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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
    40601
    W7U    		 1 C11 H13 Cl N2 O S InChI=1S/C11H13ClN2OS/c1-
    14-11(15)6-9(13-14)7-16-1
    0-4-2-8(12)3-5-10/h2-5,11
    ,15H,6-7H2,1H3;
    SEHNKXYOITWYIH-UHFFFAOYSA-N    		 CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O; CN1N=C(CS
    c2ccc(Cl)cc2)C[C@H]1O; CN1C(CC(=N1)CSc2c
    cc(cc2)Cl)O; CN1N=C(CSc2ccc(Cl)cc2)CC1O    		 (5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol
    40602
    W7V    		 0 C11 H15 N3 O InChI=1S/C11H15N3O/c1-14(
    9-6-12-13-7-9)10(15)11-4-
    2-3-8(11)5-11/h6-8H,2-5H2
    ,1H3,(H,12,13)/t8-,11-/m1
    /s1;
    KPSCQDHJPNEXSJ-LDYMZIIASA-N    		 CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3; CN(C
    (=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3; CN(c
    1c[nH]nc1)C(=O)C23CCCC2C3; C1CCC3C1(C(N(
    C)c2cnnc2)=O)C3; CN(c1c[nH]nc1)C(=O)C23C
    CC[C@@H]2C3    		 (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
    40603
    W7W    		 1 C23 H28 F2 N8 O3 S InChI=1S/C23H28F2N8O3S/c1
    -3-14(2)30-18-10-21(28-12
    -17(18)23(34)27-8-6-19(24
    )25)31-20-7-9-26-22(32-20
    )15-11-29-33(13-15)37(35,
    36)16-4-5-16/h7,9-14,16,1
    9H,3-6,8H2,1-2H3,(H,27,34
    )(H2,26,28,30,31,32)/t14-
    /m0/s1;
    MXDOLPJSGCLVEB-AWEZNQCLSA-N    		 CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=
    O)(=O)C4CC4)ncc1C(=O)NCCC(F)F; CC[C@H](C
    )Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4
    CC4)ncc1C(=O)NCCC(F)F; CCC(C)Nc1cc(ncc1C
    (=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=
    O)C4CC4; CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F
    )F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4    		 ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
    40604
    W7X
    ZINC000012359801    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-10-4
    -2-5-11(13-10)14-8-3-6-12
    -7-9-14/h2,4-5,12H,3,6-9H
    2,1H3;
    JKXRJULPFYHASQ-UHFFFAOYSA-N    		 Cc1cccc(n1)N2CCCNCC2; Cc1nc(ccc1)N1CCCNC
    C1    		 1-(6-methylpyridin-2-yl)-1,4-diazepane
    40605
    W7Y    		 1 C14 H18 N4 InChI=1S/C14H18N4/c1-3-10
    (4-1)12-5-2-8-18(12)14-11
    -6-7-15-13(11)16-9-17-14/
    h6-7,9-10,12H,1-5,8H2,(H,
    15,16,17)/t12-/m1/s1;
    BDDRHCCHCFMOJZ-GFCCVEGCSA-N    		 c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4; c1
    c[nH]c2c1c(ncn2)N3CCCC3C4CCC4; C1CC(C1)[
    C@H]2CCCN2c3ncnc4[nH]ccc34; C1CC(C1)[CH]
    2CCCN2c3ncnc4[nH]ccc34; c1(ncnc2nccc12)N
    4C(C3CCC3)CCC4    		 4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    40606
    W7Z
    CHEMBL4560388    		 3 C19 H15 Cl N4 O2 InChI=1S/C19H15ClN4O2/c1-
    12-15(20)8-5-9-16(12)26-1
    1-14-10-17(25)24-19(21-14
    )22-18(23-24)13-6-3-2-4-7
    -13/h2-10H,11H2,1H3,(H,21
    ,22,23);
    DHVPJCVPOZYDTH-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4cccc
    c4)N2; Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N
    2)c4ccccc4; Clc1cccc(OCC2=CC(=O)n3nc(nc3
    N2)c2ccccc2)c1C    		 (8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    40607
    W80
    CHEMBL4084332    		 4 C21 H24 N4 InChI=1S/C21H24N4/c1-15-9
    -20(25-21(22)10-15)8-5-17
    -11-19(14-24-13-17)18-6-3
    -16(4-7-18)12-23-2/h3-4,6
    -7,9-11,13-14,23H,5,8,12H
    2,1-2H3,(H2,22,25);
    DWEUCJPXVJGNQN-UHFFFAOYSA-N    		 CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2;
    Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC
    ; Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc
    3    		 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
    40608
    W81    		 1 C9 H13 N O3 InChI=1S/C9H13NO3/c1-2-13
    -7-5-3-4-6(8(7)10)9(11)12
    /h3-5,7-8H,2,10H2,1H3,(H,
    11,12)/t7-,8-/m1/s1;
    UOFNVIJXMFQHDJ-HTQZYQBOSA-N    		 CCOC1C=CC=C(C1[NH3+])C(=O)[O-]; CCO[CH]1
    C=CC=C([CH]1[NH3+])C([O-])=O; CCO[C@@H]1
    C=CC=C([C@H]1[NH3+])C([O-])=O; CCO[C@@H]
    1C=CC=C([C@H]1[NH3+])C(=O)[O-]; C(OC1C=C
    C=C(C(=O)[O-])C1[NH3+])C    		 (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
    40609
    W82
    CHEMBL4062639    		 4 C22 H24 F N3 InChI=1S/C22H24FN3/c1-15-
    8-21(26-22(24)9-15)7-6-16
    -10-19(13-20(23)12-16)18-
    5-3-4-17(11-18)14-25-2/h3
    -5,8-13,25H,6-7,14H2,1-2H
    3,(H2,24,26);
    GVTRYBJMAVPTHT-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)C
    NC; CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N
    )n3)c2; c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3c
    c(ccc3)CNC)N    		 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
    40610
    W83
    CHEMBL3991404
    ZINC000098209569    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -10-27-14-6-5-12-4-2-11(8
    -13(12)9-14)3-7-15-16(18(
    23)24)20-19(25)21-17(15)2
    2/h2,4-6,8-9H,3,7,10H2,1H
    3,(H,23,24)(H2,20,21,22,2
    5);
    YZUWJJNBVMZPLF-UHFFFAOYSA-N    		 COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C
    (=O)O; COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O)
    C(O)=O)cc2c1; O=C1NC(C(=O)O)=C(C(=O)N1)C
    Cc3cc2cc(OCOC)ccc2cc3    		 5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40611
    W84
    CHEMBL167672    		 4 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-16
    -14-20(26-23-16)8-6-4-3-5
    -7-13-24-19-11-9-18(10-12
    -19)21-22-17(2)15-25-21/h
    9-12,14,17H,3-8,13,15H2,1
    -2H3/t17-/m0/s1;
    NEAZMARKCJKUMF-KRWDZBQOSA-N    		 C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c
    c2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO
    3)C; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@
    H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc
    3onc(C)c3)cc2; N1=C(OCC1C)c3ccc(OCCCCCCC
    c2onc(c2)C)cc3    		 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    WIN I(S);
    WIN 52084 (S)
    40612
    W85
    CHEMBL3990251
    ZINC000098209570    		 2 C15 H14 N2 O6 InChI=1S/C15H14N2O6/c1-23
    -14(21)9-4-2-3-8(7-9)5-6-
    10-11(13(19)20)16-15(22)1
    7-12(10)18/h2-4,7H,5-6H2,
    1H3,(H,19,20)(H2,16,17,18
    ,22);
    RTLRPYDATNEMNB-UHFFFAOYSA-N    		 COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)
    c1; COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)
    C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc
    c(C(=O)OC)c2    		 5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40613
    W86
    CHEMBL3991171
    ZINC000098209571    		 2 C17 H18 N2 O6 InChI=1S/C17H18N2O6/c1-25
    -16(23)11-8-6-10(7-9-11)4
    -2-3-5-12-13(15(21)22)18-
    17(24)19-14(12)20/h6-9H,2
    -5H2,1H3,(H,21,22)(H2,18,
    19,20,24);
    PWNZPCSVTUHWKU-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(
    =O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc
    (C(=O)OC)cc2; COC(=O)c1ccc(CCCCC2=C(NC(=
    O)NC2=O)C(O)=O)cc1    		 5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40614
    W87
    CHEMBL3990285
    ZINC000098209572    		 2 C21 H20 N2 O6 InChI=1S/C21H20N2O6/c1-29
    -20(27)15-8-4-6-13-11-12(
    9-10-14(13)15)5-2-3-7-16-
    17(19(25)26)22-21(28)23-1
    8(16)24/h4,6,8-11H,2-3,5,
    7H2,1H3,(H,25,26)(H2,22,2
    3,24,28);
    ILXUNLFRSXVJJZ-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C
    (=O)OC)c2cc3; COC(=O)c1cccc2c1ccc(c2)CCC
    CC3=C(NC(=O)NC3=O)C(=O)O; COC(=O)c1cccc2
    cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12    		 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40615
    W88
    CHEMBL3990161
    ZINC000098209573    		 2 C20 H18 N2 O6 InChI=1S/C20H18N2O6/c23-1
    7-15(16(19(26)27)21-20(28
    )22-17)4-2-1-3-11-5-6-13-
    10-14(18(24)25)8-7-12(13)
    9-11/h5-10H,1-4H2,(H,24,2
    5)(H,26,27)(H2,21,22,23,2
    8);
    DCZIJZIECAAXJK-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C(
    =O)O)cc2cc3; c1cc2cc(ccc2cc1CCCCC3=C(NC(
    =O)NC3=O)C(=O)O)C(=O)O; OC(=O)C1=C(CCCCc
    2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1    		 5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40616
    W89
    ZINC000040563713    		 1 C27 H26 N4 O3 InChI=1S/C27H26N4O3/c32-2
    6(21-11-5-4-10-20(21)18-3
    1-14-16-34-17-15-31)30-25
    -27(33)28-23-13-7-6-12-22
    (23)24(29-25)19-8-2-1-3-9
    -19/h1-13,25H,14-18H2,(H,
    28,33)(H,30,32)/t25-/m1/s
    1;
    NBCFKFUKUXVZQS-RUZDIDTESA-N    		 O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4C
    COCC4)c5ccccc5; c1ccc(cc1)C2=N[C@@H](C(=
    O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5; O=
    C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4C
    COCC4)c5ccccc5; c1ccc(cc1)C2=NC(C(=O)Nc3
    c2cccc3)NC(=O)c4ccccc4CN5CCOCC5    		 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
    40617
    W8A    		 1 C8 H12 N2 O4 S InChI=1S/C8H12N2O4S/c1-5(
    15-4-6(11)12)7(13)10-3-2-
    9-8(10)14/h5H,2-4H2,1H3,(
    H,9,14)(H,11,12)/t5-/m0/s
    1;
    VUVWCZPJVQECKW-YFKPBYRVSA-N    		 C[C@H](SCC(O)=O)C(=O)N1CCNC1=O; C[CH](SC
    C(O)=O)C(=O)N1CCNC1=O; CC(C(=O)N1CCNC1=O
    )SCC(=O)O; C[C@@H](C(=O)N1CCNC1=O)SCC(=O
    )O; CC(C(N1CCNC1=O)=O)SCC(=O)O    		 {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
    40618
    W8B
    ZINC000008622318    		 1 C8 H10 Cl N3 O2 InChI=1S/C8H10ClN3O2/c9-7
    -6(5-10-11-8(7)13)12-1-3-
    14-4-2-12/h5H,1-4H2,(H,11
    ,13);
    NXBBUGQZWHZSPQ-UHFFFAOYSA-N    		 ClC1=C(C=NNC1=O)N2CCOCC2; C1COCCN1C2=C(C
    (=O)NN=C2)Cl; ClC1=C(C=NNC1=O)N1CCOCC1    		 4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one
    40619
    W8C
    CHEMBL1439031
    ZINC000006492917    		 1 C12 H13 N3 O S InChI=1S/C12H13N3OS/c1-2-
    8-15-11(13-14-12(15)17)16
    -9-10-6-4-3-5-7-10/h2-7H,
    1,8-9H2,(H,14,17);
    HQHVIDWGWBKEJO-UHFFFAOYSA-N    		 C=CCn1c(S)nnc1OCc1ccccc1; Sc1nnc(OCc2ccc
    cc2)n1CC=C; C=CCn1c(nnc1S)OCc2ccccc2    		 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
    40620
    W8D    		 1 C10 H13 N5 O InChI=1S/C10H13N5O/c11-9-
    8-10(13-5-12-8)15(6-14-9)
    4-7-2-1-3-16-7/h5-7H,1-4,
    11H2/t7-/m1/s1;
    GVRQWFFFCDLKPP-SSDOTTSWSA-N    		 C3(CN2C=NC(=C1N=CN=C12)N)CCCO3; c1nc-2c(
    ncn(c2n1)CC3CCCO3)N; Nc1ncn(C[CH]2CCCO2)
    c3ncnc13; c1nc-2c(ncn(c2n1)C[C@H]3CCCO3)
    N; Nc1ncn(C[C@H]2CCCO2)c3ncnc13    		 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine
    40621
    W8E    		 2 C23 H30 O6 InChI=1S/C23H30O6/c1-4-27
    -20-13-16(8-9-19(20)26-3)
    22-18(14-25)17-11-15(7-6-
    10-24)12-21(28-5-2)23(17)
    29-22/h8-9,11-13,18,22,24
    -25H,4-7,10,14H2,1-3H3/t1
    8-,22+/m0/s1;
    NWARZTAQZRDFKR-PGRDOPGGSA-N    		 CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc
    3[C@@H]2CO; CCOc1cc(ccc1OC)C2C(c3cc(cc(c
    3O2)OCC)CCCO)CO; CCOc1cc(ccc1OC)[C@@H]2[
    C@H](c3cc(cc(c3O2)OCC)CCCO)CO; CCOc1cc(c
    cc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO    		 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    40622
    W8F
    ZINC000019415428    		 4 C9 H13 N O InChI=1S/C9H13NO/c1-7-3-4
    -8(6-10)5-9(7)11-2/h3-5H,
    6,10H2,1-2H3;
    IGAKDRWFTAVNCF-UHFFFAOYSA-N    		 COc1cc(CN)ccc1C; Cc1ccc(cc1OC)CN 1-(3-methoxy-4-methylphenyl)methanamine
    40623
    W8G
    CHEMBL3318487
    ZINC000222800067    		 8 C10 H13 N5 S InChI=1S/C10H13N5S/c11-10
    -13-8-7(1-2-12-8)9(14-10)
    15-3-5-16-6-4-15/h1-2H,3-
    6H2,(H3,11,12,13,14);
    GXASLOKGYHGRQW-UHFFFAOYSA-N    		 c1c[nH]c2c1c(nc(n2)N)N3CCSCC3; n1c(nc3c(
    c1N2CCSCC2)ccn3)N; Nc1nc2[nH]ccc2c(n1)N3
    CCSCC3    		 4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    40624
    W8H    		 1 C19 H21 Cl O2 S2 InChI=1S/C19H21ClO2S2/c1-
    14-5-9-17(10-6-14)24-18(1
    9(21)22)4-2-3-13-23-16-11
    -7-15(20)8-12-16/h5-12,18
    H,2-4,13H2,1H3,(H,21,22)/
    t18-/m0/s1;
    HVFVCYLTDOVLAM-SFHVURJKSA-N    		 Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc
    1; Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)
    =O)cc1; Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O
    )O)cc1; Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)
    C(=O)O; Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2
    )Cl)C(=O)O    		 (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
    40625
    W8I    		 2 C19 H19 Cl2 N5 S InChI=1S/C19H19Cl2N5S/c1-
    19(22)7-9-26(10-8-19)15-1
    1-23-18-13(24-15)5-6-16(2
    5-18)27-14-4-2-3-12(20)17
    (14)21/h2-6,11H,7-10,22H2
    ,1H3;
    ACCDLDCDCLNKCH-UHFFFAOYSA-N    		 CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4
    Cl)Cl)N; CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(
    Cl)c4Cl)ccc3n2; Clc1cccc(Sc2ccc3nc(cnc3n
    2)N2CCC(C)(N)CC2)c1Cl    		 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
    40626
    W8J    		 2 C12 H17 N5 O InChI=1S/C12H17N5O/c13-11
    -10-12(15-7-14-10)17(8-16
    -11)4-1-2-9-3-5-18-6-9/h7
    -9H,1-6,13H2/t9-/m0/s1;
    GTHFXQJDSWIMIA-VIFPVBQESA-N    		 c1nc-2c(ncn(c2n1)CCCC3CCOC3)N; Nc1ncn(CC
    C[C@H]2CCOC2)c3ncnc13; Nc1ncn(CCC[CH]2CC
    OC2)c3ncnc13; c1nc-2c(ncn(c2n1)CCC[C@H]3
    CCOC3)N; C(CN2C=NC(=C1N=CN=C12)N)CC3COCC
    3    		 3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine
    40627
    W8K
    ZINC000012379539    		 4 C9 H10 Br N O InChI=1S/C9H10BrNO/c1-7(1
    2)11-6-8-3-2-4-9(10)5-8/h
    2-5H,6H2,1H3,(H,11,12);
    UVPIDNMBEZYIIU-UHFFFAOYSA-N    		 CC(=O)NCc1cccc(c1)Br; CC(=O)NCc1cccc(Br)
    c1; Brc1cc(CNC(C)=O)ccc1    		 N-[(3-bromophenyl)methyl]acetamide
    40628
    W8L
    ZINC000146258078    		 2 C16 H12 Cl N O InChI=1S/C16H12ClNO/c1-10
    -3-2-4-13-14(10)9-15(18-1
    6(13)19)11-5-7-12(17)8-6-
    11/h2-9H,1H3,(H,18,19);
    CWBRRAZUVHYFCO-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3; Clc3
    ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3; Cc1cccc2
    c1C=C(NC2=O)c3ccc(cc3)Cl    		 3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
    40629
    W8M    		 2 C27 H22 Cl2 N2 O3 InChI=1S/C27H22Cl2N2O3/c1
    -3-9-17-10-8-13-20(26(17)
    34-23(32)16-33-2)27-30-24
    (18-11-4-6-14-21(18)28)25
    (31-27)19-12-5-7-15-22(19
    )29/h3-8,10-15H,1,9,16H2,
    2H3,(H,30,31);
    XJUOIVVGPFMWJG-UHFFFAOYSA-N    		 c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc
    (c3OC(COC)=O)C\C=C)n4; COCC(=O)Oc1c(CC=C
    )cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
    ; COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc
    3Cl)c4ccccc4Cl)CC=C    		 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
    40630
    W8N    		 2 C14 H17 Br O3 InChI=1S/C14H17BrO3/c1-9-
    4-5-10(6-11(9)15)12(16)7-
    14(2,3)8-13(17)18/h4-6H,7
    -8H2,1-3H3,(H,17,18);
    BVFFOIBPIINEQR-UHFFFAOYSA-N    		 Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O; Cc1cc
    c(cc1Br)C(=O)CC(C)(C)CC(=O)O    		 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
    40631
    W8O    		 2 C21 H26 O6 InChI=1S/C21H26O6/c1-24-1
    7-7-6-14(11-18(17)25-2)20
    -16(12-23)15-9-13(5-4-8-2
    2)10-19(26-3)21(15)27-20/
    h6-7,9-11,16,20,22-23H,4-
    5,8,12H2,1-3H3/t16-,20+/m
    0/s1;
    UVPCDEDIFJYIPT-OXJNMPFZSA-N    		 COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[C
    H]2CO; COc1ccc(cc1OC)[C@@H]2[C@H](c3cc(c
    c(c3O2)OC)CCCO)CO; COc1ccc(cc1OC)[C@H]2O
    c3c(OC)cc(CCCO)cc3[C@@H]2CO; COc1ccc(cc1
    OC)C2C(c3cc(cc(c3O2)OC)CCCO)CO    		 3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    40632
    W8P    		 1 C23 H22 N6 O3 S InChI=1S/C23H22N6O3S/c1-3
    3-23(29(32)16-31)14-28-21
    -9-8-18(12-20(21)25-26-28
    )5-2-17-3-6-19(7-4-17)13-
    27-11-10-24-22(27)15-30/h
    3-4,6-12,16,23,30,32H,13-
    15H2,1H3/t23-/m1/s1;
    PDKPBTURFVUWEE-HSZRJFAPSA-N    		 CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc
    4CO)N(C=O)O; c2(ccc1n(CC(SC)N(O)C=O)nnc1
    c2)C#Cc4ccc(Cn3ccnc3CO)cc4; CS[CH](Cn1nn
    c2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C
    =O; CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4
    ccnc4CO)cc3)N(O)C=O; CS[C@H](Cn1c2ccc(cc
    2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O    		 N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
    40633
    W8R
    CHEMBL55483
    DB08727    		 1 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-16
    -14-20(26-23-16)8-6-4-3-5
    -7-13-24-19-11-9-18(10-12
    -19)21-22-17(2)15-25-21/h
    9-12,14,17H,3-8,13,15H2,1
    -2H3/t17-/m1/s1;
    NEAZMARKCJKUMF-QGZVFWFLSA-N    		 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](C
    O3)C; C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(
    C)c3)cc2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3
    =NC(CO3)C; N1=C(OCC1C)c3ccc(OCCCCCCCc2on
    c(c2)C)cc3; C[C@@H]1COC(=N1)c2ccc(OCCCCC
    CCc3onc(C)c3)cc2    		 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND I(R)
    40634
    W8S
    CHEMBL4567991    		 2 C26 H24 N4 O4 InChI=1S/C26H24N4O4/c1-29
    -24(13-21(28-29)16-8-5-9-
    20(10-16)34-2)27-22-11-19
    (31)12-23(32)25(22)26(33)
    30-14-17-6-3-4-7-18(17)15
    -30/h3-13,27,31-32H,14-15
    H2,1-2H3;
    ZXMXRXCCHDGDFA-UHFFFAOYSA-N    		 Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=
    O)N4Cc5c(C4)cccc5)O; COc1cccc(c1)c2cc(Nc
    3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2;
    Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)
    N4Cc5ccccc5C4)O)O    		 (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone
    40635
    W8T    		 1 C18 H19 N O3 InChI=1S/C18H19NO3/c20-18
    (21)16-11-12-19(14-7-3-1-
    4-8-14)17(16)13-22-15-9-5
    -2-6-10-15/h1-10,16-17H,1
    1-13H2,(H,20,21)/t16-,17-
    /m0/s1;
    ZUZAMWXPEJPXLO-IRXDYDNUSA-N    		 c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O; OC(
    =O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3;
    c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C
    (=O)O; O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
    ; OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc
    3    		 (2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
    40636
    W8U    		 1 C21 H20 Cl N7 O InChI=1S/C21H20ClN7O/c22-
    20-15(2-1-7-23-20)13-19-2
    8-27-18-12-14(4-9-29(18)1
    9)17-3-8-24-21(26-17)25-1
    6-5-10-30-11-6-16/h1-4,7-
    9,12,16H,5-6,10-11,13H2,(
    H,24,25,26);
    UQRPUOPKEWNJNL-UHFFFAOYSA-N    		 c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)
    NC5CCOCC5; Clc1ncccc1Cc1nnc2cc(ccn21)c1n
    c(ncc1)NC1CCOCC1; Clc1ncccc1Cc2nnc3cc(cc
    n23)c4ccnc(NC5CCOCC5)n4    		 (4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
    40637
    W8V
    CHEMBL4470402    		 2 C26 H24 N4 O3 InChI=1S/C26H24N4O3/c1-16
    -7-3-6-10-20(16)21-13-24(
    29(2)28-21)27-22-11-19(31
    )12-23(32)25(22)26(33)30-
    14-17-8-4-5-9-18(17)15-30
    /h3-13,27,31-32H,14-15H2,
    1-2H3;
    XDFDFUJTCOCLHM-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4C
    c5ccccc5C4)O)O; c3(O)cc(c(C(=O)N1Cc2c(C1
    )cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O; Cn
    1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3
    )c5ccccc5C    		 (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
    40638
    W8W
    ZINC000000343307    		 1 C5 H5 Br N2 O2 InChI=1S/C5H5BrN2O2/c1-8-
    2-3(6)4(9)7-5(8)10/h2H,1H
    3,(H,7,9,10);
    PIVKLKRNXWUHSD-UHFFFAOYSA-N    		 CN1C=C(Br)C(=O)NC1=O; O=C1NC(=O)N(C)C=C1
    Br; CN1C=C(C(=O)NC1=O)Br    		 5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione
    40639
    W8X
    CHEMBL4128992
    ZINC000096174853    		 2 C16 H13 Br Cl N O4 InChI=1S/C16H13BrClNO4/c1
    7-11-3-1-10(2-4-11)8-19-1
    6(22)13-6-5-12(18)7-14(13
    )23-9-15(20)21/h1-7H,8-9H
    2,(H,19,22)(H,20,21);
    PAOIFRPAIJVWIK-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2;
    Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
    ; c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)B
    r    		 {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    40640
    W8Y
    CHEMBL4449977    		 2 C24 H21 N5 O3 InChI=1S/C24H21N5O3/c1-28
    -22(12-18(27-28)15-6-3-2-
    4-7-15)26-19-10-17(30)11-
    21(31)23(19)24(32)29-13-1
    6-8-5-9-25-20(16)14-29/h2
    -12,26,30-31H,13-14H2,1H3;
    BMYNNJVPFOZAKG-UHFFFAOYSA-N    		 c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4
    ccccc4)nn5C)O)O; Cn1c(cc(n1)c2ccccc2)Nc3
    cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O; Cn1nc(cc
    1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccc
    cc5    		 (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
    40641
    W8Z
    CHEMBL3991250
    ZINC000098209574    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -10-27-15-9-12-5-3-2-4-11
    (12)8-13(15)6-7-14-16(18(
    23)24)20-19(25)21-17(14)2
    2/h2-5,8-9H,6-7,10H2,1H3,
    (H,23,24)(H2,20,21,22,25);
    UIWLSMYBMFEGSE-UHFFFAOYSA-N    		 COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O
    )=O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc
    cc2cc3OCOC; COCOc1cc2ccccc2cc1CCC3=C(NC(
    =O)NC3=O)C(=O)O    		 5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40642
    W90
    ZINC000000101009    		 2 C13 H15 Cl2 N O3 InChI=1S/C13H15Cl2NO3/c1-
    13(2,7-12(18)19)6-11(17)1
    6-10-4-8(14)3-9(15)5-10/h
    3-5H,6-7H2,1-2H3,(H,16,17
    )(H,18,19);
    RHQOVBPVXKPJBH-UHFFFAOYSA-N    		 CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1; C
    C(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O; Cl
    c1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1    		 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
    40643
    W91
    CHEMBL143305
    DB08728    		 2 C16 H16 Cl2 N2 O3 InChI=1S/C16H16Cl2N2O3/c1
    -10-7-12(23-20-10)3-2-5-2
    1-15-13(17)8-11(9-14(15)1
    8)16-19-4-6-22-16/h7-9H,2
    -6H2,1H3;
    TUGBWRGTMLOFAX-UHFFFAOYSA-N    		 Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl;
    Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1;
    Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3    		 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE;
    WIN56291
    40644
    W92    		 2 C7 H9 N O5 InChI=1S/C7H9NO5/c8-7(6(1
    1)12)1-13-4-2(3(4)7)5(9)1
    0/h2-4H,1,8H2,(H,9,10)(H,
    11,12)/t2?,3-,4+,7+/m1/s1;
    YASVRZWVUGJELU-BXPDIHNCSA-N    		 N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O;
    C1C(C2C(C2O1)C(=O)O)(C(=O)O)N; N[C@]1(CO
    [C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O; C1[
    C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O)
    O)N    		 (1R,4R,5S,6R)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
    40645
    W93
    ZINC000036949536    		 1 C9 H13 N O2 InChI=1S/C9H13NO2/c1-12-8
    -4-2-3-7(5-8)9(10)6-11/h2
    -5,9,11H,6,10H2,1H3/t9-/m
    0/s1;
    HAHLSZOSVFWLMM-VIFPVBQESA-N    		 COc1cccc(c1)[C@@H](N)CO; COc1cccc(c1)C(C
    O)N; COc1cccc(c1)[C@H](CO)N; COc1cc(ccc1
    )C(N)CO; COc1cccc(c1)[CH](N)CO    		 (2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
    40646
    W94
    CHEMBL2147710
    ZINC000095607136    		 2 C23 H28 F3 N5 O S InChI=1S/C23H28F3N5OS/c24
    -23(25,26)21-13-20(31(28-
    21)17-4-2-1-3-5-17)16-6-8
    -29(9-7-16)18-12-19(27-14
    -18)22(32)30-10-11-33-15-
    30/h1-5,13,16,18-19,27H,6
    -12,14-15H2/t18-,19-/m0/s
    1;
    CYNIHEXFNGMKLP-OALUTQOASA-N    		 c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C
    4CC(NC4)C(=O)N5CCSC5; FC(F)(F)c1cc([C@H]
    2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4
    )n(n1)c5ccccc5; FC(F)(F)c1cc([CH]2CCN(CC
    2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccc
    cc5; c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(
    CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5; O=C(N
    1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)
    (F)F)CC4)C5    		 [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
    40647
    W95
    ZINC000095079889    		 1 C15 H24 O4 InChI=1S/C15H24O4/c1-8(2)
    10-5-4-9(3)6-13(10)19-15(
    18)12-7-11(12)14(16)17/h8
    -13H,4-7H2,1-3H3,(H,16,17
    )/t9-,10+,11+,12+,13-/m1/
    s1;
    ZJAOAVRRNBJCLX-QNWJLWSRSA-N    		 CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C; O=C
    (OC1CC(C)CCC1C(C)C)C1CC1C(=O)O; C[C@@H]1
    CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(
    =O)O)C(C)C; CC(C)[C@@H]1CC[C@@H](C)C[C@H
    ]1OC(=O)[C@H]2C[C@@H]2C(O)=O; CC(C)[CH]1
    CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O    		 (1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
    40648
    W96    		 1 C14 H11 N3 InChI=1S/C14H11N3/c1-2-4-
    13-11(3-1)9-16-10-14(13)1
    7-12-5-7-15-8-6-12/h1-10H
    ,(H,15,17);
    FLAHEXULHVZYHT-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2Nc3ccncc3; N(c1ccncc1)c2
    cncc3ccccc23    		 N-pyridin-4-ylisoquinolin-4-amine
    40649
    W97
    CHEMBL3039529
    DB12209
    ZINC000095627912    		 1 C12 H14 N4 O InChI=1S/C12H14N4O/c1-4-8
    -7-13-10-11(14-8)16(12(17
    )15-10)9(5-2)6-3/h1,7,9H,
    5-6H2,2-3H3,(H,13,15,17);
    RSQGZEAXODVTOL-UHFFFAOYSA-N    		 CCC(CC)n1c2c(ncc(n2)C#C)nc1O; CCC(CC)n1c
    (O)nc2ncc(nc12)C#C; C#Cc1cnc2c(n1)n(c(n2
    )O)C(CC)CC    		 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
    40650
    W98    		 1 C9 H13 N O2 S2 InChI=1S/C9H13NO2S2/c1-14
    (11,12)10(8-4-5-8)7-9-3-2
    -6-13-9/h2-3,6,8H,4-5,7H2
    ,1H3;
    NMSMYGVMMBHOAS-UHFFFAOYSA-N    		 O=S(C)(=O)N(Cc1cccs1)C1CC1; CS(=O)(=O)N(
    Cc1cccs1)C2CC2; C[S](=O)(=O)N(Cc1sccc1)C
    2CC2    		 N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide
    40651
    W99    		 8 C18 H21 N3 O3 S InChI=1S/C18H21N3O3S/c1-1
    1-5-12(2)8-21(7-11)17(22)
    14-9-25-18(20-14)19-13-3-
    4-15-16(6-13)24-10-23-15/
    h3-4,6,9,11-12H,5,7-8,10H
    2,1-2H3,(H,19,20)/t11-,12
    +;
    UBMOUBBRNPNZPM-TXEJJXNPSA-N    		 CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OC
    O4)C; C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(
    Nc3ccc4OCOc4c3)n2; C[CH]1C[CH](C)CN(C1)C
    (=O)c2csc(Nc3ccc4OCOc4c3)n2; C[C@@H]1C[C
    @@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO
    4)C    		 [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
    40652
    W9A
    CHEMBL5083918    		 2 C17 H28 F N O2 InChI=1S/C17H28FNO2/c1-3-
    5-13(6-4-2)12-21-17-11-14
    (7-8-15(17)18)16(20)9-10-
    19/h7-8,11,13,16,20H,3-6,
    9-10,12,19H2,1-2H3/t16-/m
    1/s1;
    WDYVEMOTVIKKNU-MRXNPFEDSA-N    		 C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN; CCCC(
    CCC)COc1cc(ccc1F)[CH](O)CCN; CCCC(CCC)CO
    c1cc(ccc1F)C(CCN)O; CCCC(CCC)COc1cc(ccc1
    F)[C@@H](CCN)O; CCCC(CCC)COc1cc(ccc1F)[C
    @H](O)CCN    		 (1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
    40653
    W9B    		 2 C17 H23 F3 O4 InChI=1S/C17H23F3O4/c1-14
    (2,3)9-7-10(15(4,5)6)12(2
    1)11(8-9)16(24,13(22)23)1
    7(18,19)20/h7-8,21,24H,1-
    6H3,(H,22,23)/t16-/m1/s1;
    ZEMDUTKBHNQQIG-MRXNPFEDSA-N    		 CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=
    O)O)(C(F)(F)F)O; OC(c1cc(cc(c1O)C(C)(C)C
    )C(C)(C)C)(C(=O)O)C(F)(F)F; CC(C)(C)c1cc
    (c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(
    C)C; CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(
    F)F)O)O)C(C)(C)C; CC(C)(C)c1cc(c(O)c(c1)
    [C](O)(C(O)=O)C(F)(F)F)C(C)(C)C    		 (2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
    40654
    W9C    		 0 C27 H41 O8 InChI=1S/C27H42O8/c1-13(2
    )19-8-16-9-25(11-28)18-7-
    6-14(3)17(18)10-26(16,27(
    19,25)24(31)32)12-34-23-2
    1(30)20(29)22(33-5)15(4)3
    5-23/h11,13-23,29-30H,6-1
    0,12H2,1-5H3,(H,31,32)/p-
    1/t14-,15-,16+,17-,18-,19
    +,20+,21+,22-,23+,25+,26+
    ,27+/m1/s1;
    DIBGPTPYRVEPSP-LFCZXAENSA-M    		 CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)[O-]
    )C(C)C)COC5C(C(C(C(O5)C)OC)O)O; C[C@@H]1
    CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@H]([C@
    @]3([C@@]2(C4)C=O)C(=O)[O-])C(C)C)CO[C@@
    H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O
    ; CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](
    C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C([
    O-])=O)C=O)[CH](O)[CH]1O; CO[C@@H]1[C@@H
    ](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C
    @H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C
    ([O-])=O)C=O)[C@@H](O)[C@@H]1O; CC(C)C1C
    C2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C(
    O)C2O)C13C([O-])=O    		 (1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
    40655
    W9D
    CHEMBL4748154    		 2 C24 H22 N6 O4 InChI=1S/C24H22N6O4/c1-24
    (2)18-10-15(8-9-16(18)22(
    32)34-24)27-23-25-11-17(2
    1-30-26-13-33-21)20(29-23
    )28-19(12-31)14-6-4-3-5-7
    -14/h3-11,13,19,31H,12H2,
    1-2H3,(H2,25,27,28,29)/t1
    9-/m1/s1;
    RVSSNRBUPQUIEG-LJQANCHMSA-N    		 CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4cc
    ccc4)n3)c5ocnn5)cc12; CC1(c2cc(ccc2C(=O)
    O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco
    5)C; CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC
    (CO)c4ccccc4)c5nnco5)C; c1cc(cc2c1C(OC2(
    C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc
    5; CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)
    c4ccccc4)n3)c5ocnn5)cc12    		 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
    40656
    W9E
    ZINC000012650621    		 2 C8 H7 F3 N2 O InChI=1S/C8H7F3N2O/c9-8(1
    0,11)6-3-1-5(2-4-6)7(12)1
    3-14/h1-4,14H,(H2,12,13);
    QCVFLUSIBKAKPC-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)NO)C(F)(F)F; [H]/N=C(\c1cc
    c(cc1)C(F)(F)F)/NO; ONC(=N)c1ccc(cc1)C(F
    )(F)F; FC(F)(F)c1ccc(cc1)C(=N)NO    		 N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
    40657
    W9F    		 1 C11 H8 Cl2 N2 O2 S InChI=1S/C11H8Cl2N2O2S/c1
    -11(5-2-3-6(12)7(13)4-5)8
    (16)14-10(18)15-9(11)17/h
    2-4H,1H3,(H2,14,15,16,17,
    18);
    VFBNGIYTHHJIJA-UHFFFAOYSA-N    		 CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1; C
    C1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl; CC
    1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2    		 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
    40658
    W9G
    CHEMBL5186186    		 2 C17 H35 N O6 InChI=1S/C17H35NO6/c1-24-
    10-8-6-4-2-3-5-7-9-18-13-
    11-17(23,12-19)16(22)15(2
    1)14(13)20/h13-16,18-23H,
    2-12H2,1H3/t13-,14-,15+,1
    6-,17-/m0/s1;
    OJZIBLPPMMRULX-KSWRQPAISA-N    		 COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C
    @H]1O)O)O)(CO)O; COCCCCCCCCCNC1CC(C(C(C1
    O)O)O)(CO)O; N(C1CC(C(C(C1O)O)O)(O)CO)CC
    CCCCCCCOC; COCCCCCCCCCN[C@H]1C[C@](O)(CO
    )[C@@H](O)[C@H](O)[C@H]1O; COCCCCCCCCCN[
    CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
    40659
    W9H    		 1 C17 H13 N O2 S InChI=1S/C17H13NO2S/c19-1
    7(20)16-15(13-9-5-2-6-10-
    13)18-14(21-16)11-12-7-3-
    1-4-8-12/h1-10H,11H2,(H,1
    9,20);
    MKDPSENJELZGTK-UHFFFAOYSA-N    		 OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3; c1ccc(
    cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3; O=C(O)c1
    sc(Cc2ccccc2)nc1c1ccccc1    		 2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
    40660
    W9I
    ZINC000008700532    		 2 C5 H6 Br N3 InChI=1S/C5H6BrN3/c6-4-1-
    2-5(9-7)8-3-4/h1-3H,7H2,(
    H,8,9);
    QYQLEYTXFMOLEI-UHFFFAOYSA-N    		 NNc1ccc(Br)cn1; Brc1cnc(NN)cc1; c1cc(ncc
    1Br)NN    		 5-bromo-2-hydrazinylpyridine
    40661
    W9J
    ZINC000002087308    		 1 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-12
    -3-2-4(5(9)10)8-6(7)11/h4
    H,2-3H2,1H3,(H,9,10)(H3,7
    ,8,11)/t4-/m0/s1;
    DEWDMTSMCKXBNP-BYPYZUCNSA-N    		 CSCC[C@H](NC(N)=O)C(O)=O; CSCCC(C(=O)O)N
    C(=O)N; NC(NC(C(O)=O)CCSC)=O; CSCC[C@@H]
    (C(=O)O)NC(=O)N; CSCC[CH](NC(N)=O)C(O)=O    		 N-carbamoyl-L-methionine
    40662
    W9K    		 1 C13 H11 N O3 S2 InChI=1S/C13H11NO3S2/c15-
    9-3-1-8(2-4-9)10-7-13(5-6
    -18-10)11(16)14-12(17)19-
    13/h1-4,7,15H,5-6H2,(H,14
    ,16,17)/t13-/m1/s1;
    VJAVMIFSWYAVBZ-CYBMUJFWSA-N    		 c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O; Oc
    1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O; Oc
    1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O; Oc1ccc
    (cc1)C2=C[C]3(CCS2)SC(=O)NC3=O; c1cc(ccc
    1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O    		 (5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
    40663
    W9L
    ZINC000000395065    		 2 C13 H14 N2 O InChI=1S/C13H14N2O/c1-2-1
    4-13(16)15-12-9-5-7-10-6-
    3-4-8-11(10)12/h3-9H,2H2,
    1H3,(H2,14,15,16);
    SMNYGFHWZXVHCR-UHFFFAOYSA-N    		 CCNC(=O)Nc1cccc2c1cccc2; CCNC(=O)Nc1cccc
    2ccccc12; O=C(NCC)Nc2cccc1ccccc12    		 1-ethyl-3-naphthalen-1-ylurea
    40664
    W9M
    CHEMBL278489
    ZINC000000057287    		 2 C9 H10 Cl2 N2 O InChI=1S/C9H10Cl2N2O/c1-1
    3(2)9(14)12-6-3-4-7(10)8(
    11)5-6/h3-5H,1-2H3,(H,12,
    14);
    XMTQQYYKAHVGBJ-UHFFFAOYSA-N    		 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1; CN(C)C(=O)N
    c1ccc(c(c1)Cl)Cl; Clc1ccc(NC(=O)N(C)C)cc
    1Cl    		 3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
    40665
    W9N    		 1 C31 H33 N7 O2 InChI=1S/C31H33N7O2/c1-5-
    28(39)37-21-7-8-22(37)14-
    23(13-21)38-31-29(19(3)32
    -16-33-31)30(35-38)20-6-1
    1-27(18(2)12-20)40-24-9-1
    0-26-25(15-24)34-17-36(26
    )4/h6,9-12,15-17,21-23H,5
    ,7-8,13-14H2,1-4H3/t21-,2
    2+,23+;
    HOVNOYPBTGQGSF-JKHIJQBDSA-N    		 CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc
    (Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37;
    CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3
    )c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; CCC(=O)
    N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c(
    n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; Cn1cn
    c2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21
    )C1CC2CCC(C1)N2C(=O)CC; CCC(=O)N1[C@H]2C
    C[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C
    )cnc6c5)c(C)c4)c7c(C)ncnc37    		 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
    40666
    W9O    		 1 C11 H24 N4 InChI=1S/C11H24N4/c1-12-6
    -10-4-2-3-5-11(10)7-15-9-
    13-8-14-15/h10-14H,2-9H2,
    1H3/t10-,11+/m1/s1;
    RTSPEIWHIPINSG-MNOVXSKESA-N    		 CNC[CH]1CCCC[CH]1CN2CNCN2; CNCC1CCCCC1CN
    2CNCN2; CNCC1CCCCC1CN1CNCN1; CNC[C@H]1CC
    CC[C@H]1CN2CNCN2    		 N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine
    40667
    W9P
    CHEMBL5186609    		 2 C20 H31 N7 O7 InChI=1S/C20H31N7O7/c28-1
    1-20(32)10-15(17(29)18(30
    )19(20)31)22-8-4-2-1-3-7-
    21-14-6-5-13(9-16(14)27(3
    3)34)26-12-23-24-25-26/h5
    -6,9,12,15,17-19,21-22,28
    -32H,1-4,7-8,10-11H2/t15-
    ,17-,18+,19-,20-/m0/s1;
    AEVYKERIFGNKMO-UVBQOVKKSA-N    		 c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCN[
    C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO
    )O; OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[
    N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@
    @H]1O; N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCC
    Nc2ccc(cc2[N+](=O)[O-])n3cnnn3; c1cc(c(c
    c1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(
    C3O)O)O)(CO)O; OC[C]1(O)C[CH](NCCCCCCNc2
    ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](
    O)[CH]1O    		 (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
    40668
    W9Q    		 1 C16 H16 Cl N O3 InChI=1S/C16H16ClNO3/c1-7
    -10-6-11(12(7)16(19)20)13
    -14(18-21-15(10)13)8-2-4-
    9(17)5-3-8/h2-5,7,10-13,1
    5H,6H2,1H3,(H,19,20)/t7-,
    10+,11-,12+,13+,15+/m0/s1;
    DIXBEPXHIWBAHY-APLPMICTSA-N    		 C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2O
    N=C3c4ccc(Cl)cc4; O=C(O)C1C2CC(C1C)C1ON=
    C(C21)c1ccc(Cl)cc1; C[C@H]1[C@H]2C[C@@H]
    ([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(c
    c4)Cl; CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(c
    c4)Cl; C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=
    O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4    		 (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
    40669
    W9S
    CHEMBL222396
    ZINC000005157081    		 2 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-1-
    7(13,2-9)6(12)5(11)4(3)10
    /h3-6,9-13H,1-2,8H2/t3-,4
    -,5+,6-,7-/m0/s1;
    VDLOJRUTNRJDJO-ZYNSJIGGSA-N    		 C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)
    O)O)O)N; N[C@H]1C[C@](O)(CO)[C@@H](O)[C@
    H](O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)N;
    N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O;
    NC1C(C(C(C(CO)(C1)O)O)O)O    		 (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    40670
    W9T    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)7(17)8(18)11(21-4)
    22-9-5(2-14)23-12(20,3-15
    )10(9)19/h4-11,13-20H,1-3
    H2/t4-,5-,6+,7+,8-,9-,10+
    ,11+,12-/m1/s1;
    JCQLYHFGKNRPGE-FCVZTGTOSA-N    		 OC[CH]1O[CH](O[CH]2[CH](CO)O[C](O)(CO)[C
    H]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@
    H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O
    )[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O
    1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O; C([C@@H]
    1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[
    C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O; OC
    2C(OC1OC(CO)C(O)C(O)C1O)C(OC2(O)CO)CO    		 4-O-beta-D-galactopyranosyl-beta-D-fructofuranose
    40671
    W9U    		 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c15-1
    2(10-4-2-1-3-5-10)14-8-6-
    11(13-16)7-9-14/h10-11,13
    ,16H,1-9H2;
    BVXVXAAIOFQKMZ-UHFFFAOYSA-N    		 C1CCC(CC1)C(=O)N2CCC(CC2)NO; ONC1CCN(CC1
    )C(=O)C2CCCCC2; O=C(C1CCCCC1)N1CCC(NO)CC
    1    		 cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone
    40672
    W9V
    CHEMBL5173263    		 4 C21 H32 N6 O7 InChI=1S/C21H32N6O7/c28-1
    3-21(32)12-16(18(29)19(30
    )20(21)31)23-8-4-2-1-3-7-
    22-15-6-5-14(11-17(15)27(
    33)34)26-24-9-10-25-26/h5
    -6,9-11,16,18-20,22-23,28
    -32H,1-4,7-8,12-13H2/t16-
    ,18-,19+,20-,21-/m0/s1;
    BJRWBFFORRYEBK-RQUKQETFSA-N    		 c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC
    3CC(C(C(C3O)O)O)(CO)O; c1cc(c(cc1n2nccn2
    )[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]
    ([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O)C[CH
    ](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)
    [CH](O)[CH](O)[CH]1O; OC[C@@]1(O)C[C@H](
    NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C
    @H](O)[C@@H](O)[C@@H]1O; N(C1CC(C(C(C1O)
    O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2
    )n3nccn3    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
    40673
    W9W    		 1 C17 H19 N O3 S InChI=1S/C17H19NO3S/c19-1
    5(13-7-4-8-14(13)17(20)21
    )18-16-12(9-10-22-16)11-5
    -2-1-3-6-11/h1-3,5-6,12,2
    2H,4,7-10H2,(H,18,19)(H,2
    0,21)/t12-/m1/s1;
    XDQKNESBEHMSDU-GFCCVEGCSA-N    		 c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O
    ; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3
    ccccc3; O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1c
    cccc1; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C
    @@H]2c3ccccc3    		 2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    40674
    W9X    		 1 C23 H25 N7 O2 InChI=1S/C23H25N7O2/c1-12
    -5-6-17(31)13(2)20(12)30-
    21(24)18(19-22(30)27-15(4
    )14(3)26-19)23(32)28-9-10
    -29-16(11-28)7-8-25-29/h5
    -8,31H,9-11,24H2,1-4H3;
    BGGQMRVFAYRPSL-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C
    3)c5nc(C)c(C)nc25; Cc1ccc(c(c1n2c(c(c3c2
    nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O    		 [6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
    40675
    W9Y
    CHEMBL5196220    		 4 C21 H32 N6 O7 InChI=1S/C21H32N6O7/c28-1
    3-21(32)12-16(18(29)19(30
    )20(21)31)23-8-4-2-1-3-7-
    22-15-6-5-14(11-17(15)27(
    33)34)26-10-9-24-25-26/h5
    -6,9-11,16,18-20,22-23,28
    -32H,1-4,7-8,12-13H2/t16-
    ,18-,19+,20-,21-/m0/s1;
    XQDBSGWKEMRNGZ-RQUKQETFSA-N    		 OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+](
    [O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1
    O; N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])=
    O)C3C(O)C(C(C(C3)(CO)O)O)O; c1cc(c(cc1n2
    ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@](
    [C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O
    )C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3c
    cnn3)[CH](O)[CH](O)[CH]1O; c1cc(c(cc1n2c
    cnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O
    )O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
    40676
    W9Z
    CHEMBL2431819    		 1 C20 H17 N7 InChI=1S/C20H17N7/c1-13(1
    4-5-6-17-15(10-14)4-3-9-2
    1-17)20-24-23-19-8-7-18(2
    5-27(19)20)16-11-22-26(2)
    12-16/h3-13H,1-2H3/t13-/m
    0/s1;
    VQYHPUHKYSSEOB-ZDUSSCGKSA-N    		 CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn
    (c5)C; C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3
    nc(cc4)c5cnn(c5)C; n1nc4ccc(nn4c1C(c3cc2
    cccnc2cc3)C)c5cn(nc5)C; C[CH](c1ccc2nccc
    c2c1)c3nnc4ccc(nn34)c5cnn(C)c5; C[C@@H](
    c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5    		 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
    40677
    WA0
    ZINC000009156388    		 1 C11 H13 N3 InChI=1S/C11H13N3/c12-10(
    8-11-13-6-7-14-11)9-4-2-1
    -3-5-9/h1-7,10H,8,12H2,(H
    ,13,14)/t10-/m1/s1;
    UILZJHCFDFUHKX-SNVBAGLBSA-N    		 c1ccc(cc1)[C@@H](Cc2[nH]ccn2)N; c1ccc(cc
    1)C(Cc2[nH]ccn2)N; NC(Cc1ncc[NH]1)c1cccc
    c1; N[C@H](Cc1[nH]ccn1)c2ccccc2; N[CH](C
    c1[nH]ccn1)c2ccccc2    		 (1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine
    40678
    WA1
    CHEMBL505661
    ZINC000000073715    		 2 C9 H8 N4 O S InChI=1S/C9H8N4OS/c14-9(1
    2-8-6-10-13-15-8)11-7-4-2
    -1-3-5-7/h1-6H,(H2,11,12,
    14);
    HFCYZXMHUIHAQI-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)Nc2cnns2; O=C(Nc1snnc1)N
    c2ccccc2; O=C(Nc1ccccc1)Nc2snnc2    		 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea;
    THIDIAZURON
    40679
    WA2
    ZINC000000057292    		 2 C10 H15 N5 O InChI=1S/C10H15N5O/c1-7(4
    -16)2-3-11-9-8-10(13-5-12
    -8)15-6-14-9/h5-7,16H,2-4
    H2,1H3,(H2,11,12,13,14,15
    )/t7-/m1/s1;
    XXFACTAYGKKOQB-SSDOTTSWSA-N    		 CC(CCNc1c2c(nc[nH]2)ncn1)CO; C[C@H](CCNc
    1c2c(nc[nH]2)ncn1)CO; C[CH](CO)CCNc1ncnc
    2nc[nH]c12; C[C@@H](CO)CCNc1ncnc2nc[nH]c
    12; n1c(c2c(nc1)ncn2)NCCC(C)CO    		 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
    40680
    WA3    		 4 C42 H68 N6 O27 S4 InChI=1S/C42H68N6O27S4/c4
    9-5-15-21(53)27(59)33(65)
    39(71-15)78-41-35(67)29(6
    1)23(55)17(73-41)9-76-7-1
    1-1-47(45-43-11)3-13-19(5
    1)25(57)31(63)37(69-13)75
    -38-32(64)26(58)20(52)14(
    70-38)4-48-2-12(44-46-48)
    8-77-10-18-24(56)30(62)36
    (68)42(74-18)79-40-34(66)
    28(60)22(54)16(6-50)72-40
    /h1-2,13-42,49-68H,3-10H2
    /t13-,14-,15-,16+,17-,18-
    ,19-,20-,21+,22+,23-,24-,
    25+,26+,27+,28+,29+,30+,3
    1-,32-,33-,34-,35-,36-,37
    -,38-,39+,40+,41+,42+/m1/
    s1;
    BEFBDKWEVXNDEF-GYSUOSJOSA-N    		 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C
    [C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H
    ]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@
    H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)n
    n6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@
    H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]
    2O)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1C[C
    @@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)Cn4cc(nn4)
    CSC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)S
    [C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O
    )O)O)O)O)O)O)O)O)O)O)CSC[C@@H]7[C@H]([C@
    @H]([C@H]([C@@H](O7)S[C@H]8[C@@H]([C@H](
    [C@H]([C@H](O8)CO)O)O)O)O)O)O; c1c(nnn1C
    C2C(C(C(C(O2)OC3C(C(C(C(O3)Cn4cc(nn4)CSC
    C5C(C(C(C(O5)SC6C(C(C(C(O6)CO)O)O)O)O)O)
    O)O)O)O)O)O)O)CSCC7C(C(C(C(O7)SC8C(C(C(C
    (O8)CO)O)O)O)O)O)O; OC[CH]1O[CH](S[CH]2O
    [CH](CSCc3cn(C[CH]4O[CH](O[CH]5O[CH](Cn6
    cc(CSC[CH]7O[CH](S[CH]8O[CH](CO)[CH](O)[
    CH](O)[CH]8O)[CH](O)[CH](O)[CH]7O)nn6)[C
    H](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)
    nn3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[
    CH]1O; C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C(
    C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC
    (C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C(
    SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8    		 (2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol
    40681
    WA4    		 1 C11 H5 F6 N O S2 InChI=1S/C11H5F6NOS2/c12-
    10(13,14)20-6-4-7(21-11(1
    5,16)17)9(19)8-5(6)2-1-3-
    18-8/h1-4,19H;
    LXUZVSQMUCQOSQ-UHFFFAOYSA-N    		 c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F;
    Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12;
    FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O    		 5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
    40682
    WA5    		 1 C16 H12 F2 N4 O3 InChI=1S/C16H12F2N4O3/c17
    -9-4-3-8(11(18)6-9)7-21-1
    5(23)12-13(19)10-2-1-5-20
    -14(10)22(25)16(12)24/h1-
    6,12,19,25H,7H2,(H,21,23)
    /b19-13+/t12-/m1/s1;
    KQQAEMXQZXBXSU-MCMJHOFTSA-N    		 ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)
    c3cccnc13; c1cc2c(nc1)N(C(=O)C(C2=N)C(=O
    )NCc3ccc(cc3F)F)O; ON1C(=O)[CH](C(=O)NCc
    2ccc(F)cc2F)C(=N)c3cccnc13; [H]/N=C/1\c2
    cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O    		 4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
    40683
    WA7
    CHEMBL5188815    		 2 C17 H26 N6 O7 InChI=1S/C17H26N6O7/c18-2
    2-21-10-3-4-11(13(7-10)23
    (29)30)19-5-1-2-6-20-12-8
    -17(28,9-24)16(27)15(26)1
    4(12)25/h3-4,7,12,14-16,1
    9-20,24-28H,1-2,5-6,8-9H2
    /t12-,14-,15+,16-,17-/m0/
    s1;
    XGHNPDUMSGEFTQ-RKOFLFEYSA-N    		 OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])
    =O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; OC[
    C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])
    =O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
    ; N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N
    -])C2C(C(C(C(C2)(CO)O)O)O)O; c1cc(c(cc1N
    =[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C
    2O)O)O)(CO)O; c1cc(c(cc1N=[N+]=[N-])[N+]
    (=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]
    ([C@H]2O)O)O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol
    40684
    WA8
    ZINC000045000811    		 2 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-3-
    8-14(9-4-2)13(17)11-15-10
    -6-5-7-12(15)16/h3-7,10H,
    1-2,8-9,11H2;
    ZBQFMTQYENBQPV-UHFFFAOYSA-N    		 C=CCN(CC=C)C(=O)CN1C=CC=CC1=O; O=C(CN1C=
    CC=CC1=O)N(CC=C)CC=C    		 2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide
    40685
    WA9
    ZINC000036310705    		 2 C23 H20 Cl2 O5 InChI=1S/C23H20Cl2O5/c1-2
    8-22(23(26)27)17-9-6-12-2
    0(29-13-15-7-2-4-10-18(15
    )24)21(17)30-14-16-8-3-5-
    11-19(16)25/h2-12,22H,13-
    14H2,1H3,(H,26,27)/t22-/m
    1/s1;
    CWACAJRSVNPLPE-JOCHJYFZSA-N    		 CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3
    ccccc3Cl; CO[C@@H](C(O)=O)c1cccc(OCc2ccc
    cc2Cl)c1OCc3ccccc3Cl; COC(c1cccc(c1OCc2c
    cccc2Cl)OCc3ccccc3Cl)C(=O)O; CO[C@H](c1c
    ccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O;
    Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccc
    cc1Cl    		 (2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
    40686
    WAA    		 14 C31 H40 N2 O3 InChI=1S/C31H40N2O3/c1-19
    (2)20-10-12-24-21(16-20)1
    1-13-27-30(24,3)14-7-15-3
    1(27,4)29(36)33-26(28(34)
    35)17-22-18-32-25-9-6-5-8
    -23(22)25/h5-6,8-9,11,16,
    18-19,24,26-27,32H,7,10,1
    2-15,17H2,1-4H3,(H,33,36)
    (H,34,35)/t24-,26-,27+,30
    +,31+/m0/s1;
    OJEFOZMIUSTGFI-JXNLRDJHSA-N    		 CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC
    (Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2
    =CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C
    (=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C;
    CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O
    )N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1
    ; CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3
    (C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O
    )[C@H]2CC1    		 (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid;
    N-Abietoyl-L-Tryptophan
    40687
    WAB    		 2 C21 H24 Cl N7 O S InChI=1S/C21H24ClN7OS/c1-
    12-18(23)21(11-30-12)5-8-
    29(9-6-21)15-10-26-20-13(
    27-15)2-3-16(28-20)31-14-
    4-7-25-19(24)17(14)22/h2-
    4,7,10,12,18H,5-6,8-9,11,
    23H2,1H3,(H2,24,25)/t12-,
    18+/m0/s1;
    CNWPAKCFVFDYQN-KPZWWZAWSA-N    		 Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(
    C)C3N)c1Cl; CC1C(C2(CCN(CC2)c3cnc4c(n3)c
    cc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[C@@H]1OCC2
    (CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)
    [C@@H]1N; C[C@H]1[C@H](C2(CCN(CC2)c3cnc4
    c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[CH]1
    OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc
    4n3)[CH]1N    		 (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
    40688
    WAC
    DB01967
    ZINC000016051423    		 1 C21 H29 N3 O3 S InChI=1S/C21H29N3O3S/c1-1
    5(2)28(26,27)22-11-7-13-2
    4-17-9-4-3-8-16(17)20-19(
    25)14-23-12-6-5-10-18(23)
    21(20)24/h3-4,8-9,15,18,2
    2H,5-7,10-14H2,1-2H3/t18-
    /m0/s1;
    LICJTIDRHJECTD-SFHVURJKSA-N    		 CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4
    CC3=O; CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C
    (=O)CN4CCCC[CH]4c13; CC(C)[S](=O)(=O)NCC
    Cn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13; CC(C
    )S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[
    N@]4CC3=O    		 N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
    40689
    WAD
    ZINC000008218287    		 1 C18 H36 O3 InChI=1S/C18H36O3/c1-2-3-
    4-5-8-11-14-17(19)15-12-9
    -6-7-10-13-16-18(20)21/h1
    7,19H,2-16H2,1H3,(H,20,21
    )/t17-/m1/s1;
    PAZZVPKITDJCPV-QGZVFWFLSA-N    		 CCCCCCCC[C@H](CCCCCCCCC(=O)O)O; CCCCCCCC
    [C@@H](O)CCCCCCCCC(O)=O; CCCCCCCCC(CCCCC
    CCCC(=O)O)O; CCCCCCCC[CH](O)CCCCCCCCC(O)
    =O; C(CCCCC(CCCCCCCCC(O)=O)O)CCC    		 (10R)-10-hydroxyoctadecanoic acid;
    (R)-10-Hydroxystearic acid
    40690
    WAE
    ZINC000000053873    		 1 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-7-5
    -4-6-8(2)9(7)10-13(3,11)1
    2/h4-6,10H,1-3H3;
    CLMPXVSJALKBTQ-UHFFFAOYSA-N    		 Cc1cccc(c1NS(=O)(=O)C)C; O=S(C)(=O)Nc1c(
    C)cccc1C; Cc1cccc(C)c1N[S](C)(=O)=O    		 N-(2,6-dimethylphenyl)methanesulfonamide
    40691
    WAF
    CHEMBL3617543
    ZINC000145002146    		 1 C6 H5 N O3 S InChI=1S/C6H5NO3S/c8-6(9)
    4-2-1-3-5(11)7(4)10/h1-3,
    10H,(H,8,9);
    BNYCWOPXGQKREA-UHFFFAOYSA-N    		 C1=CC(=S)N(C(=C1)C(=O)O)O; ON1C(=S)C=CC=
    C1C(O)=O; S=C1C=CC=C(C(=O)O)N1O    		 1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
    40692
    WAH
    ZINC000016578245    		 2 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-2-
    11-14(12,13)7-8-3-5-9(10)
    6-4-8/h3-6,11H,2,7H2,1H3;
    XYQKYGZWSZZGOM-UHFFFAOYSA-N    		 CCN[S](=O)(=O)Cc1ccc(F)cc1; CCNS(=O)(=O)
    Cc1ccc(cc1)F; Fc1ccc(CS(=O)(=O)NCC)cc1    		 N-ethyl-1-(4-fluorophenyl)methanesulfonamide
    40693
    WAI
    CHEMBL1161626
    DB03916
    ZINC000022921405    		 1 C22 H26 Cl N7 InChI=1S/C22H26ClN7/c1-16
    -2-3-18(15-19(16)23)27-22
    -26-8-5-20(28-22)17-4-7-2
    5-21(14-17)30-12-10-29(9-
    6-24)11-13-30/h2-5,7-8,14
    -15H,6,9-13,24H2,1H3,(H,2
    6,27,28);
    RHOOHUMOHVIXEF-UHFFFAOYSA-N    		 Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(
    CCN)CC4)C; Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N
    4CCN(CCN)CC4)cc1Cl; Cc1ccc(cc1Cl)Nc2nccc
    (n2)c3ccnc(c3)N4CCN(CC4)CCN    		 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
    40694
    WAK    		 3 C21 H22 N4 O S InChI=1S/C21H22N4OS/c26-1
    9-17(6-12-1-2-16-18(7-12)
    27-11-22-16)23-20(24-19)2
    5-21-8-13-3-14(9-21)5-15(
    4-13)10-21/h1-2,6-7,11,13
    -15H,3-5,8-10H2,(H2,23,24
    ,25,26)/b17-6-/t13-,14+,1
    5-,21-;
    HEVBCYZPXGZFGS-KDBINBPISA-N    		 O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(
    CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2)
    NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(=
    O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c
    c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C
    C(C6)C5)scn2    		 (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
    40695
    WAL    		 1 C19 H22 N8 InChI=1S/C19H22N8/c1-4-13
    (2)11-17-24-25-18-12-14(7
    -10-27(17)18)15-5-8-20-19
    (22-15)23-16-6-9-21-26(16
    )3/h5-10,12-13H,4,11H2,1-
    3H3,(H,20,22,23)/t13-/m0/
    s1;
    ZKROPNQERHXKAI-ZDUSSCGKSA-N    		 CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4
    C; CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4c
    cnn4C)n3; CC[C@H](C)Cc1nnc2n1ccc(c2)c3cc
    nc(n3)Nc4ccnn4C; CC[CH](C)Cc1nnc2cc(ccn1
    2)c3ccnc(Nc4ccnn4C)n3; Cn1nccc1Nc1nccc(n
    1)c1cc2nnc(CC(C)CC)n2cc1    		 (4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
    40696
    WAM
    ZINC000004900198    		 0 C20 H19 N2 O3 InChI=1S/C20H18N2O3/c1-22
    -14(9-7-13-8-10-18(23)19(
    11-13)25-2)12-16(20(21)24
    )15-5-3-4-6-17(15)22/h3-1
    2H,1-2H3,(H2,21,24)/p+1;
    VIXQOJJAMXIXBH-UHFFFAOYSA-O    		 C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)
    C(=O)N; COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3cc
    ccc3[n+]2C; COc1cc(ccc1O)\C=C\c2cc(C(N)=
    O)c3ccccc3[n+]2C; C[n+]1c2ccccc2c(cc1C=C
    c3ccc(c(c3)OC)O)C(=O)N; C[n+]1c(cc(c2c1c
    ccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O    		 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
    40697
    WAN
    CHEMBL1236703
    DB08729    		 1 C15 H19 N5 O4 S2 InChI=1S/C15H19N5O4S2/c1-
    4-6-9-11-12(20(3)19-9)14(
    21)18-13(17-11)8-7-10(26(
    16,22)23)25-15(8)24-5-2/h
    7H,4-6H2,1-3H3,(H2,16,22,
    23)(H,17,18,21);
    FENWRHVHBZQJGW-UHFFFAOYSA-N    		 O=S(=O)(N)c3sc(OCC)c(C1=Nc2c(C(=O)N1)n(n
    c2CCC)C)c3; CCCc1c2c(n(n1)C)C(=O)NC(=N2)
    c3cc(sc3OCC)S(=O)(=O)N; CCCc1nn(C)c2C(=O
    )NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O    		 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
    40698
    WAO
    ZINC000195576655    		 1 C10 H9 Cl F N3 O InChI=1S/C10H9ClFN3O/c1-1
    4-6-13-15(10(14)16)5-7-2-
    3-9(12)8(11)4-7/h2-4,6H,5
    H2,1H3;
    XYJULHJUPZIRQX-UHFFFAOYSA-N    		 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O; Fc1ccc(cc
    1Cl)CN1N=CN(C)C1=O; CN1C=NN(C1=O)Cc2ccc(
    c(c2)Cl)F    		 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    40699
    WAP    		 2 C18 H15 N9 InChI=1S/C18H15N9/c19-8-1
    2-9-22-27-17(24-13-4-5-13
    )7-16(25-18(12)27)23-14-2
    -1-3-15(6-14)26-10-20-21-
    11-26/h1-3,6-7,9-11,13,24
    H,4-5H2,(H,23,25);
    ZWDZBVVAOMPNNO-UHFFFAOYSA-N    		 c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#
    N)NC5CC5; N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c
    4)n5cnnc5)nc12    		 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    40700
    WAQ
    ZINC000584905729    		 4 C17 H24 N5 O10 P InChI=1S/C17H24N5O10P/c18
    -15-12-16(20-7-19-15)22(8
    -21-12)17-14(27)13(26)9(3
    1-17)6-30-33(28,29)32-11(
    25)5-3-1-2-4-10(23)24/h7-
    9,13-14,17,26-27H,1-6H2,(
    H,23,24)(H,28,29)(H2,18,1
    9,20)/t9-,13-,14-,17-/m1/
    s1;
    CPQFOEZUJPOPAM-KRQFVHPKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(
    =O)CCCCCC(=O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[
    CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC
    CCC(=O)O)O)O)N    		 PIMELOYL-AMP
    40701
    WAR    		 6 C45 H91 N O4 InChI=1S/C45H91NO4/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-26-27-28-
    30-32-34-36-38-40-44(49)4
    6-42(41-47)45(50)43(48)39
    -37-35-33-31-29-16-14-12-
    10-8-6-4-2/h42-43,45,47-4
    8,50H,3-41H2,1-2H3,(H,46,
    49)/t42-,43+,45-/m0/s1;
    GQBDWMHDFCUVJD-LKFPOFNCSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C
    O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; CCCC
    CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCC
    CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCCC(=
    O)N[CH](CO)[CH](O)[CH](O)CCCCCCCCCCCCCC    		 ~{N}-[(2~{S},3~{S},4~{R})-1,3,4-tris(oxidanyl)octadecan-2-yl]heptacosanamide
    40702
    WAS    		 6 C18 H31 N7 O9 InChI=1S/C18H31N7O9/c19-2
    4-23-10-1-2-11(13(7-10)25
    (32)33)21-5-6-34-17(30)22
    -4-3-20-12-8-18(31,9-26)1
    6(29)15(28)14(12)27/h1-2,
    7,12,14-16,20-21,23-24,26
    -29,31H,3-6,8-9,19H2,(H,2
    2,30)/t12-,14-,15+,16-,18
    -/m0/s1;
    RDKDXFWNGAUKLV-IJCAJFLPSA-N    		 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN
    C2CC(C(C(C2O)O)O)(CO)O; N(CCNC(=O)OCCNc1
    ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2
    )O)O)O)O; NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[
    C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)
    [N+]([O-])=O; c1cc(c(cc1NNN)[N+](=O)[O-]
    )NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H](
    [C@H]2O)O)O)(CO)O; NNNc1ccc(NCCOC(=O)NCC
    N[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(
    c1)[N+]([O-])=O    		 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate
    40703
    WAU    		 2 C17 H14 N10 InChI=1S/C17H14N10/c18-7-
    11-8-22-27-16(24-12-1-2-1
    2)6-14(25-17(11)27)23-13-
    3-4-19-15(5-13)26-9-20-21
    -10-26/h3-6,8-10,12,24H,1
    -2H2,(H,19,23,25);
    ZJVFPYPVBVBLGY-UHFFFAOYSA-N    		 c1cnc(cc1Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4)n
    5cnnc5; N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)
    n5cnnc5)nc12    		 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    40704
    WAV    		 2 C17 H30 N6 O8 InChI=1S/C17H30N6O8/c18-2
    2-21-10-1-2-11(13(7-10)23
    (29)30)19-3-5-31-6-4-20-1
    2-8-17(28,9-24)16(27)15(2
    6)14(12)25/h1-2,7,12,14-1
    6,19-22,24-28H,3-6,8-9,18
    H2/t12-,14-,15+,16-,17-/m
    0/s1;
    DYANQIPKBSETSL-RKOFLFEYSA-N    		 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2
    C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; N
    NNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[C
    H](O)[CH]2O)c(c1)[N+]([O-])=O; NNNc1ccc(
    NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](
    O)[C@H]2O)c(c1)[N+]([O-])=O; N(CCOCCNc1c
    cc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C
    2)O)O)O; c1cc(c(cc1NNN)[N+](=O)[O-])NCCO
    CCNC2CC(C(C(C2O)O)O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol
    40705
    WAX
    ZINC000003111380    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-1
    0-3-1-2-9(8-10)11(14)13-4
    -6-15-7-5-13/h1-3,8H,4-7,
    12H2;
    RFFVEVKGZGRRCP-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)N2CCOCC2; O=C(c1cccc(N
    )c1)N1CCOCC1; Nc1cccc(c1)C(=O)N2CCOCC2    		 (3-aminophenyl)(morpholin-4-yl)methanone
    40706
    WAY
    CHEMBL70176
    DB02071
    ZINC000000602968    		 2 C21 H21 N3 O5 S InChI=1S/C21H21N3O5S/c1-1
    5-5-3-7-19(21(25)23-26)20
    (15)24(14-16-6-4-12-22-13
    -16)30(27,28)18-10-8-17(2
    9-2)9-11-18/h3-13,26H,14H
    2,1-2H3,(H,23,25);
    AINJYWXKBKRQSX-UHFFFAOYSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C
    )cccc3C(=O)NO; O=C(NO)c3cccc(c3N(S(=O)(=
    O)c1ccc(OC)cc1)Cc2cccnc2)C; Cc1cccc(c1N(
    Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO    		 N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE;
    WAY-151693
    40707
    WAZ    		 1 C18 H22 N4 O2 S InChI=1S/C18H22N4O2S/c1-1
    1(2)6-13(9-24-3)20-18-21-
    15(17(23)22-18)7-12-4-5-1
    4-16(8-12)25-10-19-14/h4-
    5,7-8,10-11,13H,6,9H2,1-3
    H3,(H2,20,21,22,23)/b15-7
    -/t13-/m1/s1;
    CHQYAWLKOUOTQO-QVYJARAXSA-N    		 CC(C)C[C@H](COC)NC1=N/C(=C\c2ccc3c(c2)sc
    n3)/C(=O)N1; COC[C@@H](CC(C)C)NC1=NC(=C\
    c2ccc3ncsc3c2)/C(=O)N1; CC(C)CC(COC)NC1=
    NC(=Cc2ccc3c(c2)scn3)C(=O)N1; COC[CH](CC
    (C)C)NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1    		 (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one
    40708
    WB1
    ZINC000020269197    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-2-
    3-7-8(10(12)13)5-11-9(7)4
    -6/h2-5,11H,1H3,(H,12,13);
    PHHZCIOPSFQASN-UHFFFAOYSA-N    		 Cc1ccc2c([nH]cc2C(O)=O)c1; c1c(C)ccc2c(C
    (O)=O)cnc12; Cc1ccc2c(c1)[nH]cc2C(=O)O    		 6-methyl-1H-indole-3-carboxylic acid
    40709
    WB2
    CHEMBL2158488    		 1 C52 H48 N4 O14 S2 InChI=1S/C52H48N4O14S2/c1
    -27(2)43(57)53-33-17-11-2
    9(12-18-33)45(59)55-51(49
    (63)64)41(31-15-21-35(37(
    25-31)67-5)69-47(61)39-9-
    7-23-71-39)52(50(65)66,56
    -46(60)30-13-19-34(20-14-
    30)54-44(58)28(3)4)42(51)
    32-16-22-36(38(26-32)68-6
    )70-48(62)40-10-8-24-72-4
    0/h7-28,41-42H,1-6H3,(H,5
    3,57)(H,54,58)(H,55,59)(H
    ,56,60)(H,63,64)(H,65,66)
    /t41-,42+,51+,52-;
    YCBYMFFEJARIGU-OKSULDPSSA-N    		 COc1cc(ccc1OC(=O)c2sccc2)[CH]3[C](NC(=O)
    c4ccc(NC(=O)C(C)C)cc4)([CH](c5ccc(OC(=O)
    c6sccc6)c(OC)c5)[C]3(NC(=O)c7ccc(NC(=O)C
    (C)C)cc7)C(O)=O)C(O)=O; CC(C)C(=O)Nc1ccc
    (cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)
    c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)C(
    C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O;
    COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(
    =O)c4ccc(NC(=O)C(C)C)cc4)([C@H](c5ccc(OC
    (=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(N
    C(=O)C(C)C)cc7)C(O)=O)C(O)=O    		 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
    40710
    WB4
    CHEMBL4763995    		 3 C30 H29 N5 O2 S2 InChI=1S/C30H29N5O2S2/c1-
    38-26-12-5-4-10-23(26)29(
    36)32-15-7-6-11-24(35-30(
    37)27-18-31-19-39-27)28-3
    3-17-25(34-28)22-14-13-20
    -8-2-3-9-21(20)16-22/h2-5
    ,8-10,12-14,16-19,24H,6-7
    ,11,15H2,1H3,(H,32,36)(H,
    33,34)(H,35,37)/t24-/m0/s
    1;
    IBVNIPPBTCWYJG-DEOSSOPVSA-N    		 CSc1ccccc1C(=O)NCCCC[C@@H](c2[nH]c(cn2)c
    3ccc4ccccc4c3)NC(=O)c5cncs5; C(NC(=O)c1c
    ncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4
    cc5ccccc5cc4; CSc1ccccc1C(=O)NCCCC[C@H](
    NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
    ; CSc1ccccc1C(=O)NCCCCC(c2[nH]c(cn2)c3cc
    c4ccccc4c3)NC(=O)c5cncs5; CSc1ccccc1C(=O
    )NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4c
    cc5ccccc5c4    		 N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
    40711
    WB6
    ZINC000035247048    		 1 C10 H18 Cl N3 O2 S InChI=1S/C10H18ClN3O2S/c1
    -5-6-8(2)14(4)17(15,16)10
    -9(11)13(3)7-12-10/h7-8H,
    5-6H2,1-4H3/t8-/m0/s1;
    VOTAJWGOUUZPIW-QMMMGPOBSA-N    		 CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[
    CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; CCC[C
    @H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[C
    @H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; Clc1c
    (ncn1C)S(=O)(=O)N(C)C(C)CCC    		 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
    40712
    WB7
    CHEMBL5081557    		 2 C27 H29 Cl N2 O4 S2 InChI=1S/C27H29ClN2O4S2/c
    1-36(32,33)22-8-6-19(7-9-
    22)17-29-26(31)24-16-20-1
    0-15-34-27(25(20)35-24)11
    -13-30(14-12-27)18-21-4-2
    -3-5-23(21)28/h2-9,16H,10
    -15,17-18H2,1H3,(H,29,31);
    FADIARAUFGUAAD-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CC
    N(CC4)Cc5ccccc5Cl)c2)cc1; O=C(NCc1ccc(S(
    =O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl
    )OCCc5c4; CS(=O)(=O)c1ccc(cc1)CNC(=O)c2c
    c3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3    		 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
    40713
    WB8    		 0 C21 H22 N4 O S InChI=1S/C21H22N4OS/c26-1
    9-17(6-12-1-2-16-18(7-12)
    27-11-22-16)23-20(24-19)2
    5-21-8-13-3-14(9-21)5-15(
    4-13)10-21/h1-2,6-7,11,13
    -15H,3-5,8-10H2,(H2,23,24
    ,25,26)/b17-6-/t13-,14+,1
    5-,21-;
    HEVBCYZPXGZFGS-KDBINBPISA-N    		 O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(
    CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2)
    NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(=
    O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c
    c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C
    C(C6)C5)scn2    		 (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
    40714
    WB9
    ZINC000095889835    		 1 C26 H41 Br N O4 InChI=1S/C26H41BrNO4/c1-2
    6(2)21-6-5-19(22(26)16-21
    )7-11-31-12-8-28(9-13-32-
    14-10-28)18-20-15-24(29-3
    )25(30-4)17-23(20)27/h15,
    17,19,21-22H,5-14,16,18H2
    ,1-4H3/q+1/t19-,21+,22+/m
    0/s1;
    DDHUTBKXLWCZCO-KSEOMHKRSA-N    		 COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4
    C[C@H]3C4(C)C)CCOCC2)cc1OC; CC1(C2CCC(C1
    C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC
    )C; COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4
    C[CH]3C4(C)C)CCOCC2)cc1OC; CC1([C@@H]2CC
    [C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c
    (cc4Br)OC)OC)C    		 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
    40715
    WBA
    CHEMBL4753111    		 3 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c30
    -21-8-5-10-24(36)26(21)29
    (38)32-13-4-3-9-22(35-28(
    37)25-16-31-17-39-25)27-3
    3-15-23(34-27)20-12-11-18
    -6-1-2-7-19(18)14-20/h1-2
    ,5-8,10-12,14-17,22,36H,3
    -4,9,13H2,(H,32,38)(H,33,
    34)(H,35,37)/t22-/m0/s1;
    BBLOAIWXSMVTHJ-QFIPXVFZSA-N    		 c1ccc2cc(ccc2c1)c3cnc([nH]3)C(CCCCNC(=O)
    c4c(cccc4F)O)NC(=O)c5cncs5; c1ccc2cc(ccc
    2c1)c3cnc([nH]3)[C@H](CCCCNC(=O)c4c(cccc
    4F)O)NC(=O)c5cncs5; Oc1cccc(F)c1C(=O)NCC
    CC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5
    ccccc5c4; Oc1cccc(F)c1C(=O)NCCCC[CH](NC(
    =O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4; c
    5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)
    NC(c4cncs4)=O)=O)c5O)F    		 N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
    40716
    WBB
    ZINC000040017415    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-8-5
    -3-4-6-9(8)7-10(12)11-13-
    2/h3-6H,7H2,1-2H3,(H,11,1
    2);
    MUOXRMCJWFCWQP-UHFFFAOYSA-N    		 CONC(=O)Cc1ccccc1C; Cc1ccccc1CC(=O)NOC;
    O=C(Cc1ccccc1C)NOC    		 N-methoxy-2-(2-methylphenyl)acetamide
    40717
    WBD
    ZINC000005462529    		 0 C7 H4 Cl2 N2 InChI=1S/C7H4Cl2N2/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H,10,11);
    LLIARSREYVCQHL-UHFFFAOYSA-N    		 Clc1[nH]c2ccc(Cl)cc2n1; c1cc2c(cc1Cl)nc(
    [nH]2)Cl; c21c(nc(Cl)n1)ccc(c2)Cl    		 2,5-dichloro-1H-benzimidazole
    40718
    WBF
    ZINC000003887093    		 2 C8 H9 F N2 O S InChI=1S/C8H9FN2OS/c9-6-3
    -1-2-4-7(6)13-5-8(12)11-1
    0/h1-4H,5,10H2,(H,11,12);
    RONLEONBAODMIS-UHFFFAOYSA-N    		 c1ccc(c(c1)F)SCC(=O)NN; NNC(=O)CSc1ccccc
    1F    		 2-[(2-fluorophenyl)sulfanyl]acetohydrazide
    40719
    WBG
    CHEMBL4573938    		 1 C30 H27 N5 O2 InChI=1S/C30H27N5O2/c1-37
    -23-17-15-21(16-18-23)26-
    28(32-24-14-8-9-19-31-24)
    33-29-25(20-10-4-2-5-11-2
    0)27(34-35(29)30(26)36)22
    -12-6-3-7-13-22/h3,6-10,1
    2-19,33H,2,4-5,11H2,1H3,(
    H,31,32);
    HSVRUECLQUGTDS-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4
    )C5=CCCCC5)Nc6ccccn6; c1cnc(cc1)NC5=C(C(
    n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6cc
    c(cc6)OC; COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4
    n(nc(c5ccccc5)c4C6=CCCCC6)C2=O    		 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    40720
    WBI
    CHEMBL1765097
    ZINC000071316565    		 1 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c27-2
    1(17-4-6-19(7-5-17)26-12-
    2-1-3-13-26)25-20-14-18(1
    5-24-22(20)28)16-8-10-23-
    11-9-16/h4-11,14-15H,1-3,
    12-13H2,(H,24,28)(H,25,27
    );
    ABBVAIMDGQMDHS-UHFFFAOYSA-N    		 O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4
    ccncc4; O=C2NC=C(c1ccncc1)C=C2NC(=O)c3cc
    c(cc3)N4CCCCC4; c1cc(ccc1C(=O)NC2=CC(=CN
    C2=O)c3ccncc3)N4CCCCC4    		 N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
    40721
    WBJ    		 34 C12 H15 N2 O7 P InChI=1S/C12H15N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-4,15H,1,5-6H2,2H
    3,(H,16,17)(H2,18,19,20)/
    b14-10+;
    ILCWREDNKMRIGC-GXDHUFHOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=C)C(=O)O
    )O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C)
    /C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN=C(C
    =C)C(O)=O)c1O; Cc1c(c(C/N=C(/C(O)=O)\C=C
    )c(COP(O)(O)=O)cn1)O    		 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
    40722
    WBL
    ZINC000040939770    		 1 C8 H13 N3 O2 S2 InChI=1S/C8H13N3O2S2/c1-3
    -4-13-6(12)5(2)14-8-11-10
    -7(9)15-8/h5H,3-4H2,1-2H3
    ,(H2,9,10)/t5-/m0/s1;
    PXHOAHBFHLENRB-YFKPBYRVSA-N    		 Nc1nnc(SC(C)C(=O)OCCC)s1; CCCOC(=O)C(C)S
    c1nnc(s1)N; CCCOC(=O)[C@H](C)Sc1sc(N)nn1
    ; CCCOC(=O)[CH](C)Sc1sc(N)nn1; CCCOC(=O)
    [C@H](C)Sc1nnc(s1)N    		 propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
    40723
    WBM
    CHEMBL4875209    		 1 C21 H16 N6 O InChI=1S/C21H16N6O/c28-18
    -13-17(23-16-11-12-22-25-
    16)24-21-19(14-7-3-1-4-8-
    14)20(26-27(18)21)15-9-5-
    2-6-10-15/h1-13,24H,(H2,2
    2,23,25);
    KQJFTUHJFJEMTE-UHFFFAOYSA-N    		 O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c
    5ccccc5; c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc
    4cc[nH]n4)c5ccccc5; c1cnnc1NC5=CC(n3c(c(
    c(c2ccccc2)n3)c4ccccc4)N5)=O    		 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    40724
    WBN    		 2 C22 H22 N4 O3 S InChI=1S/C22H22N4O3S/c1-1
    4-20(30-13-25-14)16-7-5-1
    5(6-8-16)11-24-21(28)18-1
    0-17(27)12-26(22(18)29)19
    -4-2-3-9-23-19/h2-9,13,17
    -18,27H,10-12H2,1H3,(H,24
    ,28)/t17-,18-/m1/s1;
    LCYOGYSKPSKGLU-QZTJIDSGSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H](
    CN(C3=O)c4ccccn4)O; Cc1c(scn1)c2ccc(cc2)
    CNC(=O)C3CC(CN(C3=O)c4ccccn4)O; Cc1ncsc1
    c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4c
    cccn4)cc2; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[C
    H](O)CN(C3=O)c4ccccn4)cc2    		 (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
    40725
    WBP
    ZINC000097608019    		 4 C12 H10 O3 InChI=1S/C12H10O3/c13-10-
    6-2-1-4-8(10)9-5-3-7-11(1
    4)12(9)15/h1-7,13-15H;
    USBNIYMZDQVDSO-UHFFFAOYSA-N    		 Oc1cccc(c1O)c2ccccc2O; c1ccc(c(c1)c2cccc
    (c2O)O)O    		 3-(2-hydroxyphenyl)benzene-1,2-diol
    40726
    WBQ
    ZINC000035721247    		 2 C13 H17 N O4 InChI=1S/C13H17NO4/c1-18-
    11-7-3-2-6-10(11)14-12(15
    )8-4-5-9-13(16)17/h2-3,6-
    7H,4-5,8-9H2,1H3,(H,14,15
    )(H,16,17);
    HVJNOFLVHNEZLB-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)CCCCC(=O)O; COc1ccccc1NC
    (=O)CCCCC(O)=O    		 6-(2-methoxyanilino)-6-oxohexanoic acid
    40727
    WBR    		 1 C24 H25 N5 InChI=1S/C24H25N5/c1-5-18
    -19(16-12-8-6-9-13-16)20(
    17-14-10-7-11-15-17)21(23
    -26-28-29-27-23)22(25-18)
    24(2,3)4/h6-15H,5H2,1-4H3
    ,(H,26,27,28,29);
    ZADOXTBXBOBHNJ-UHFFFAOYSA-N    		 CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]
    1)c1ccccc1; CCc1c(c(c(c(n1)C(C)(C)C)c2[n
    H]nnn2)c3ccccc3)c4ccccc4; CCc1nc(c(c2[nH
    ]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C    		 (3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
    40728
    WBS
    CHEMBL4514699    		 1 C27 H20 N6 O2 InChI=1S/C27H20N6O2/c34-2
    0-13-11-18(12-14-20)23-25
    (29-21-15-16-28-31-21)30-
    26-22(17-7-3-1-4-8-17)24(
    32-33(26)27(23)35)19-9-5-
    2-6-10-19/h1-16,30,34H,(H
    2,28,29,31);
    JQISKVNEPAUUQB-UHFFFAOYSA-N    		 c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC
    =5Nc4nncc4)=O)ccc(c6)O; c1ccc(cc1)c2c(nn
    3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6
    ccccc6; Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n
    (nc(c5ccccc5)c4c6ccccc6)C2=O    		 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    40729
    WBT
    CHEMBL193264
    DB08730
    ZINC000013607796    		 1 C26 H25 F N4 O2 InChI=1S/C26H25FN4O2/c27-
    22-15-21(16-24(17-22)30-1
    1-13-33-14-12-30)26(32)29
    -23-2-1-20-6-10-31(25(20)
    18-23)9-5-19-3-7-28-8-4-1
    9/h1-4,6-8,10,15-18H,5,9,
    11-14H2,(H,29,32);
    CPFBZMFUCGHBAP-UHFFFAOYSA-N    		 O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F
    )c4)N5CCOCC5; Fc1cc(cc(c1)C(=O)Nc2ccc3cc
    n(CCc4ccncc4)c3c2)N5CCOCC5; c1cc(cc2c1cc
    n2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5    		 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
    40730
    WBU
    CHEMBL1236704
    DB03792
    ZINC000001236370    		 8 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c5-2-1-
    6-4(9)7-3(2)8/h1H,5H2,(H2
    ,6,7,8,9);
    BISHACNKZIBDFM-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)N; NC1=CNC(=O)NC1=O;
    O=C1C(N)=CNC(=O)N1    		 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
    40731
    WBV
    CHEMBL5095077    		 9 C27 H31 Cl N4 O3 InChI=1S/C27H31ClN4O3/c1-
    15-17(3)32(14-18-12-29-31
    (7)13-18)25-21(15)23(19-8
    -10-20(28)11-9-19)22(16(2
    )30-25)24(26(33)34)35-27(
    4,5)6/h8-13,24H,14H2,1-7H
    3,(H,33,34)/t24-/m0/s1;
    GNRDGAWRAIJOSU-DEOSSOPVSA-N    		 Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc
    2)Cl)c3C(C(O)=O)OC(C)(C)C; Cc1c(n(c2c1c(
    c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(c
    c3)Cl)Cc4cnn(c4)C)C; Cn1cc(Cn2c(C)c(C)c3
    c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(C
    l)cc4)cn1; Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([
    C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
    ; Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C
    )C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C    		 (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid;
    Pirmitegravir
    40732
    WBX
    ZINC000020362461    		 1 C10 H15 N3 O2 S InChI=1S/C10H15N3O2S/c1-1
    5-9(14)8-12-3-5-13(6-4-12
    )10-11-2-7-16-10/h2,7H,3-
    6,8H2,1H3;
    SKRDEVBPVBDTKR-UHFFFAOYSA-N    		 COC(=O)CN1CCN(CC1)c2nccs2; O=C(OC)CN1CCN
    (CC1)c1nccs1; COC(=O)CN1CCN(CC1)c2sccn2    		 methyl [4-(1,3-thiazol-2-yl)piperazin-1-yl]acetate
    40733
    WBY
    CHEMBL1722016
    ZINC000001705838    		 7 C6 H5 N3 O3 S InChI=1S/C6H5N3O3S/c1-2-7
    -4-3(13-2)5(10)9(12)6(11)
    8-4/h12H,1H3,(H,8,11);
    MYPICMPDMGFOBX-UHFFFAOYSA-N    		 Cc1nc2c(s1)C(=O)N(C(=O)N2)O; Cc2nc1c(C(N
    (C(N1)=O)O)=O)s2; Cc1sc2C(=O)N(O)C(=O)Nc
    2n1    		 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
    40734
    WC1
    ZINC000220951016    		 1 C21 H27 N O6 P2 InChI=1S/C21H27NO6P2/c1-1
    3(2)14(3)21-18(12-20(29(2
    3,24)25)30(26,27)28)17-11
    -16(9-10-19(17)22-21)15-7
    -5-4-6-8-15/h4-11,13-14,2
    0,22H,12H2,1-3H3,(H2,23,2
    4,25)(H2,26,27,28)/t14-/m
    0/s1;
    PCZFJEHMSDBRJQ-AWEZNQCLSA-N    		 C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(
    =O)(O)O)P(=O)(O)O)C(C)C; CC(C)[CH](C)c1[
    nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O
    )c3ccccc3; CC(C)[C@H](C)c1[nH]c2ccc(cc2c
    1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3; CC
    (C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(
    =O)(O)O)P(=O)(O)O; O=P(O)(O)C(P(=O)(O)O)
    Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3    		 (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
    40735
    WC2
    ZINC000021982205    		 2 C8 H12 Cl N3 O InChI=1S/C8H12ClN3O/c1-13
    -4-2-3-10-8-5-7(9)11-6-12
    -8/h5-6H,2-4H2,1H3,(H,10,
    11,12);
    UJCCDUAZDDMWBM-UHFFFAOYSA-N    		 Clc1cc(NCCCOC)ncn1; COCCCNc1cc(ncn1)Cl;
    COCCCNc1cc(Cl)ncn1    		 6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
    40736
    WC3    		 2 C26 H28 N6 O3 InChI=1S/C26H28N6O3/c1-17
    -13-18(2)32(30-17)26-28-2
    3(20-8-10-22(34-5)11-9-20
    )14-24(29-26)35-16-25(33)
    31(4)15-21-7-6-12-27-19(2
    1)3/h6-14H,15-16H2,1-5H3;
    VJEOBRGFUNEYOH-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccn
    c3C)c4ccc(cc4)OC)C; COc1ccc(cc1)c2cc(OCC
    (=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C    		 2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
    40737
    WC4    		 2 C16 H19 O8 P InChI=1S/C16H19O8P/c1-22-
    12-7-10-5-3-2-4-9(10)6-11
    (12)16-15(18)14(17)13(24-
    16)8-23-25(19,20)21/h2-7,
    13-18H,8H2,1H3,(H2,19,20,
    21)/t13-,14-,15-,16+/m1/s
    1;
    JKJYMBPWCSVIAM-FPCVCCKLSA-N    		 COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)O)O
    )O; COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc3c(C1C(C(C(
    COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3; COc1cc
    2ccccc2cc1C3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O; COc1cc2ccccc2cc1[CH]3O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]3O    		 (1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
    40738
    WC5    		 1 C32 H26 F6 Fe N4 O4 InChI=1S/C32H28F6N4O4.Fe/
    c1-13-17(5-7-27(43)44)23-
    12-24-18(6-8-28(45)46)14(
    2)20(40-24)11-26-30(32(36
    ,37)38)16(4)22(42-26)9-21
    -15(3)29(31(33,34)35)25(4
    1-21)10-19(13)39-23;/h9-1
    2H,5-8H2,1-4H3,(H4,39,40,
    41,42,43,44,45,46);/q;+2/
    p-2/b19-10-,20-11-,21-9-,
    22-9-,23-12-,24-12-,25-10
    -,26-11-;;
    JUYXUDVNSZZNQY-NYFTZVNFSA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=
    CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)
    C)C(=C(CCC(O)=O)C5=C2)C; Cc1c2n3c(c1C(F)
    (F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6
    C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)(
    F)F)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=NC1=Cc
    3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)
    C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C    		 PROTOPORPHYRIN(CF3)2 CONTAINING FE
    40739
    WC6
    ZINC000034481194    		 1 C10 H8 F N3 O InChI=1S/C10H8FN3O/c11-9-
    3-1-2-8(4-9)10(15)5-14-7-
    12-6-13-14/h1-4,6-7H,5H2;
    NXZHGODCACTDHZ-UHFFFAOYSA-N    		 O=C(Cn1cncn1)c1cccc(F)c1; c1cc(cc(c1)F)C
    (=O)Cn2cncn2; Fc1cccc(c1)C(=O)Cn2cncn2    		 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
    40740
    WC7    		 0 C12 H14 N O6 P S2 InChI=1S/C12H14NO6PS2/c14
    -8-5-10(19-9(8)6-18-20(15
    ,16)17)13-3-1-7-2-4-22-11
    (7)12(13)21/h1-4,8-10,14H
    ,5-6H2,(H2,15,16,17)/t8-,
    9+,10+/m0/s1;
    UPLSSFOPUAAIGQ-IVZWLZJFSA-N    		 c1csc2c1C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=Cc3ccsc3C2=S; C1=Cc3c(C(N1C2OC(C(C2)
    O)COP(=O)(O)O)=S)scc3; c1csc2c1C=CN(C2=S
    )[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; O
    [CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3cc
    sc3C2=S    		 6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione
    40741
    WC8    		 6 C29 H39 N8 O17 P3 S InChI=1S/C29H39N8O17P3S/c
    1-29(2,23(40)26(41)33-8-7
    -19(38)32-9-10-58-28(42)1
    7-6-4-3-5-16(17)11-30)13-
    51-57(48,49)54-56(46,47)5
    0-12-18-22(53-55(43,44)45
    )21(39)27(52-18)37-15-36-
    20-24(31)34-14-35-25(20)3
    7/h3-6,14-15,18,21-23,27,
    39-40H,7-10,12-13H2,1-2H3
    ,(H,32,38)(H,33,41)(H,46,
    47)(H,48,49)(H2,31,34,35)
    (H2,43,44,45)/t18-,21-,22
    +,23+,27-/m1/s1;
    MIPLNNKTEVNXDG-LRGQMUBBSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc
    4C#N)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O
    )c4ccccc4C#N; CC(C)(CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC
    (=O)NCCSC(=O)c4ccccc4C#N; CC(C)(COP(=O)(
    O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4cc
    ccc4C#N)O    		 2-CN-benzoyl coenzyme A;
    S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-cyanobenzenecarbothioate
    40742
    WC9    		 0 C25 H42 N2 O6 S InChI=1S/C25H42N2O6S/c1-1
    3(2)10-15-7-8-32-22-16(11
    -15)12-26-18(22)24(31)27-
    17-14(3)6-4-5-9-34-25-21(
    30)19(28)20(29)23(17)33-2
    5/h4,6,13-23,25-26,28-30H
    ,5,7-12H2,1-3H3,(H,27,31)
    /b6-4-/t14-,15+,16+,17-,1
    8+,19+,20-,21-,22-,23-,25
    -/m1/s1;
    GMONVEGLHZWYNO-JBYNEVPESA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)
    [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3
    C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[
    C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@
    @H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O
    )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[C@
    @H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(
    =O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C
    )C)CN3)O2)O)O)O; CC(C)CC1CC2CNC(C2OCC1)C
    (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    40743
    WCA
    CHEMBL250086
    ZINC000096014971    		 14 C30 H42 N7 O18 P3 S InChI=1S/C30H42N7O18P3S/c
    1-30(2,25(42)28(43)33-10-
    9-20(39)32-11-12-59-21(40
    )8-5-17-3-6-18(38)7-4-17)
    14-52-58(49,50)55-57(47,4
    8)51-13-19-24(54-56(44,45
    )46)23(41)29(53-19)37-16-
    36-22-26(31)34-15-35-27(2
    2)37/h3-8,15-16,19,23-25,
    29,38,41-42H,9-14H2,1-2H3
    ,(H,32,39)(H,33,43)(H,47,
    48)(H,49,50)(H2,31,34,35)
    (H2,44,45,46)/b8-5+/t19-,
    23-,24-,25+,29-/m1/s1;
    DMZOKBALNZWDKI-MATMFAIHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)C=Cc4ccc(cc4)O)O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@
    @H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O
    )cc4; c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(
    C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O
    )O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O; CC
    (C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc
    (cc4)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(
    =O)C=Cc4ccc(O)cc4    		 p-coumaroyl-CoA
    40744
    WCB    		 2 C11 H15 N O2 S InChI=1S/C11H15NO2S/c1-9-
    7-12(3-4-14-9)11(13)6-10-
    2-5-15-8-10/h2,5,8-9H,3-4
    ,6-7H2,1H3/t9-/m0/s1;
    DTRKXTDJYFGDLN-VIFPVBQESA-N    		 C[C@H]1CN(CCO1)C(=O)Cc2ccsc2; C[C@H]1CN(
    CCO1)C(=O)Cc2cscc2; O=C(Cc1ccsc1)N1CC(C)
    OCC1; CC1CN(CCO1)C(=O)Cc2ccsc2; C[CH]1CN
    (CCO1)C(=O)Cc2cscc2    		 1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
    40745
    WCC    		 20 Fe3 Ni S4 InChI=1S/3Fe.Ni.4S;
    SEEZYPKDPRYISB-UHFFFAOYSA-N    		 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2; [S]12[Fe]3[S]
    4[Fe]1[S]5[Fe]2[S]3[Ni]45    		 FE(3)-NI(1)-S(4) CLUSTER;
    C CLUSTER CUBANE
    40746
    WCD    		 1 C18 H29 N3 O7 S InChI=1S/C18H29N3O7S/c1-1
    8(2,9-22)15(25)16(26)20-4
    -3-12(23)19-5-6-29-11-7-1
    0-8-13(24)21(10)14(11)17(
    27)28/h10-11,14-15,22,25H
    ,3-9H2,1-2H3,(H,19,23)(H,
    20,26)(H,27,28)/t10-,11+,
    14-,15-/m0/s1;
    XJMYKDFZQNYDFC-JLUCKKNBSA-N    		 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H
    ]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O; C(O)C(C)
    (C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=
    O)=O)=O; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCC
    S[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O;
    CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N
    2C1C(=O)O)O; CC(C)(CO)[CH](O)C(=O)NCCC(=
    O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O    		 (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;
    (2R)-pantetheinylated carbapenam
    40747
    WCE
    CHEMBL419245
    ZINC000000153113    		 4 C7 H6 Cl N O InChI=1S/C7H6ClNO/c8-6-3-
    1-2-5(4-6)7(9)10/h1-4H,(H
    2,9,10);
    MJTGQALMWUUPQM-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)N; NC(=O)c1cccc(Cl)c1
    ; O=C(c1cc(Cl)ccc1)N    		 3-CHLORO-BENZAMIDE
    40748
    WCF    		 4 C27 H26 Cl F2 N3 O4 InChI=1S/C27H26ClF2N3O4/c
    1-31-25(35)17-14-33-26(36
    -11-10-34)24(30)22(17)21-
    16-13-27(20-8-5-9-32-20,1
    5-6-3-2-4-7-15)37-19(16)1
    2-18(29)23(21)28/h2-4,6-7
    ,12,14,20,32,34H,5,8-11,1
    3H2,1H3,(H,31,35)/t20-,27
    -/m0/s1;
    HUVOYQMXUNTUAI-DCFHFQCYSA-N    		 CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@](
    C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO; CNC(=O
    )c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc2
    3)([CH]4CCCN4)c5ccccc5; CNC(=O)c1cnc(OCC
    O)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]
    4CCCN4)c5ccccc5; CNC(=O)c1cnc(c(c1c2c3c(
    cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO    		 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide
    40749
    WCG    		 2 C16 H21 O14 P3 InChI=1S/C16H21O14P3/c1-2
    6-12-7-10-5-3-2-4-9(10)6-
    11(12)16-15(18)14(17)13(2
    8-16)8-27-32(22,23)30-33(
    24,25)29-31(19,20)21/h2-7
    ,13-18H,8H2,1H3,(H,22,23)
    (H,24,25)(H2,19,20,21)/t1
    3-,14-,15-,16+/m1/s1;
    CCJNXXZRNQFAFA-FPCVCCKLSA-N    		 COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C
    @@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc1cc2ccccc2c
    c1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O; COc2cc1ccccc1cc2
    C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3
    )O)O    		 (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
    40750
    WCH    		 1 C18 H20 N8 O4 InChI=1S/C18H20N8O4/c1-2-
    20-16(29)13-11(27)12(28)1
    7(30-13)26-8-21-10-14(19)
    22-18(23-15(10)26)25-24-9
    -6-4-3-5-7-9/h3-8,11-13,1
    7,27-28H,2H2,1H3,(H,20,29
    )(H2,19,22,23)/b25-24+/t1
    1-,12+,13-,17+/m0/s1;
    TWQRPAGBMNXURX-APJVYBOUSA-N    		 CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)N=Nc4
    ccccc4)O)O; CCNC(=O)[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2nc(nc3N)/N=N/c4ccccc4)O
    )O; CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23; CCNC(=O
    )[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N
    =Nc4ccccc4)nc23    		 (2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
    40751
    WCI
    ZINC000008714338    		 1 C11 H9 Cl2 N3 O InChI=1S/C11H9Cl2N3O/c12-
    9-3-2-8(6-10(9)13)15-11(1
    7)7-16-5-1-4-14-16/h1-6H,
    7H2,(H,15,17);
    OJNBQDXTZKXOOH-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl; O=C(Nc1ccc
    (Cl)c(Cl)c1)Cn1cccn1; c1cnn(c1)CC(=O)Nc2
    ccc(c(c2)Cl)Cl    		 N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide
    40752
    WCJ    		 2 C28 H26 F N7 O2 InChI=1S/C28H26FN7O2/c1-1
    5(2)27(37)35-19-8-5-17(6-
    9-19)24-22(23-25(30)32-14
    -33-26(23)36(24)4)18-7-10
    -21(20(29)13-18)38-28-31-
    12-11-16(3)34-28/h5-15H,1
    -4H3,(H,35,37)(H2,30,32,3
    3);
    YMFWNWAYNXOSLG-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)
    c1ccc(Oc2nc(C)ccn2)c(F)c1; Cc1ccnc(n1)Oc
    2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O
    )C(C)C)C)N; CC(C)C(=O)Nc1ccc(cc1)c2n(C)c
    3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4    		 N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
    40753
    WCK    		 1 C18 H20 N6 O S InChI=1S/C18H20N6OS/c1-12
    -16(26-17(19)21-12)15-6-7
    -20-18(23-15)22-13-2-4-14
    (5-3-13)24-8-10-25-11-9-2
    4/h2-7H,8-11H2,1H3,(H2,19
    ,21)(H,20,22,23);
    GPSZYOIFQZPWEJ-UHFFFAOYSA-N    		 Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1
    ; Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)
    n2; Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N4
    CCOCC4    		 (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
    40754
    WCM    		 0 C19 H22 N2 O3 InChI=1S/C19H22N2O3/c1-13
    (19(23)24)21(2)18(22)17(2
    0)12-14-8-10-16(11-9-14)1
    5-6-4-3-5-7-15/h3-11,13,1
    7H,12,20H2,1-2H3,(H,23,24
    )/t13-,17-/m0/s1;
    VNVOGAHOYJRAAI-GUYCJALGSA-N    		 C[CH](N(C)C(=O)[CH](N)Cc1ccc(cc1)c2ccccc
    2)C(O)=O; C[C@H](N(C)C(=O)[C@@H](N)Cc1cc
    c(cc1)c2ccccc2)C(O)=O; CC(C(=O)O)N(C)C(=
    O)C(Cc1ccc(cc1)c2ccccc2)N; C[C@@H](C(=O)
    O)N(C)C(=O)[C@H](Cc1ccc(cc1)c2ccccc2)N;
    C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)
    C)=O    		 (2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
    40755
    WCN    		 6 C22 H17 Cl N4 O3 S InChI=1S/C22H17ClN4O3S/c1
    -29-19-5-3-2-4-17(19)16-1
    0-11-24-12-18(16)20(28)25
    -21-26-27-22(31-21)30-13-
    14-6-8-15(23)9-7-14/h2-12
    H,13H2,1H3,(H,25,26,28);
    NKBJFGOHTSTLNB-UHFFFAOYSA-N    		 COc1ccccc1c2ccncc2C(=O)Nc3nnc(s3)OCc4ccc
    (cc4)Cl; COc1ccccc1c1ccncc1C(=O)Nc1nnc(O
    Cc2ccc(Cl)cc2)s1; COc1ccccc1c2ccncc2C(=O
    )Nc3sc(OCc4ccc(Cl)cc4)nn3    		 (4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
    40756
    WCO    		 3 Co O39 P W11 InChI=1S/Co.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    GUWWRWSAWASHGN-UHFFFAOYSA-N    		 O=[W]1234O[Co]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]%11
    2(=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; O=[W]123O[Co]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]%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]123O[Co]456
    O[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]%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    		 Co-substituted alpha-Keggin
    40757
    WCP    		 2 C26 H26 F N5 O5 InChI=1S/C26H26FN5O5/c27-
    16-10-28-17-2-4-20(34)32-
    13-26(35,21(16)22(17)32)1
    2-25-7-5-24(6-8-25,14-37-
    25)29-9-15-1-3-18-23(30-1
    5)31-19(33)11-36-18/h1-4,
    10,29,35H,5-9,11-14H2,(H,
    30,31,33)/t24-,25-,26-/m0
    /s1;
    XTHQMKOHGLBSON-GSDHBNRESA-N    		 c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c
    7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C
    N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5
    )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C(
    O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4
    )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C
    C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O
    [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC
    4)(CO5)NCc6ccc7OCC(=O)Nc7n6    		 (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
    40758
    WCQ    		 3 C20 H24 N4 O4 InChI=1S/C20H24N4O4/c1-2-
    15-17(18(21)24-20(22)23-1
    5)27-10-5-9-26-16-7-4-3-6
    -13(16)12-14-8-11-28-19(1
    4)25/h3-4,6-7,12H,2,5,8-1
    1H2,1H3,(H4,21,22,23,24)/
    b14-12+;
    IYGGQEQHKUVGBG-WYMLVPIESA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O
    ; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCO
    C3=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3
    /CCOC3=O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc
    2/C=C/3\CCOC3=O    		 (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
    40759
    WCR
    ZINC000103560400    		 0 C13 H15 N3 O5 InChI=1S/C13H15N3O5/c14-7
    -13(21)15-10(12(20)16(13)
    6-11(18)19)5-8-1-3-9(17)4
    -2-8/h1-5,15,17,21H,6-7,1
    4H2,(H,18,19)/b10-5-/t13-
    /m1/s1;
    UQGMLEZTYYSNFC-OMPYUXFZSA-N    		 O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
    ; c1cc(ccc1C=C2C(=O)N(C(N2)(CN)O)CC(=O)O
    )O; NC[C]1(O)NC(=Cc2ccc(O)cc2)C(=O)N1CC(
    O)=O; NC[C@@]1(O)NC(=C\c2ccc(O)cc2)/C(=O
    )N1CC(O)=O; c1cc(ccc1/C=C\2/C(=O)N([C@](
    N2)(CN)O)CC(=O)O)O    		 [(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
    40760
    WCS
    CHEMBL4461619    		 2 C22 H30 N6 O3 S InChI=1S/C22H30N6O3S/c1-2
    7(2)13-6-16-31-19-9-7-18(
    8-10-19)20-17-21(26-22(25
    -20)32(3,29)30)23-11-4-14
    -28-15-5-12-24-28/h5,7-10
    ,12,15,17H,4,6,11,13-14,1
    6H2,1-3H3,(H,23,25,26);
    MSIJJXOWLFOYIN-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C
    )NCCCn3cccn3; CN(C)CCCOc1ccc(cc1)c2cc(NC
    CCn3cccn3)nc(n2)[S](C)(=O)=O; c1(ccc(cc1
    )OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3c
    ccn3    		 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
    40761
    WCT
    ZINC000072288839    		 1 C9 H11 F3 N2 O3 InChI=1S/C9H11F3N2O3/c1-5
    -4-6(17-14-5)8(16)13-3-2-
    7(15)9(10,11)12/h4,7,15H,
    2-3H2,1H3,(H,13,16)/t7-/m
    0/s1;
    UFYWGEDIOOTKBU-ZETCQYMHSA-N    		 Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O; Cc1cc(on
    1)C(=O)NCC[C@@H](C(F)(F)F)O; O=C(NCCC(O)
    C(F)(F)F)c1cc(C)no1; Cc1cc(on1)C(=O)NCC[
    CH](O)C(F)(F)F; Cc1cc(on1)C(=O)NCC[C@H](
    O)C(F)(F)F    		 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
    40762
    WCU
    CHEMBL2098035
    ZINC000020584586    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c14-1
    0-3-1-2-4-11(10)15-9-5-6-
    12-13(7-9)17-8-16-12/h1-7
    ,15H,8,14H2;
    QMKMDIGODMXIIE-UHFFFAOYSA-N    		 c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3; Nc1ccccc1
    Nc2ccc3OCOc3c2    		 ~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
    40763
    WCV    		 2 C20 H21 N5 O InChI=1S/C20H21N5O/c1-2-1
    0-21-20-22-11-9-18(24-20)
    23-16-8-7-14-4-3-12-25(17
    (14)13-16)19(26)15-5-6-15
    /h1,7-9,11,13,15H,3-6,10,
    12H2,(H2,21,22,23,24);
    TYUMRZZIYHHWOL-UHFFFAOYSA-N    		 c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC
    4)=O; C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)
    C(=O)C4CC4; O=C(C1CC1)N2CCCc3ccc(Nc4ccnc
    (NCC#C)n4)cc23    		 cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
    40764
    WCW    		 5 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c13-1
    2(11(15)16)6-8-14(9-7-12)
    10-4-2-1-3-5-10/h1-5H,6-9
    ,13H2,(H,15,16);
    FPGAOFXYANTSRQ-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCC(CC2)(C(=O)O)N; NC1(CCN(C
    C1)c2ccccc2)C(O)=O    		 4-azanyl-1-phenyl-piperidine-4-carboxylic acid
    40765
    WCX
    CHEMBL1615277
    ZINC000064744235    		 1 C29 H29 F3 N4 O3 InChI=1S/C29H29F3N4O3/c1-
    18(22-5-3-4-6-24(22)29(30
    ,31)32)38-27-15-19(7-9-23
    (27)28(33)37)36-17-34-25-
    16-21(8-10-26(25)36)39-20
    -11-13-35(2)14-12-20/h3-1
    0,15-18,20H,11-14H2,1-2H3
    ,(H2,33,37)/t18-/m1/s1;
    FASALJZFFLCNKM-GOSISDBHSA-N    		 C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN
    (C)CC4)ccc23)c5ccccc5C(F)(F)F; FC(F)(F)c
    1ccccc1C(Oc2c(C(=O)N)ccc(c2)n4c5ccc(OC3C
    CN(C)CC3)cc5nc4)C; CC(c1ccccc1C(F)(F)F)O
    c2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC
    5)C; C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C
    (=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C; C[CH]
    (Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)
    ccc23)c5ccccc5C(F)(F)F    		 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
    40766
    WCY
    CHEMBL323669
    ZINC000027077513    		 6 C21 H16 F6 N4 O S2 InChI=1S/C21H16F6N4OS2/c1
    -11(12-6-13(20(22,23)24)8
    -14(7-12)21(25,26)27)29-1
    9(33)31-16-4-2-15(3-5-16)
    30-18(32)17-9-34-10-28-17
    /h2-11H,1H3,(H,30,32)(H2,
    29,31,33)/t11-/m0/s1;
    NKTPIWMJHDVAPY-NSHDSACASA-N    		 CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc
    2ccc(cc2)NC(=O)c3cscn3; C[CH](NC(=S)Nc1c
    cc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F
    )C(F)(F)F; C[C@@H](c1cc(cc(c1)C(F)(F)F)C
    (F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3;
    C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3
    cc(cc(c3)C(F)(F)F)C(F)(F)F; c3nc(C(Nc2cc
    c(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)
    F)cc2)=O)cs3    		 N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
    40767
    WD0    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-1
    5-5-4-12-11(14)8-2-3-9-10
    (6-8)16-7-13-9/h2-3,6,8-9
    ,13H,4-5,7H2,1H3,(H,12,14
    )/t8-,9+/m1/s1;
    BQJVJHSWHVKPQG-BDAKNGLRSA-N    		 COCCNC(=O)C1C=CC2NCSC2=C1; COCCNC(=O)C1C
    =CC2C(=C1)SCN2; COCCNC(=O)[CH]1C=C[CH]2N
    CSC2=C1; COCCNC(=O)[C@@H]1C=C[C@@H]2NCSC
    2=C1    		 (3aS,6R)-N-(2-methoxyethyl)-2,3,3a,6-tetrahydro-1,3-benzothiazole-6-carboxamide
    40768
    WD1    		 0 C9 H18 F N O2 InChI=1S/C9H18FNO2/c10-8-
    3-1-2-7(4-8)5-11-6-9(12)1
    3/h7-9,11-13H,1-6H2/t7-,8
    -/m0/s1;
    AGMOOCMFAMSOEN-YUMQZZPRSA-N    		 OC(O)CNC[CH]1CCC[CH](F)C1; OC(O)CNC[C@H]
    1CCC[C@H](F)C1; C1C[C@@H](C[C@H](C1)F)CN
    CC(O)O; C1CC(CC(C1)F)CNCC(O)O; OC(O)CNCC
    1CC(CCC1)F    		 2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
    40769
    WD2    		 4 C10 H12 F3 N3 InChI=1S/C10H12F3N3/c11-1
    0(12,13)8-1-2-15-9(7-8)16
    -5-3-14-4-6-16/h1-2,7,14H
    ,3-6H2;
    GRKRSFCFKGOSNB-UHFFFAOYSA-N    		 c1cnc(cc1C(F)(F)F)N2CCNCC2; FC(F)(F)c1cc
    nc(c1)N2CCNCC2    		 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine
    40770
    WD4
    ZINC000082164180    		 1 C6 H10 N2 O InChI=1S/C6H10N2O/c9-6-7-
    3-4-8(6)5-1-2-5/h5H,1-4H2
    ,(H,7,9);
    GWIBJFQSKXTOLP-UHFFFAOYSA-N    		 C1CC1N2CCNC2=O; O=C1NCCN1C1CC1; O=C1NCCN
    1C2CC2    		 1-cyclopropylimidazolidin-2-one
    40771
    WD5    		 8 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    0-3-1-9(2-4-10)11(14)5-7-
    13-8-6-11/h1-4,13-14H,5-8
    H2;
    LZAYOZUFUAMFLD-UHFFFAOYSA-N    		 c1cc(ccc1C2(CCNCC2)O)Cl; OC1(CCNCC1)c2cc
    c(Cl)cc2    		 4-(4-chlorophenyl)piperidin-4-ol
    40772
    WD7    		 1 C11 H16 N6 O4 S2 InChI=1S/C11H16N6O4S2/c1-
    15-8-7(9(22)16(2)11(15)19
    )17(6-13-8)5-4-12-10(18)1
    4-23(3,20)21/h6H,4-5H2,1-
    3H3,(H2,12,14,18);
    CEDCEGLXBVDTJP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)
    c2C1=S; CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C
    )C(=S)N(C1=O)C; c12C(N(C)C(=O)N(C)c1ncn2
    CCNC(NS(C)(=O)=O)=O)=S    		 N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
    40773
    WD8
    ZINC000047951765    		 2 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-8(
    2)12(6-10(13)15-3)11(14)9
    -4-5-16-7-9/h4-5,7-8H,6H2
    ,1-3H3;
    AEHZWZVCFANNEB-UHFFFAOYSA-N    		 O=C(N(CC(=O)OC)C(C)C)c1ccsc1; COC(=O)CN(
    C(C)C)C(=O)c1cscc1; CC(C)N(CC(=O)OC)C(=O
    )c1ccsc1    		 methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate
    40774
    WD9    		 1 C23 H28 N8 O InChI=1S/C23H28N8O/c1-16(
    2)19-15-27-31-21(19)28-23
    (32-18-8-5-10-24-14-18)29
    -22(31)25-13-17-7-3-4-9-2
    0(17)30-12-6-11-26-30/h3-
    4,6-7,9,11-12,15-16,18,24
    H,5,8,10,13-14H2,1-2H3,(H
    ,25,28,29)/t18-/m0/s1;
    LSGRZENCFIIHNV-SFHVURJKSA-N    		 CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5
    CCCNC5)nc12; CC(C)c1cnn2c(NCc3ccccc3n4cc
    cn4)nc(O[C@H]5CCCNC5)nc12; CC(C)c1cnn2c1
    nc(nc2NCc3ccccc3n4cccn4)O[C@H]5CCCNC5; C
    C(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC5C
    CCNC5    		 2-[(3S)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
    40775
    WDA    		 1 C19 H18 N6 O5 InChI=1S/C19H18N6O5/c1-23
    -14-13(17(28)24(2)19(23)3
    0)25(9-20-14)8-11-5-3-10(
    4-6-11)7-12-15(26)21-18(2
    9)22-16(12)27/h3-6,9,12H,
    7-8H2,1-2H3,(H2,21,22,26,
    27,29);
    LTIPFOPSFABABS-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)N
    C4=O)cc3)c2C1=O; C(n2cnc1N(C(=O)N(C(c12)
    =O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O; CN
    1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=
    O)C(=O)N(C1=O)C    		 5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
    40776
    WDC
    ZINC000037899149    		 2 C10 H15 Cl N2 O InChI=1S/C10H15ClN2O/c1-1
    3(4-5-14)7-8-6-9(12)2-3-1
    0(8)11/h2-3,6,14H,4-5,7,1
    2H2,1H3;
    IYAVXYPOCJIRMT-UHFFFAOYSA-N    		 CN(CCO)Cc1cc(N)ccc1Cl; CN(CCO)Cc1cc(ccc1
    Cl)N; Clc1ccc(N)cc1CN(C)CCO    		 2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol
    40777
    WDD
    ZINC000019815306    		 1 C13 H20 N6 O3 InChI=1S/C13H20N6O3/c1-17
    -10-9(11(20)18(2)13(17)21
    )15-12(16-10)14-3-4-19-5-
    7-22-8-6-19/h3-8H2,1-2H3,
    (H2,14,15,16);
    BAASUQZVWLHLKR-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O;
    CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O
    )C; C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CC
    OCC3    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
    40778
    WDE    		 1 C18 H16 N2 O3 S InChI=1S/C18H16N2O3S/c21-
    15(22)10-11-24-18(19-12-6
    -2-1-3-7-12)16-13-8-4-5-9
    -14(13)20-17(16)23/h1-9,1
    9H,10-11H2,(H,20,23)(H,21
    ,22)/b18-16+;
    VLBFEZPJDMZRDQ-FBMGVBCBSA-N    		 c1ccc(cc1)N/C(=C\2/c3ccccc3NC2=O)/SCCC(=
    O)O; OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3c
    cccc/23; c1ccc(cc1)NC(=C2c3ccccc3NC2=O)S
    CCC(=O)O; OC(=O)CCSC(Nc1ccccc1)=C2C(=O)N
    c3ccccc23; O=C(O)CCSC(\Nc1ccccc1)=C1/c2c
    cccc2NC1=O    		 3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
    40779
    WDG    		 1 C15 H21 N5 O4 S InChI=1S/C15H21N5O4S/c1-1
    8-11-10(12(21)19(2)15(18)
    24)16-14(17-11)25-8-7-20-
    5-3-9(4-6-20)13(22)23/h9H
    ,3-8H2,1-2H3,(H,16,17)(H,
    22,23);
    SRBZGKUKUDZIDS-UHFFFAOYSA-N    		 C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)
    =O)=O)n3; CN1C(=O)N(C)c2nc([nH]c2C1=O)SC
    CN3CCC(CC3)C(O)=O; CN1c2c([nH]c(n2)SCCN3
    CCC(CC3)C(=O)O)C(=O)N(C1=O)C    		 1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
    40780
    WDH
    ZINC000084482835    		 1 C11 H18 N4 O InChI=1S/C11H18N4O/c1-4-1
    2-11(16)8-15(5-2)10-6-7-1
    3-9(3)14-10/h6-7H,4-5,8H2
    ,1-3H3,(H,12,16);
    WLGVAJHCCALAOC-UHFFFAOYSA-N    		 Cc1nc(ccn1)N(CC(=O)NCC)CC; CCNC(=O)CN(CC
    )c1ccnc(n1)C; CCNC(=O)CN(CC)c1ccnc(C)n1    		 N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide
    40781
    WDI
    ZINC000002577504    		 1 C13 H11 F3 O2 InChI=1S/C13H11F3O2/c14-1
    3(15,16)10-3-1-8(2-4-10)9
    -5-11(17)7-12(18)6-9/h1-4
    ,7,9,17H,5-6H2/t9-/m0/s1;
    GBQFDYLJNZTZOS-VIFPVBQESA-N    		 FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1; c1cc
    (ccc1C2CC(=CC(=O)C2)O)C(F)(F)F; c1cc(ccc
    1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F; OC1=CC(=
    O)C[C@H](C1)c2ccc(cc2)C(F)(F)F; OC1=CC(=
    O)C[CH](C1)c2ccc(cc2)C(F)(F)F    		 (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
    40782
    WDJ    		 1 C13 H19 N5 O4 S2 InChI=1S/C13H19N5O4S2/c1-
    16-10-9(11(19)17(2)13(16)
    20)14-12(15-10)23-6-3-18-
    4-7-24(21,22)8-5-18/h3-8H
    2,1-2H3,(H,14,15);
    YPZHYYKYMSTZFD-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=
    O)(=O)CC3; C3(N(C(c2nc(SCCN1CCS(CC1)(=O)
    =O)nc2N3C)=O)C)=O; CN1c2c([nH]c(n2)SCCN3
    CCS(=O)(=O)CC3)C(=O)N(C1=O)C    		 8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    40783
    WDL
    CHEMBL243087
    ZINC000018044615    		 6 C3 H3 N3 O3 InChI=1S/C3H3N3O3/c7-1-4-
    2(8)6-3(9)5-1/h(H3,4,5,6,
    7,8,9);
    ZFSLODLOARCGLH-UHFFFAOYSA-N    		 c1(nc(nc(n1)O)O)O; Oc1nc(O)nc(O)n1 1,3,5-triazine-2,4,6-triol;
    Cyanuric Acid
    40784
    WDM    		 1 C13 H17 N5 O3 S2 InChI=1S/C13H17N5O3S2/c1-
    16-10-9(11(22)17(2)13(16)
    20)14-12(15-10)23-7-8(19)
    18-3-5-21-6-4-18/h3-7H2,1
    -2H3,(H,14,15);
    KRPVEFPMIUNCJW-UHFFFAOYSA-N    		 CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C
    1=O)C; CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=
    O)N3CCOCC3; C(CSc2nc1N(C(=O)N(C)C(c1n2)=
    S)C)(N3CCOCC3)=O    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
    40785
    WDN
    ZINC000035163294    		 1 C9 H11 N O3 S InChI=1S/C9H11NO3S/c1-10(
    5-8(11)13-2)9(12)7-3-4-14
    -6-7/h3-4,6H,5H2,1-2H3;
    DGJIUWOYENJXFN-UHFFFAOYSA-N    		 COC(=O)CN(C)C(=O)c1cscc1; CN(CC(=O)OC)C(
    =O)c1ccsc1    		 methyl N-methyl-N-(thiophene-3-carbonyl)glycinate
    40786
    WDO    		 1 C12 H10 Cl O3 S InChI=1S/C12H10ClO3S/c13-
    9-1-3-10(4-2-9)16-11-5-7-
    12(8-6-11)17(14)15/h1-8,1
    4-15H/q+1;
    MQBYOBGLLNZOMZ-UHFFFAOYSA-N    		 Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1; c1cc(cc
    c1Oc2ccc(cc2)Cl)[S+](O)O; O[S+](O)c1ccc(
    Oc2ccc(Cl)cc2)cc1    		 1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene
    40787
    WDP    		 1 C61 H102 N4 O20 S InChI=1S/C61H102N4O20S/c1
    -32(2)25-45(66)81-51-39(9
    )50(34(4)30-77-58-54(75-1
    8)53(74-17)47(67)42(12)80
    -58)83-56(70)41(11)52(82-
    46-26-35(5)65(16)29-37(7)
    78-46)38(8)49(84-57-48(68
    )44(64-76-19)27-36(6)79-5
    7)33(3)28-61(15,55(69)40(
    51)10)85-59(71)63-60(13,1
    4)31-62-86(72,73)43-23-21
    -20-22-24-43/h20-24,32-42
    ,46-54,57-58,62,67-68H,25
    -31H2,1-19H3,(H,63,71)/b6
    4-44+/t33-,34-,35+,36+,37
    -,38+,39-,40+,41+,42+,46-
    ,47+,48+,49-,50+,51+,52-,
    53+,54+,57-,58+,61-/m0/s1;
    IXJRUHKGLMWLLP-XMRFQGNKSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=
    O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O
    C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H
    ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(
    =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C
    @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](
    OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(
    C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]
    5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C
    @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O
    )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C)
    O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(
    C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O
    5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O
    [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@
    H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@
    @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H]
    (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@
    @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C(
    /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C
    (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3
    )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O
    4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C    		 Sequanamycin 9
    40788
    WDR
    ZINC000098209576    		 1 C16 H19 N3 O4 InChI=1S/C16H19N3O4/c1-9-
    14(10(2)23-18-9)11-4-5-13
    -12(8-11)15(22-7-6-20)19(
    3)16(21)17-13/h4-5,8,15,2
    0H,6-7H2,1-3H3,(H,17,21)/
    t15-/m0/s1;
    PRJSSNHOEZPGMA-HNNXBMFYSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3
    )C)OCCO; Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=
    O)N3)C)OCCO; O=C3Nc2c(cc(c1c(onc1C)C)cc2
    )C(OCCO)N3C; CN1[CH](OCCO)c2cc(ccc2NC1=O
    )c3c(C)onc3C; CN1[C@@H](OCCO)c2cc(ccc2NC
    1=O)c3c(C)onc3C    		 (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
    40789
    WDS
    ZINC000010274365    		 1 C24 H28 N4 O2 S InChI=1S/C24H28N4O2S/c1-2
    -3-6-15-28-23(30)20-11-10
    -18(22(29)27-13-7-8-14-27
    )16-21(20)26-24(28)31-17-
    19-9-4-5-12-25-19/h4-5,9-
    12,16H,2-3,6-8,13-15,17H2
    ,1H3;
    DSTQURGOCGYFAN-UHFFFAOYSA-N    		 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O
    )N4CCCC4; O=C(c2cc3N=C(SCc1ncccc1)N(C(=O
    )c3cc2)CCCCC)N4CCCC4    		 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
    40790
    WDT
    ZINC000000091871    		 1 C12 H9 N O5 S InChI=1S/C12H9NO5S/c14-12
    -8-10(6-7-11(12)13(15)16)
    19(17,18)9-4-2-1-3-5-9/h1
    -8,14H;
    MPJBDZGASMKZSN-UHFFFAOYSA-N    		 Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2cccc
    c2; c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+]
    (=O)[O-]; O=S(=O)(c1ccccc1)c2cc(O)c([N+]
    ([O-])=O)cc2    		 2-nitro-5-(phenylsulfonyl)phenol
    40791
    WDU
    CHEMBL1342833
    ZINC000004631372    		 1 C11 H8 Cl2 N4 O3 InChI=1S/C11H8Cl2N4O3/c12
    -7-3-1-6(2-4-7)5-14-11(18
    )9-8(13)10(16-15-9)17(19)
    20/h1-4H,5H2,(H,14,18)(H,
    15,16);
    APWLSOMMVQHYQM-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-
    ])Cl)Cl; Clc2c([N+]([O-])=O)nnc2C(=O)NCc
    1ccc(Cl)cc1; [O-][N+](=O)c1[nH]nc(C(=O)N
    Cc2ccc(Cl)cc2)c1Cl    		 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide
    40792
    WDV
    ZINC000004980560    		 2 C18 H18 F3 N3 O3 InChI=1S/C18H18F3N3O3/c19
    -18(20,21)14-2-1-3-15(11-
    14)23-8-6-22(7-9-23)12-13
    -10-16(24(26)27)4-5-17(13
    )25/h1-5,10-11,25H,6-9,12
    H2;
    NZPUDXBEGUWKPV-UHFFFAOYSA-N    		 FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-])
    =O)c1)CC2)ccc3; Oc1ccc(cc1CN2CCN(CC2)c3c
    ccc(c3)C(F)(F)F)[N+]([O-])=O; c1cc(cc(c1
    )N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)
    (F)F    		 4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
    40793
    WDW
    CHEMBL2413862
    ZINC000096282478    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-11-
    5-6-13-12(9-11)10-14(16-1
    3)15(18)17-7-3-2-4-8-17/h
    2-3,5-6,9-10,16H,4,7-8H2,
    1H3;
    QRPYFEVBXZYSAL-UHFFFAOYSA-N    		 Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3; O=C(c
    2cc1cc(ccc1n2)C)N3CC=CCC3; Cc1ccc2c(c1)c
    c([nH]2)C(=O)N3CCC=CC3    		 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone
    40794
    WDX
    CHEMBL2413863    		 2 C17 H22 N2 O2 InChI=1S/C17H22N2O2/c1-12
    -2-3-15-14(10-12)11-16(18
    -15)17(21)19-7-4-13(5-8-1
    9)6-9-20/h2-3,10-11,13,18
    ,20H,4-9H2,1H3;
    HBSLSZOJAXYBQI-UHFFFAOYSA-N    		 O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3; Cc1c
    cc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3; Cc1cc
    c2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO    		 [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
    40795
    WDY
    ZINC000024891174    		 1 C17 H13 N5 O InChI=1S/C17H13N5O/c23-17
    (14-6-2-4-12-10-19-22-16(
    12)14)20-13-5-1-3-11(9-13
    )15-7-8-18-21-15/h1-10H,(
    H,18,21)(H,19,22)(H,20,23
    );
    HELOGTPQLUDSEC-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c
    34; n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)
    n4; c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4
    cc[nH]n4    		 N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide
    40796
    WDZ
    ZINC000078403839    		 1 C9 H14 N4 O2 InChI=1S/C9H14N4O2/c1-15-
    8(14)6-13-9(10-11-12-13)7
    -4-2-3-5-7/h7H,2-6H2,1H3;
    WCYQRJAOQBHETC-UHFFFAOYSA-N    		 COC(=O)Cn1nnnc1C2CCCC2; COC(=O)Cn1c(nnn1
    )C2CCCC2; COC(=O)Cn1nnnc1C1CCCC1    		 methyl (5-cyclopentyl-1H-tetrazol-1-yl)acetate
    40797
    WE0    		 2 C28 H35 N3 O7 InChI=1S/C28H35N3O7/c1-16
    (2)23(30-25(35)19-8-7-17-
    5-3-4-6-18(17)13-19)27(37
    )31-21-9-11-28(38,12-10-2
    1)24(31)26(36)29-20(15-32
    )14-22(33)34/h3-8,13,16,2
    0-21,23-24,32,38H,9-12,14
    -15H2,1-2H3,(H,29,36)(H,3
    0,35)(H,33,34)/t20-,21-,2
    3-,24+,28-/m0/s1;
    UFOBHSQYOCPSRI-ACWQFCSSSA-N    		 CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO
    )(CC2)O)NC(=O)c3ccc4ccccc4c3; CC(C)[C@H]
    (NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC
    4)[C@H]3C(=O)N[C@H](CO)CC(O)=O; CC(C)[C@
    @H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@
    @H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3; CC(
    C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC
    (O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O    		 (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
    40798
    WE1
    ZINC000058438409    		 1 C20 H27 N5 O3 S InChI=1S/C20H27N5O3S/c1-3
    -20(2,25-9-11-28-12-10-25
    )14-22-18(27)23-16-6-4-15
    (5-7-16)17(26)24-19-21-8-
    13-29-19/h4-8,13H,3,9-12,
    14H2,1-2H3,(H,21,24,26)(H
    2,22,23,27)/t20-/m1/s1;
    DBKPEQXYKJIJBQ-HXUWFJFHSA-N    		 CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn
    2)N3CCOCC3; CC[C@](C)(CNC(=O)Nc1ccc(cc1)
    C(=O)Nc2nccs2)N3CCOCC3; CC[C](C)(CNC(=O)
    Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3; n3c(N
    C(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)
    scc3; CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2n
    ccs2)N3CCOCC3    		 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
    40799
    WE2    		 1 C14 H14 F5 N O4 InChI=1S/C14H14F5NO4/c1-5
    (2)4-6-7(13(23)24-3)9(11(
    15)16)20-10(14(17,18)19)8
    (6)12(21)22/h5,11H,4H2,1-
    3H3,(H,21,22);
    HWCYWFXTWKPSIT-UHFFFAOYSA-N    		 FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC
    )C(F)F; CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F
    )C(F)F)C(=O)OC; COC(=O)c1c(CC(C)C)c(C(O)
    =O)c(nc1C(F)F)C(F)(F)F    		 6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    40800
    WE3    		 2 C17 H14 N2 O7 InChI=1S/C17H14N2O7/c20-1
    2-3-1-2-11(15(12)21)16(22
    )18-14-13(26-17(14)23)8-9
    -4-6-10(7-5-9)19(24)25/h1
    -7,13-14,20-21H,8H2,(H,18
    ,22)/t13-,14+/m1/s1;
    AINNQKIVZOTQBB-KGLIPLIRSA-N    		 Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc
    3)[N+]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C(
    =O)NC2C(OC2=O)Cc3ccc(cc3)[N+](=O)[O-]; O
    c1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N
    +]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C(=O)N
    [C@H]2[C@H](OC2=O)Cc3ccc(cc3)[N+](=O)[O-
    ]    		 ~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide;
    Obafluorin
    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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