24-,25-/m1/s1;
    WVBGDIPNZUPYGG-PEISPCAHSA-N    		 OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(
    C#N)c1)C1=COCCO1; c1cc(cc(c1)CN2C[C@@H](
    [C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3
    )C4=COCCO4)C#N; OC[C@@H]1[C@@H](O)[C@H](
    O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=CO
    CCO4)C#N)c2; c1cc(cc(c1)CN2CC(C(C(C2CO)O
    )O)O)CNc3cc(cc(c3)C4=COCCO4)C#N; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(c
    c(c3)C4=COCCO4)C#N)c2    		 (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
    41190
    WR1
    DB08732
    ZINC000016052314    		 2 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-16
    (20(26)12-13-25)23-21(27)
    19(14-17-8-4-2-5-9-17)24-
    22(28)29-15-18-10-6-3-7-1
    1-18/h2-11,16,19,25H,12-1
    5H2,1H3,(H,23,27)(H,24,28
    )/t16-,19+/m1/s1;
    UUOOAGBWJUGBMV-APWZRJJASA-N    		 CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2
    ccccc2; O=C(CCO)C(NC(=O)C(NC(=O)OCc1cccc
    c1)Cc2ccccc2)C; C[C@H](C(=O)CCO)NC(=O)[C
    @H](Cc1ccccc1)NC(=O)OCc2ccccc2; C[C@@H](
    NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C
    (=O)CCO; C[CH](NC(=O)[CH](Cc1ccccc1)NC(=
    O)OCc2ccccc2)C(=O)CCO    		 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
    41191
    WR2
    DB08733
    ZINC000053683325    		 4 C20 H33 N5 O5 S InChI=1S/C20H33N5O5S/c1-1
    1(2)9-12(15(26)24-14(17(2
    8)21-6)20(3,4)5)13(16(27)
    25-30)10-23-18(29)19-22-7
    -8-31-19/h7-8,11-14,30H,9
    -10H2,1-6H3,(H,21,28)(H,2
    3,29)(H,24,26)(H,25,27)/t
    12-,13+,14-/m1/s1;
    GAHIXYNNFMCKFQ-HZSPNIEDSA-N    		 CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC
    (C(=O)NC)C(C)(C)C; CNC(=O)[C@@H](NC(=O)[
    C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO
    )C(C)(C)C; O=C(NCC(C(=O)NO)C(C(=O)NC(C(=
    O)NC)C(C)(C)C)CC(C)C)c1nccs1; CC(C)C[C@H
    ]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@
    H](C(=O)NC)C(C)(C)C; CNC(=O)[CH](NC(=O)[
    CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C
    (C)(C)C    		 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
    41192
    WR6    		 1 C40 H79 O10 P InChI=1S/C40H79O10P/c1-3-
    5-7-9-11-13-14-15-16-17-1
    8-19-20-21-22-23-24-26-28
    -30-32-40(44)50-38(36-49-
    51(45,46)48-34-37(42)33-4
    1)35-47-39(43)31-29-27-25
    -12-10-8-6-4-2/h37-38,41-
    42H,3-36H2,1-2H3,(H,45,46
    )/t37-,38-/m1/s1;
    QVTMHGKJALUQCM-XPSQVAKYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O
    )CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O; CCC
    CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC
    CCCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCC
    CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC
    )COP(=O)(O)OCC(CO)O; CCCCCCCCCCCCCCCCCCC
    CCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O
    )(=O)OC[C@H](O)CO    		 [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
    41193
    WR7
    ZINC000008434967    		 1 C13 H14 Cl3 N7 O4 InChI=1S/C13H14Cl3N7O4/c1
    -8-19-7-9(23(25)26)22(8)5
    -6-27-12(24)21-10(13(14,1
    5)16)20-11-17-3-2-4-18-11
    /h2-4,7,10H,5-6H2,1H3,(H,
    21,24)(H,17,18,20)/t10-/m
    1/s1;
    ZEXHXVOGJFGTRX-SNVBAGLBSA-N    		 Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn
    2)[N+](=O)[O-]; Cc1ncc(n1CCOC(=O)N[C@@H]
    (Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O; Cc1
    ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)C
    l)[N+]([O-])=O; Cc1ncc(n1CCOC(=O)N[C@H](
    C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]; ClC(
    Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N
    +]([O-])=O    		 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;
    apcin
    41194
    WR8    		 0 C17 H21 N7 S InChI=1S/C17H21N7S/c1-18-
    15-11-5-3-2-4-10(11)12-13
    -14(25-17(12)20-15)16(22-
    23-21-13)24-8-6-19-7-9-24
    /h19H,2-9H2,1H3,(H,18,20);
    KOWHYIUBBFEWRP-UHFFFAOYSA-N    		 CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5; C
    Nc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1; CN
    c1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2    		 N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
    41195
    WR9    		 3 C24 H31 N3 O4 InChI=1S/C24H31N3O4/c1-2-
    18(14-21(25)28)26-22(29)2
    0-4-3-13-27(20)23(30)24(1
    1-12-24)17-7-9-19(10-8-17
    )31-15-16-5-6-16/h2,7-10,
    16,18,20H,1,3-6,11-15H2,(
    H2,25,28)(H,26,29)/t18-,2
    0+/m1/s1;
    SOCJRKDNYUYZLL-QUCCMNQESA-N    		 C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[CH](NC
    (=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)
    cc3)C=C; C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[C@H](N
    C(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC
    4)cc3)C=C; O=C(NC(C=C)CC(N)=O)C1CCCN1C(=
    O)C1(CC1)c1ccc(OCC2CC2)cc1    		 N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    41196
    WRA
    CHEMBL129788
    DB08734
    ZINC000003581056    		 6 C14 H18 Cl3 N5 O2 InChI=1S/C14H18Cl3N5O2/c1
    -14(2)21-12(18)20-13(19)2
    2(14)24-5-3-4-23-11-7-9(1
    6)8(15)6-10(11)17/h6-7H,3
    -5H2,1-2H3,(H4,18,19,20,2
    1);
    MJZJYWCQPMNPRM-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)
    N)C; CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(
    Cl)cc2Cl; Clc2cc(OCCCON1C(=NC(=NC1(C)C)N
    )N)c(Cl)cc2Cl    		 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE;
    4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
    41197
    WRB
    CHEMBL126726
    DB04007
    ZINC000002046960    		 1 C14 H20 Br N5 O2 InChI=1S/C14H20BrN5O2/c1-
    14(2)19-12(16)18-13(17)20
    (14)22-9-3-8-21-11-6-4-10
    (15)5-7-11/h4-7H,3,8-9H2,
    1-2H3,(H4,16,17,18,19);
    MPXYCOHVHSXSDC-UHFFFAOYSA-N    		 Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2; C
    C1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C; CC
    1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2    		 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE;
    BROMO-WR99210
    41198
    WRC    		 13 C20 H21 F3 N2 O3 InChI=1S/C20H21F3N2O3/c1-
    20(2,3)10-16(26)24-18(19(
    27)25-28)12-6-4-11(5-7-12
    )13-8-14(21)17(23)15(22)9
    -13/h4-9,18,28H,10H2,1-3H
    3,(H,24,26)(H,25,27)/t18-
    /m1/s1;
    NRAVUPOEFDEIOQ-GOSISDBHSA-N    		 CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)
    c2cc(F)c(F)c(F)c2; Fc1cc(cc(F)c1F)c1ccc(
    cc1)C(NC(=O)CC(C)(C)C)C(=O)NO; CC(C)(C)C
    C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O
    )NO; CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(c
    c1)c2cc(F)c(F)c(F)c2; CC(C)(C)CC(=O)N[C@
    H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
    41199
    WRD
    ZINC000034206219    		 1 C10 H13 N O InChI=1S/C10H13NO/c11-9-5
    -1-4-8-7(9)3-2-6-10(8)12/
    h2-3,6,9,12H,1,4-5,11H2/t
    9-/m1/s1;
    JGBIMURCUPHILK-SECBINFHSA-N    		 c1cc2c(c(c1)O)CCCC2N; c1cc2c(c(c1)O)CCC[
    C@H]2N; NC2CCCc1c(cccc12)O; N[C@@H]1CCCc
    2c(O)cccc12; N[CH]1CCCc2c(O)cccc12    		 (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol
    41200
    WRE    		 2 C18 H22 F3 N7 O InChI=1S/C18H22F3N7O/c1-1
    2-2-5-28(12)17-24-14(8-15
    (25-17)18(19,20)21)13-9-2
    3-27(10-13)11-16(29)26-6-
    3-22-4-7-26/h8-10,12,22H,
    2-7,11H2,1H3/t12-/m0/s1;
    HAUDFIFEGDNKJX-LBPRGKRZSA-N    		 O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)
    F)N1CCNCC1; C[C@H]1CCN1c2nc(cc(n2)C(F)(F
    )F)c3cnn(CC(=O)N4CCNCC4)c3; CC1CCN1c2nc(
    cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4;
    C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)
    CC(=O)N4CCNCC4; C[CH]1CCN1c2nc(cc(n2)C(F
    )(F)F)c3cnn(CC(=O)N4CCNCC4)c3    		 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
    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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