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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
    40801
    WE4
    ZINC000004428460    		 1 C8 H2 Br4 O4 InChI=1S/C8H2Br4O4/c9-3-1
    (7(13)14)4(10)6(12)2(5(3)
    11)8(15)16/h(H,13,14)(H,1
    5,16);
    PNXPXUDJXYVOFM-UHFFFAOYSA-N    		 OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br; c1
    (c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O; C(
    O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O    		 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
    40802
    WE5
    ZINC000000050103    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    12(15)9-7-11(14)13(8-9)10
    -5-3-2-4-6-10/h2-6,9H,7-8
    H2,1H3/t9-/m1/s1;
    OIAHHVOKOCPNJP-SECBINFHSA-N    		 COC(=O)C1CC(=O)N(C1)c2ccccc2; COC(=O)[CH
    ]1CN(C(=O)C1)c2ccccc2; COC(=O)[C@H]1CN(C
    (=O)C1)c2ccccc2; O=C(OC)C1CC(=O)N(C1)c1c
    cccc1; COC(=O)[C@@H]1CC(=O)N(C1)c2ccccc2    		 methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
    40803
    WE6    		 1 C19 H22 N4 O4 S InChI=1S/C19H22N4O4S/c24-
    18(25)12-5-3-9-23(12)19(2
    6)21-17-14(11-4-1-2-6-13(
    11)28-17)16-20-15(22-27-1
    6)10-7-8-10/h10,12H,1-9H2
    ,(H,21,26)(H,24,25)/t12-/
    m1/s1;
    CZBPNLYBAANTHD-GFCCVEGCSA-N    		 OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc
    (n4)C5CC5; O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc
    2c1c1nc(no1)C1CC1; C1CCc2c(c(c(s2)NC(=O)
    N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1; C1
    CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no
    4)C5CC5)C1; OC(=O)[C@@H]1CCCN1C(=O)Nc2sc
    3CCCCc3c2c4onc(n4)C5CC5    		 1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
    40804
    WE7
    CHEMBL4856707    		 2 C19 H15 Cl2 N5 InChI=1S/C19H15Cl2N5/c1-1
    1-5-2-3-6-12(11)18-24-16-
    17(22)23-10-26(19(16)25-1
    8)9-13-14(20)7-4-8-15(13)
    21/h2-8,10H,9,22H2,1H3;
    OAGNWWLJSOJIFV-UHFFFAOYSA-N    		 C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(
    cccc3)C)N=4; Cc1ccccc1c2nc3n(Cc4c(Cl)ccc
    c4Cl)cnc(N)c3n2; Cc1ccccc1c2nc-3c(ncn(c3
    n2)Cc4c(cccc4Cl)Cl)N    		 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
    40805
    WE9
    CHEMBL1688
    ZINC000022055066    		 1 C18 H19 Cl N4 O InChI=1S/C18H19ClN4O/c1-2
    3(24)10-8-22(9-11-23)18-1
    4-4-2-3-5-15(14)20-16-7-6
    -13(19)12-17(16)21-18/h2-
    7,12,20H,8-11H2,1H3;
    OGUCZBIQSYYWEF-UHFFFAOYSA-N    		 C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)C
    l)[O-]; Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N
    +]([O-])(C)CC1; C[N+]1([O-])CCN(CC1)C2=N
    c3cc(Cl)ccc3Nc4ccccc24    		 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
    40806
    WEA    		 1 C14 H18 O3 InChI=1S/C14H18O3/c15-14(
    16)13-9-5-4-6-11(13)10-17
    -12-7-2-1-3-8-12/h1-3,7-8
    ,11,13H,4-6,9-10H2,(H,15,
    16)/t11-,13-/m0/s1;
    HHDLMNMQVNXMOO-AAEUAGOBSA-N    		 O=C(O)C1CCCCC1COc1ccccc1; c1ccc(cc1)OC[C
    @@H]2CCCC[C@@H]2C(=O)O; OC(=O)[CH]1CCCC[
    CH]1COc2ccccc2; c1ccc(cc1)OCC2CCCCC2C(=O
    )O; OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2    		 (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
    40807
    WEB
    ZINC000004097154    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4-,5-,6
    +/m1/s1;
    LKDRXBCSQODPBY-KAZBKCHUSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1[C@H]
    ([C@H]([C@H]([C@@](O1)(CO)O)O)O)O; C1C(C
    (C(C(O1)(CO)O)O)O)O; OC[C@]1(O)OC[C@@H](
    O)[C@@H](O)[C@H]1O    		 alpha-D-psicopyranose;
    (2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
    40808
    WEC
    CHEMBL73538
    ZINC000026377671    		 2 C18 H20 N4 InChI=1S/C18H20N4/c1-21-1
    0-12-22(13-11-21)18-14-6-
    2-3-7-15(14)19-16-8-4-5-9
    -17(16)20-18/h2-9,19H,10-
    13H2,1H3;
    VQHITFFJBFOMBG-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4; CN1CC
    N(CC1)C1=Nc2ccccc2Nc2ccccc12; CN1CCN(CC1
    )C2=Nc3ccccc3Nc4ccccc24    		 11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
    40809
    WED    		 1 C15 H19 Cl O3 InChI=1S/C15H19ClO3/c16-1
    3-7-2-1-5-11(13)9-12-6-3-
    4-8-15(12,19)10-14(17)18/
    h1-2,5,7,12,19H,3-4,6,8-1
    0H2,(H,17,18)/t12-,15+/m0
    /s1;
    BQANNUXVOQWLSX-SWLSCSKDSA-N    		 OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl; OC
    1(CC(=O)O)CCCCC1Cc1ccccc1Cl; c1ccc(c(c1)
    CC2CCCCC2(CC(=O)O)O)Cl; OC(=O)C[C]1(O)CC
    CC[CH]1Cc2ccccc2Cl; c1ccc(c(c1)C[C@@H]2C
    CCC[C@]2(CC(=O)O)O)Cl    		 {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
    40810
    WEE    		 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m1/s1;
    VPYZGXYQYYTKOV-LLVKDONJSA-N    		 c1cc(ccc1c2nnn(n2)C[C@H](CO)N)Oc3c(cc(cn
    3)Cl)F; N[C@@H](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)CC(CO)N
    )Oc3c(cc(cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2
    ccc(Oc3ncc(Cl)cc3F)cc2    		 (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    40811
    WEF
    ZINC000222803206    		 1 C21 H17 F3 N2 O4 S InChI=1S/C21H17F3N2O4S/c1
    -11-17(31-19(25-11)13-4-6
    -14(7-5-13)21(22,23)24)18
    (28)26-16(20(29)30)10-12-
    2-8-15(27)9-3-12/h2-9,16,
    27H,10H2,1H3,(H,26,28)(H,
    29,30)/t16-/m0/s1;
    VRYKCDADDIVMLC-INIZCTEOSA-N    		 O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F
    )F)Cc3ccc(O)cc3; Cc1nc(sc1C(=O)N[C@@H](C
    c2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; C
    c1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3
    ccc(cc3)O)C(=O)O; Cc1nc(sc1C(=O)N[CH](Cc
    2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; Cc
    1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H]
    (Cc3ccc(cc3)O)C(=O)O    		 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
    40812
    WEG    		 2 C16 H12 N4 InChI=1S/C16H12N4/c1-2-4-
    11(5-3-1)15-7-12-6-13(8-1
    7-16(12)20-15)14-9-18-19-
    10-14/h1-10H,(H,17,20)(H,
    18,19);
    NSAWQZXLJIAJFT-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4;
    c1ccc(cc1)c2cc3cc(cnc3[nH]2)c4c[nH]nc4;
    c1ccc(cc1)c2nc4c(c2)cc(c3cnnc3)cn4    		 2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
    40813
    WEH    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c7-4(6
    (10)11)2-1-3-5(8)9/h4H,1-
    3,7H2,(H2,8,9)(H,10,11)/t
    4-/m1/s1;
    YZJSUQQZGCHHNQ-SCSAIBSYSA-N    		 C(CC(C(=O)O)N)CC(=O)N; C(C[C@@H](C(=O)O)
    N)CC(=O)N; N[CH](CCCC(N)=O)C(O)=O; N[C@H
    ](CCCC(N)=O)C(O)=O    		 L-Homoglutamine;
    (2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
    40814
    WEI    		 1 C6 H6 N4 S InChI=1S/C6H6N4S/c7-4-3-1
    -2-11-5(3)10-6(8)9-4/h1-2
    H,(H4,7,8,9,10);
    WWNLEICCMKSWQV-UHFFFAOYSA-N    		 c1csc2c1c(nc(n2)N)N; Nc1nc(N)c2ccsc2n1;
    Nc1nc(N)nc2sccc12    		 thieno[2,3-d]pyrimidine-2,4-diamine
    40815
    WEJ
    CHEMBL5095229
    DB18041    		 2 C19 H17 N5 O InChI=1S/C19H17N5O/c1-11-
    12(2)23-24-17(11)19(25)21
    -15-8-14-9-16(22-18(14)20
    -10-15)13-6-4-3-5-7-13/h3
    -10H,1-2H3,(H,20,22)(H,21
    ,25)(H,23,24);
    NVSHVYGIYPBTEZ-UHFFFAOYSA-N    		 Cc4c(C)c(C(Nc3cnc2nc(c1ccccc1)cc2c3)=O)n
    n4; Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)
    c4ccccc4)C; Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(
    cc3c2)c4ccccc4)c1C    		 4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
    40816
    WEL    		 2 C25 H37 N5 O8 S2 InChI=1S/C25H37N5O8S2/c1-
    14(2)11-18(21(32)27-19(22
    (33)40(35,36)37)12-15-9-1
    0-26-20(15)31)30-24(34)38
    -13-25(3,4)39-23-28-16-7-
    5-6-8-17(16)29-23/h5-8,14
    -15,18-19,22,33H,9-13H2,1
    -4H3,(H,26,31)(H,27,32)(H
    ,28,29)(H,30,34)(H,35,36,
    37)/t15-,18-,19-,22-/m0/s
    1;
    NRGPZDKZNYWRRP-BCSOYYNPSA-N    		 CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2cccc
    c2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC(C)(C)
    Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2[nH]c3c
    cccc3n2; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC
    (C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(=
    O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](
    C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40817
    WEM    		 1 C24 H20 F2 N4 O5 S InChI=1S/C24H20F2N4O5S/c1
    -29-10-17-16-4-12(11-36(3
    ,33)34)15(24(32)35-2)6-19
    (16)30(22-18(26)5-14(25)8
    -28-22)9-13-7-27-21(20(13
    )17)23(29)31/h4-8,10,27H,
    9,11H2,1-3H3;
    JWMPEBHROPXGMV-UHFFFAOYSA-N    		 COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2c
    c1C[S](C)(=O)=O)c34)c5ncc(F)cc5F; CN1C=C
    2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(c
    n5)F)F)C(=O)OC)CS(=O)(=O)C; C13=CN(C(=O)
    c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=
    O)OC)c5c(F)cc(cn5)F)C    		 methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
    40818
    WEN    		 1 C13 H19 N O3 InChI=1S/C13H19NO3/c1-9-1
    0(8-11(15)16)14-12(17-9)1
    3(2)6-4-3-5-7-13/h3-8H2,1
    -2H3,(H,15,16);
    UZKFWBFLCWZXBJ-UHFFFAOYSA-N    		 O=C(O)Cc1nc(oc1C)C1(C)CCCCC1; Cc1c(nc(o1
    )C2(CCCCC2)C)CC(=O)O; Cc1oc(nc1CC(O)=O)C
    2(C)CCCCC2    		 [5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid
    40819
    WEP    		 2 C56 H67 F2 N9 O8 S2 InChI=1S/C56H67F2N9O8S2/c
    1-33-49(76-32-63-33)35-18
    -16-34(17-19-35)25-62-53(
    71)45-23-39(68)29-67(45)5
    5(73)50(56(2,3)4)64-46(69
    )15-13-11-9-7-8-10-12-14-
    20-59-52(70)40-24-44-41(2
    1-36(40)31-77(6,74)75)42-
    30-65(5)54(72)48-47(42)37
    (26-60-48)28-66(44)51-43(
    58)22-38(57)27-61-51/h16-
    19,21-22,24,26-27,30,32,3
    9,45,50,60,68H,7-15,20,23
    ,25,28-29,31H2,1-6H3,(H,5
    9,70)(H,62,71)(H,64,69)/t
    39-,45+,50-/m1/s1;
    VTPSYVSGGUUAFN-GDNJTPAESA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(
    cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)C
    N5c8c(cc(cn8)F)F)C)O; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS
    (=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c
    (cc(cn8)F)F)C)O; CN1C=C2c3cc(C[S](C)(=O)
    =O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5
    F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH
    ](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)
    (C)C; CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(C
    c4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCC
    CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H
    ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C; c8
    sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)
    NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O
    )=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)
    =O)C)=O)=O)c(C)n8    		 N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    40820
    WEQ    		 1 C25 H37 N5 O8 S2 InChI=1S/C25H37N5O8S2/c1-
    14(2)11-18(21(32)27-19(22
    (33)40(35,36)37)12-15-9-1
    0-26-20(15)31)30-24(34)38
    -13-25(3,4)39-23-28-16-7-
    5-6-8-17(16)29-23/h5-8,14
    -15,18-19,22,33H,9-13H2,1
    -4H3,(H,26,31)(H,27,32)(H
    ,28,29)(H,30,34)(H,35,36,
    37)/t15-,18-,19-,22+/m0/s
    1;
    NRGPZDKZNYWRRP-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC(C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[C
    @H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=
    O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)
    (=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C
    )(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(=O)
    OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;
    molecular oxygen
    40821
    WER    		 2 C21 H22 N6 S InChI=1S/C21H22N6S/c1-13(
    2)27(4)21-18(20-23-25-26-
    24-20)16(15-8-6-5-7-9-15)
    12-17(22-21)19-14(3)10-11
    -28-19/h5-13H,1-4H3,(H,23
    ,24,25,26);
    RSZRNZIRPWKKMO-UHFFFAOYSA-N    		 Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1
    )c1ccccc1; Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C
    )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(cc(c
    2ccccc2)c1c3[nH]nnn3)c4sccc4C    		 (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
    40822
    WES    		 1 C45 H86 O22 P4 InChI=1S/C45H86O22P4/c1-3
    -5-7-9-11-13-15-17-19-21-
    23-25-27-29-31-33-38(46)6
    1-35-37(63-39(47)34-32-30
    -28-26-24-22-20-18-16-14-
    12-10-8-6-4-2)36-62-71(59
    ,60)67-42-40(48)43(64-68(
    50,51)52)45(66-70(56,57)5
    8)44(41(42)49)65-69(53,54
    )55/h17-20,37,40-45,48-49
    H,3-16,21-36H2,1-2H3,(H,5
    9,60)(H2,50,51,52)(H2,53,
    54,55)(H2,56,57,58)/b19-1
    7+,20-18+/t37-,40-,41-,42
    -,43+,44-,45-/m0/s1;
    BKZGAUKGSXXGQM-IURAFBLLSA-N    		 C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP
    (O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)O
    C(CCCCCCC[C@H]=CCCCCCCCC)=O)=C\CCCCCCCC;
    CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH
    ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O
    )OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C
    @H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=
    C/CCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O)OC[
    C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H](
    [C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )O)OC(=O)CCCCCCC/C=C/CCCCCCCC    		 (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
    40823
    WET    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c12-8-
    2-1-6-4-9(10(13)14)11-5-7
    (6)3-8/h1-3,9,11-12H,4-5H
    2,(H,13,14)/t9-/m0/s1;
    HIKCRLDSCSWXML-VIFPVBQESA-N    		 c1cc2c(cc1O)CNC(C2)C(=O)O; OC(=O)[CH]1Cc
    2ccc(O)cc2CN1; c1cc2c(cc1O)CN[C@@H](C2)C
    (=O)O; OC(=O)[C@@H]1Cc2ccc(O)cc2CN1    		 L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;
    (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    40824
    WEU    		 2 C11 H14 Cl N3 O2 InChI=1S/C11H14ClN3O2/c1-
    8(16)13-14-11(17)7-15(2)1
    0-5-3-9(12)4-6-10/h3-6H,7
    H2,1-2H3,(H,13,16)(H,14,1
    7);
    HVHGXWXMENEHFG-UHFFFAOYSA-N    		 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1; CC(=O)NN
    C(=O)CN(C)c1ccc(cc1)Cl    		 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
    40825
    WEV    		 26 C35 H58 O9 InChI=1S/C35H58O9/c1-19(2
    )32-24(7)27(36)18-35(40,4
    4-32)26(9)31(38)25(8)33-2
    8(41-10)14-12-13-20(3)15-
    22(5)30(37)23(6)16-21(4)1
    7-29(42-11)34(39)43-33/h1
    2-14,16-17,19,22-28,30-33
    ,36-38,40H,15,18H2,1-11H3
    /b14-12+,20-13+,21-16+,29
    -17-/t22-,23-,24+,25+,26+
    ,27-,28+,30+,31-,32-,33-,
    35-/m1/s1;
    XDHNQDDQEHDUTM-XJKSCTEHSA-N    		 CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C
    @H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H
    ](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)
    [C@H](C)[C@H](O2)C(C)C; COC1C=CC=C(CC(C)
    C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C
    (O2)C(C)C)C)O)=O)OC)C)C)O)C; CC1CC(=CC=C
    C(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C
    )C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C; CO[CH]
    1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C=
    C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C]
    2(O)C[CH](O)[CH](C)[CH](O2)C(C)C; C[C@@H
    ]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(
    =C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]
    ([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(
    C)C)C)O)O)O)OC)/C    		 (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
    40826
    WEW    		 4 C29 H31 Cl N2 O5 InChI=1S/C29H31ClN2O5/c1-
    35-26-15-19(5-6-21(26)17-
    32-11-9-22(18-32)29(34)31
    -10-12-33)23-3-2-4-24(28(
    23)30)20-7-8-25-27(16-20)
    37-14-13-36-25/h2-8,15-16
    ,22,33H,9-14,17-18H2,1H3,
    (H,31,34)/t22-/m1/s1;
    PVCAFYFKPDWOQM-JOCHJYFZSA-N    		 COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3ccc
    c(c3Cl)c4ccc5OCCOc5c4; COc1cc(ccc1CN2CC[
    CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc
    5c4; COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cc
    cc(c3Cl)c4ccc5c(c4)OCCO5; COc1cc(ccc1CN2
    CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c
    (c4)OCCO5    		 (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide
    40827
    WEZ    		 0 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c9-6(4
    -13)2-1-3-11-8(10)12-7(15
    )5-14/h4-7,15H,1-3,9H2,(H
    3,10,11,12)/t6-,7-/m0/s1;
    TWQSZMYTEFCVLR-BQBZGAKWSA-N    		 C(CC(C=O)N)CNC(=N)NC(C=O)O; N[CH](CCCNC(
    =N)N[CH](O)C=O)C=O; C(C[C@@H](C=O)N)CNC(
    =N)N[C@H](C=O)O; N[C@@H](CCCNC(=N)N[C@@H
    ](O)C=O)C=O; O=CC(N)CCCNC(=N)NC(O)C=O    		 N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
    40828
    WF0    		 2 C17 H16 Br F4 N O2 InChI=1S/C17H16BrF4NO2/c1
    8-13-2-4-16(12(8-13)9-23-
    5-6-24)25-10-11-1-3-15(19
    )14(7-11)17(20,21)22/h1-4
    ,7-8,23-24H,5-6,9-10H2;
    ITHSFXDGKQYOED-UHFFFAOYSA-N    		 c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F
    ; OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F
    )F    		 2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
    40829
    WF1
    ZINC000104843043    		 1 C12 H24 N2 O7 InChI=1S/C12H24N2O7/c13-1
    -3-18-5-7-20-9-11(15)14-2
    -4-19-6-8-21-10-12(16)17/
    h1-10,13H2,(H,14,15)(H,16
    ,17);
    YQZVQKYXWPIKIX-UHFFFAOYSA-N    		 C(COCCOCC(=O)NCCOCCOCC(=O)O)N; NCCOCCOCC
    (=O)NCCOCCOCC(O)=O; C(OCCOCC(O)=O)CNC(CO
    CCOCCN)=O    		 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
    40830
    WF3
    CHEMBL4522237
    ZINC000095921153    		 2 C22 H19 F3 N2 O4 InChI=1S/C22H19F3N2O4/c1-
    13-8-9-17-18(10-13)26-19(
    22(23,24)25)20(27-17)31-1
    1-14-6-4-5-7-15(14)16(12-
    29-2)21(28)30-3/h4-10,12H
    ,11H2,1-3H3/b16-12+;
    GJLNLJPTCNQCFH-FOWTUZBSSA-N    		 COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc
    2C(F)(F)F; CO\C=C(\C(=O)OC)c1ccccc1COc2n
    c3ccc(C)cc3nc2C(F)(F)F; O=C(OC)\C(=C\OC)
    c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C; Cc1
    ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)O
    C)C(F)(F)F; Cc1ccc2c(c1)nc(c(n2)OCc3cccc
    c3/C(=C\OC)/C(=O)OC)C(F)(F)F    		 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
    40831
    WF4
    ZINC000000121884    		 4 C12 H8 F3 N O2 S InChI=1S/C12H8F3NO2S/c1-6
    -9(11(17)18)19-10(16-6)7-
    2-4-8(5-3-7)12(13,14)15/h
    2-5H,1H3,(H,17,18);
    DRFFZMPSUPHSJN-UHFFFAOYSA-N    		 Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F; FC(F
    )(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2; Cc1c(s
    c(n1)c2ccc(cc2)C(F)(F)F)C(=O)O    		 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
    40832
    WF5    		 1 C24 H36 Cl N3 O9 S InChI=1S/C24H36ClN3O9S/c1
    -14(2)11-18(28-23(32)36-1
    3-24(3,4)37-17-7-5-16(25)
    6-8-17)21(30)27-19(22(31)
    38(33,34)35)12-15-9-10-26
    -20(15)29/h5-8,14-15,18-1
    9,22,31H,9-13H2,1-4H3,(H,
    26,29)(H,27,30)(H,28,32)(
    H,33,34,35)/t15-,18-,19-,
    22-/m0/s1;
    JMICFZXJVQQEHE-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Oc
    1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH
    ](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(
    C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@@H](O)[S](O)(=O)=O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Oc2ccc(cc2)Cl; CC(C)CC(NC(=O)OCC
    (C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O    		 (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40833
    WF6
    ZINC000011692592    		 1 C12 H14 Cl N3 O S InChI=1S/C12H14ClN3OS/c1-
    8(2)16-11(14-15-12(16)18)
    7-17-10-6-4-3-5-9(10)13/h
    3-6,8H,7H2,1-2H3,(H,15,18
    );
    GOUAPQSVDRVEON-UHFFFAOYSA-N    		 CC(C)n1c(nnc1S)COc2ccccc2Cl; CC(C)n1c(S)
    nnc1COc2ccccc2Cl; Sc1nnc(COc2ccccc2Cl)n1
    C(C)C    		 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
    40834
    WF7
    CHEMBL4793382    		 2 C24 H28 N8 O InChI=1S/C24H28N8O/c1-4-2
    4(33)25-19-8-5-18(6-9-19)
    7-10-20-26-21(27-22-15-17
    (2)29-30-22)16-23(28-20)3
    2-13-11-31(3)12-14-32/h4-
    10,15-16H,1,11-14H2,2-3H3
    ,(H,25,33)(H2,26,27,28,29
    ,30)/b10-7+;
    YSDWTPVGKQWXNG-JXMROGBWSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC
    (=O)C=C)N4CCN(CC4)C; Cc1cc(n[nH]1)Nc2cc(
    nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4
    )C; n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=
    [C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4; CN1CCN(
    CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=
    O)C=C)cc4)n2; CN1CCN(CC1)c2cc(Nc3cc(C)[n
    H]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2    		 N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
    40835
    WF8
    CHEMBL3110304
    ZINC000095921013    		 3 C15 H16 N6 O InChI=1S/C15H16N6O/c1-10(
    2)18-12-8-13(22)21(11-6-4
    -3-5-7-11)20-14(12)15-16-
    9-17-19-15/h3-10,18H,1-2H
    3,(H,16,17,19);
    VZIFGHQBDGDZHH-UHFFFAOYSA-N    		 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
    ; CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3cccc
    c3; O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccc
    cc3    		 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    40836
    WFA    		 1 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-2-
    15-18(19(22)26-21(23)25-1
    5)30-13-5-10-24-16-6-3-4-
    7-17(16)27-11-8-14(9-12-2
    7)20(28)29/h3-4,6-7,14,24
    H,2,5,8-13H2,1H3,(H,28,29
    )(H4,22,23,25,26);
    BQWZFCKKSJTQAP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3
    )C(=O)O; CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3
    CCC(CC3)C(O)=O; c1(ccccc1N2CCC(C(O)=O)CC
    2)NCCCOc3c(CC)nc(nc3N)N    		 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
    40837
    WFB
    CHEMBL1789379
    ZINC000071295171    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)13-3-1-12(2-4-13)16-9-
    10-17-18(11-16)27-21(26-1
    7)15-7-5-14(6-8-15)20(24)
    25/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    PHJDIHHRXDMKMB-UHFFFAOYSA-N    		 N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(
    cc1)C(=N)N; c1cc(ccc1c2ccc3c(c2)[nH]c(n3
    )c4ccc(cc4)C(=N)N)C(=N)N; NC(=N)c1ccc(cc
    1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N; [H
    ]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4c
    cc(cc4)/C(=N\[H])/N)\N    		 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
    40838
    WFC    		 1 C13 H12 Cl N O3 InChI=1S/C13H12ClNO3/c14-
    9-3-1-7(2-4-9)12-10-5-8(1
    3(16)17)6-11(10)18-15-12/
    h1-4,8,10-11H,5-6H2,(H,16
    ,17)/t8-,10-,11+/m1/s1;
    QOXMGHPENGRQFZ-IEBDPFPHSA-N    		 c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=
    O)O)Cl; OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2
    C1)c3ccc(Cl)cc3; OC(=O)[CH]1C[CH]2ON=C([
    CH]2C1)c3ccc(Cl)cc3; O=C(O)C1CC2C(C1)ON=
    C2c1ccc(Cl)cc1; c1cc(ccc1C2=NOC3C2CC(C3)
    C(=O)O)Cl    		 (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
    40839
    WFD
    CHEMBL4783926    		 2 C27 H34 N8 O InChI=1S/C27H34N8O/c1-4-2
    6(36)35-11-9-21(10-12-35)
    20-5-7-22(8-6-20)27-29-23
    (28-24-17-19(2)31-32-24)1
    8-25(30-27)34-15-13-33(3)
    14-16-34/h4-8,17-18,21H,1
    ,9-16H2,2-3H3,(H2,28,29,3
    0,31,32);
    GPGFFJPUFNKAFY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4c
    cc(cc4)C5CCN(CC5)C(=O)C=C; Cc1cc([nH]n1)
    Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C
    )N5CCN(CC5)C; CN1CCN(CC1)c2nc(nc(c2)Nc3c
    c(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O    		 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
    40840
    WFE
    CHEMBL1171647
    ZINC000043178353    		 1 C20 H22 F2 N6 O InChI=1S/C20H22F2N6O/c1-2
    -12-8-24-17-16(12)18(27-1
    1-26-17)28-6-5-20(23,10-2
    8)9-25-19(29)14-4-3-13(21
    )7-15(14)22/h3-4,7-8,11H,
    2,5-6,9-10,23H2,1H3,(H,25
    ,29)(H,24,26,27)/t20-/m0/
    s1;
    MOZRQQTUYAYCQT-FQEVSTJZSA-N    		 CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(
    F)cc4F)C3)c12; Fc1ccc(c(F)c1)C(=O)NCC4(N
    )CCN(c2ncnc3c2c(cn3)CC)C4; CCc1c[nH]c2c1
    c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N;
    CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc
    (F)cc4F)C3)c12; CCc1c[nH]c2c1c(ncn2)N3CC
    [C@@](C3)(CNC(=O)c4ccc(cc4F)F)N    		 N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
    40841
    WFF
    CHEMBL2419303
    ZINC000095920792    		 1 C18 H11 F2 N O4 InChI=1S/C18H11F2NO4/c19-
    10-2-3-11(13(20)6-10)17-1
    2(7-25-18(17)23)9-1-4-15-
    14(5-9)21-16(22)8-24-15/h
    1-6H,7-8H2,(H,21,22);
    YDHMBCOVDPWSQA-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)N
    c4c3; c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F
    )F)NC(=O)CO2; Fc4ccc(C=3C(=O)OCC=3c2cc1N
    C(=O)COc1cc2)c(F)c4    		 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    40842
    WFG
    ZINC000095920588    		 1 C19 H14 F N O4 InChI=1S/C19H14FNO4/c1-10
    -17(12-4-7-15-14(8-12)21-
    16(22)9-24-15)18(19(23)25
    -10)11-2-5-13(20)6-3-11/h
    2-8,10H,9H2,1H3,(H,21,22)
    /t10-/m0/s1;
    FLUKKJOWQPEDIT-JTQLQIEISA-N    		 C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(
    c3)NC(=O)CO4; CC1C(=C(C(=O)O1)c2ccc(cc2)
    F)c3ccc4c(c3)NC(=O)CO4; Fc4ccc(C=3C(=O)O
    C(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4; C[CH]1O
    C(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
    ; C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)
    c4ccc(F)cc4    		 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    40843
    WFI
    ZINC000012370598    		 3 C10 H11 N3 S InChI=1S/C10H11N3S/c1-7-9
    (6-11)14-10(13-7)8-2-4-12
    -5-3-8/h2-5H,6,11H2,1H3;
    HSWRYUZXDMQDGC-UHFFFAOYSA-N    		 NCc1sc(nc1C)c1ccncc1; Cc1c(sc(n1)c2ccncc
    2)CN; Cc1nc(sc1CN)c2ccncc2    		 1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine
    40844
    WFJ    		 1 C22 H30 N6 O3 InChI=1S/C22H30N6O3/c1-2-
    16-19(20(23)26-22(24)25-1
    6)31-13-14-11-28(12-14)18
    -6-4-3-5-17(18)27-9-7-15(
    8-10-27)21(29)30/h3-6,14-
    15H,2,7-13H2,1H3,(H,29,30
    )(H4,23,24,25,26);
    HUNFOZYRLCOIAK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4
    CC[C@@H](CC4)C(O)=O; CCc1c(c(N)nc(n1)N)O
    CC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O; CCc
    1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[C
    H](CC4)C(O)=O; CCc1c(c(nc(n1)N)N)OCC2CN(
    C2)c3ccccc3N4CCC(CC4)C(=O)O    		 1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
    40845
    WFK    		 1 C13 H13 Cl O4 InChI=1S/C13H13ClO4/c14-9
    -3-1-7(2-4-9)12(16)10-5-8
    (13(17)18)6-11(10)15/h1-4
    ,8,10-11,15H,5-6H2,(H,17,
    18)/t8-,10-,11+/m1/s1;
    IUNWWIQWYGHVGX-IEBDPFPHSA-N    		 O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)
    C(O)=O; O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc
    1; c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O
    )C(=O)O)Cl; c1cc(ccc1C(=O)C2CC(CC2O)C(=O
    )O)Cl; O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)c
    c2)C(O)=O    		 (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
    40846
    WFM
    CHEMBL4867267    		 1 C22 H21 Br N6 O4 InChI=1S/C22H21BrN6O4/c23
    -13-7-10-1-2-11(8-14(10)2
    8-19(13)25)32-15-3-5-22(3
    1)16(30)21(33-17(15)22)29
    -6-4-12-18(24)26-9-27-20(
    12)29/h1-2,4,6-9,15-17,21
    ,30-31H,3,5H2,(H2,25,28)(
    H2,24,26,27)/t15-,16-,17+
    ,21+,22-/m0/s1;
    ZFKJNZBRQKSTDZ-OKLJIELZSA-N    		 c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O)
    n5ccc6c5ncnc6N)O; Nc1nc2cc(O[CH]3CC[C]4(
    O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)c
    cc2cc1Br; c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3
    CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5n
    cnc6N)O; n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)
    n4c3ncnc(c3cc4)N)c5)cc(c6N)Br; Nc1nc2cc(
    O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]3
    4)n5ccc6c(N)ncnc56)ccc2cc1Br    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    40847
    WFO
    ZINC000000145958    		 1 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c1-3
    -12(17(21)22)19-9-18-15-1
    4(16(19)20)13(10(2)23-15)
    11-7-5-4-6-8-11/h4-9,12H,
    3H2,1-2H3,(H,21,22)/t12-/
    m1/s1;
    LGPFPZPACCUANZ-GFCCVEGCSA-N    		 CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1
    =O; CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3
    ccccc3)C1=O; CC[CH](N1C=Nc2sc(C)c(c3cccc
    c3)c2C1=O)C(O)=O; O=C(O)C(CC)N1C=Nc2sc(C
    )c(c2C1=O)c1ccccc1; CC[C@@H](N1C=Nc2sc(C
    )c(c3ccccc3)c2C1=O)C(O)=O    		 (2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
    40848
    WFP
    ZINC000000113771    		 0 C9 H9 F2 N O2 InChI=1S/C9H9F2NO2/c10-6-
    1-5(2-7(11)4-6)3-8(12)9(1
    3)14/h1-2,4,8H,3,12H2,(H,
    13,14)/t8-/m0/s1;
    QFGMPXZFCIHYIR-QMMMGPOBSA-N    		 N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O; c1c(cc(c
    c1F)F)C[C@@H](C(=O)O)N; N[CH](Cc1cc(F)cc
    (F)c1)C(O)=O; c1c(cc(cc1F)F)CC(C(=O)O)N    		 3,5-difluoro-L-phenylalanine
    40849
    WFQ    		 2 C23 H25 N7 O3 InChI=1S/C23H25N7O3/c1-13
    (2)33-20-15(19(31)26-16-6
    -25-30-7-14(3)5-24-18(16)
    30)8-29-9-17(27-21(29)28-
    20)23-10-22(4,11-23)32-12
    -23/h5-9,13H,10-12H2,1-4H
    3,(H,26,31)/t22-,23-;
    DEQCXGYERMCXNL-YHBQERECSA-N    		 CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc
    34)C56COC(C)(C5)C6; Cc1cnc2c(cnn2c1)NC(=
    O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C;
    Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34
    CC(C)(C3)OC4)c2nc1    		 (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
    40850
    WFR
    ZINC000203554445    		 2 C24 H30 N3 O9 P InChI=1S/C24H30N3O9P/c1-6
    -24(5)20(29)18(35-22(24)2
    7-13-12-19(28)25-23(27)31
    )14-33-37(32,36-17-10-8-7
    -9-11-17)26-16(4)21(30)34
    -15(2)3/h1,7-13,15-16,18,
    20,22,29H,14H2,2-5H3,(H,2
    6,32)(H,25,28,31)/t16-,18
    +,20+,22+,24+,37-/m0/s1;
    HVOMZYITEDRMBB-XSZHHMMYSA-N    		 CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=C
    C(=O)NC2=O)(C)C#C)O)Oc3ccccc3; CC(C)OC(=
    O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=
    CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3cccc
    c3; C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@
    H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O
    )(C)C#C)O)Oc3ccccc3; CC(C)OC(=O)[CH](C)N
    [P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C]
    (C)(C#C)[CH]1O)Oc3ccccc3; CC(C)OC(=O)C(C
    )NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O
    )C(C)(C#C)C1O    		 propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
    40851
    WFS
    CHEMBL4868831    		 1 C23 H22 Br N5 O4 InChI=1S/C23H22BrN5O4/c1-
    11-14-5-7-29(21(14)27-10-
    26-11)22-18(30)23(31)6-4-
    17(19(23)33-22)32-13-3-2-
    12-8-15(24)20(25)28-16(12
    )9-13/h2-3,5,7-10,17-19,2
    2,30-31H,4,6H2,1H3,(H2,25
    ,28)/t17-,18-,19+,22+,23-
    /m0/s1;
    IXRBJOUYPQNPBC-UYIBTEFRSA-N    		 Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6c
    c(c(nc6c5)N)Br)O)O; Nc6c(cc5ccc(OC1CCC2(
    C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
    ; Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](C
    C[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5;
    Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C
    @@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O
    ; Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4
    (O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    40852
    WFT    		 2 C25 H29 N5 O S InChI=1S/C25H29N5OS/c1-14
    -2-9-21-22(26)23(32-25(21
    )27-14)24(31)29-17-5-3-16
    -11-20(8-4-15(16)10-17)30
    -12-18-6-7-19(13-30)28-18
    /h2,4,8-9,11,17-19,28H,3,
    5-7,10,12-13,26H2,1H3,(H,
    29,31)/t17-,18-,19+/m0/s1;
    UZKKSCQGVUDMFY-GBESFXJTSA-N    		 Cc1ccc2c(c(sc2n1)C(=O)NC3CCc4cc(ccc4C3)N
    5CC6CCC(C5)N6)N; Cc1ccc2c(c(sc2n1)C(=O)N
    [C@H]3CCc4cc(ccc4C3)N5C[C@H]6CC[C@@H](C5
    )N6)N; Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc
    4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6; Cc1ccc2
    c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5
    C[C@@H]6CC[C@H](C5)N6    		 3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
    40853
    WFV
    CHEMBL4861625    		 1 C24 H23 F3 N6 O2 InChI=1S/C24H23F3N6O2/c25
    -14-4-10(5-17-12(14)6-15(
    26)21(28)32-17)3-11-1-2-2
    4(35)13(11)7-18(20(24)34)
    33-8-16(27)19-22(29)30-9-
    31-23(19)33/h4-6,8-9,11,1
    3,18,20,34-35H,1-3,7H2,(H
    2,28,32)(H2,29,30,31)/t11
    -,13+,18+,20-,24+/m0/s1;
    WPRNOFYKKDCQPH-KFDHBNDTSA-N    		 Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@
    H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2c
    c1F; c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3
    CC(C4O)n5cc(c6c5ncnc6N)F)O; Nc1nc2cc(C[C
    H]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c
    6c(N)ncnc56)cc(F)c2cc1F; n1cnc2c(c1N)c(c
    n2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(
    n6)N)F)F; c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@
    H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c
    6c5ncnc6N)F)O    		 (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
    40854
    WFW    		 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-24
    (2,31-23(36)37-12-14-6-4-
    3-5-7-14)22-29-16(17(33)2
    1(35)30-22)20(34)26-9-11-
    32-10-8-15-18(25)27-13-28
    -19(15)32/h3-8,10,13,33H,
    9,11-12H2,1-2H3,(H,26,34)
    (H,31,36)(H2,25,27,28)(H,
    29,30,35);
    NCRFYYQIIFPHLD-UHFFFAOYSA-N    		 CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2n
    cnc3N)O)NC(=O)OCc4ccccc4; CC(C)(NC(=O)OC
    c1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4
    c(N)ncnc34)O; O=C(OCc1ccccc1)NC(C)(C)C1=
    NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21    		 benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
    40855
    WFX    		 1 C20 H19 F2 N3 O5 S InChI=1S/C20H19F2N3O5S/c2
    1-20(22)5-3-11-13(7-20)31
    -18(14(11)17-23-15(25-30-
    17)9-1-2-9)24-16(26)10-4-
    6-29-8-12(10)19(27)28/h9H
    ,1-8H2,(H,24,26)(H,27,28);
    LVHQJWJYCWGAMI-UHFFFAOYSA-N    		 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O
    )c4nc(no4)C5CC5)(F)F; O=C(O)C=1COCCC=1C(
    =O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1; O
    C(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c
    2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    40856
    WFY
    CHEMBL4778578    		 1 C15 H18 Cl F N4 O InChI=1S/C15H18ClFN4O/c1-
    8-6-21(9(2)15(17)3-4-19-7
    -15)14-12(8)10(16)5-11(20
    -14)13(18)22/h5-6,9,19H,3
    -4,7H2,1-2H3,(H2,18,22)/t
    9-,15-/m0/s1;
    HDYFVAJZXGMYBL-VFZGTOFNSA-N    		 Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3
    )F; C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[
    C]3(F)CCNC3; Clc1cc(C(=O)N)nc2c1c(C)cn2C
    (C)C3(CNCC3)F; Cc1cn(c2c1c(cc(n2)C(=O)N)
    Cl)[C@@H](C)[C@@]3(CCNC3)F; C[C@H](n1cc(
    C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3    		 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
    40857
    WFZ    		 0 C16 H12 N4 O4 S2 InChI=1S/C16H12N4O4S2/c1-
    7(17)13-19-10(5-25-13)12-
    8(15(21)22)3-4-9(18-12)14
    -20-11(6-26-14)16(23)24-2
    /h3-6H,1,17H2,2H3,(H,21,2
    2);
    FUUBBTGWWUXAJF-UHFFFAOYSA-N    		 COC(=O)c1csc(n1)c2ccc(c(n2)c3csc(n3)C(=C
    )N)C(=O)O; COC(=O)c1csc(n1)c2ccc(C(O)=O)
    c(n2)c3csc(n3)C(N)=C    		 2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
    40858
    WG0
    CHEMBL4787328
    ZINC000114744785    		 0 C19 H17 Cl N4 O2 S InChI=1S/C19H17ClN4O2S/c1
    -9-10(2)27-19-16(9)17(12-
    4-6-13(20)7-5-12)21-14(8-
    15(25)26)18-23-22-11(3)24
    (18)19/h4-7,14H,8H2,1-3H3
    ,(H,25,26)/t14-/m0/s1;
    LJOSBOOJFIRCSO-AWEZNQCLSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4c
    cc(cc4)Cl)C; O=C(O)CC1N=C(c2ccc(Cl)cc2)c
    2c(C)c(C)sc2n2c(C)nnc21; Cc1sc2n3c(C)nnc
    3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C; C
    c1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O)
    c4ccc(cc4)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(
    O)=O)N=C(c4ccc(Cl)cc4)c2c1C    		 [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
    40859
    WG1
    CHEMBL4446357    		 1 C20 H27 F2 N5 O4 S InChI=1S/C20H27F2N5O4S/c1
    -20(29)7-3-4-15(20)27-17-
    12(10-14(16(21)22)18(27)2
    8)11-23-19(25-17)24-13-5-
    8-26(9-6-13)32(2,30)31/h1
    0-11,13,15-16,29H,3-9H2,1
    -2H3,(H,23,24,25)/t15-,20
    -/m1/s1;
    QIEKHLDZKRQLLN-FOIQADDNSA-N    		 CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=
    O)C)C=C(C2=O)C(F)F)O; C[C]1(O)CCC[CH]1N2
    C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)n
    c23)C(F)F; C[C@]1(CCC[C@H]1N2c3c(cnc(n3)
    NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O;
    C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4C
    CN(CC4)[S](C)(=O)=O)nc23)C(F)F; c2nc(NC1
    CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(
    C)O)=O)C(F)F    		 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    40860
    WG3    		 1 C18 H17 N3 O4 InChI=1S/C18H17N3O4/c22-1
    6(11-5-3-6-12(11)18(23)24
    )19-14-7-2-1-4-13(14)17-2
    0-15(21-25-17)10-8-9-10/h
    1-2,4,7,10H,3,5-6,8-9H2,(
    H,19,22)(H,23,24);
    TZPBRECIFDSTLA-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)C3CC3)NC(=O)C4=C(CCC
    4)C(=O)O; O=C(O)C=1CCCC=1C(=O)Nc1ccccc1c
    1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=O)Nc2c
    cccc2c3onc(n3)C4CC4    		 2-{[(2M)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    40861
    WG4    		 8 C20 H25 N7 O S InChI=1S/C20H25N7OS/c1-14
    -9-17(24-18-21-5-8-27(14)
    18)26-7-4-20(13-26)3-6-25
    (12-20)11-16-10-22-19(29-
    16)23-15(2)28/h5,8-10H,3-
    4,6-7,11-13H2,1-2H3,(H,22
    ,23,28)/t20-/m0/s1;
    RJDUUKXZMXIWIE-FQEVSTJZSA-N    		 Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5
    cnc(s5)NC(=O)C; CC(=O)Nc1sc(cn1)CN5CCC2(
    CN(CC2)c4cc(C)n3ccnc3n4)C5; CC(=O)Nc1sc(
    CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn
    1; CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n
    5ccnc5n4)C2)cn1; Cc1cc(nc2n1ccn2)N3CCC4(
    C3)CCN(C4)Cc5cnc(s5)NC(=O)C    		 N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    40862
    WG5    		 2 C18 H10 F3 N O3 S2 InChI=1S/C18H10F3NO3S2/c1
    9-18(20,21)12-2-1-3-13(9-
    12)22-15(23)14(27-17(22)2
    6)8-10-4-6-11(7-5-10)16(2
    4)25/h1-9H,(H,24,25)/b14-
    8-;
    JIMHYXZZCWVCMI-ZSOIEALJSA-N    		 c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)S
    C2=S)C(F)(F)F; c1cc(cc(c1)N2C(=O)/C(=C/c
    3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F; OC(=O)c
    1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F)
    (F)F; OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=
    O)c3cccc(c3)C(F)(F)F; S=C1S\C(=C/c2ccc(c
    c2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F    		 4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
    40863
    WG6
    CHEMBL1259059
    DB08934
    ZINC000100074252    		 2 C22 H29 F N3 O9 P InChI=1S/C22H29FN3O9P/c1-
    13(2)33-19(29)14(3)25-36(
    31,35-15-8-6-5-7-9-15)32-
    12-16-18(28)22(4,23)20(34
    -16)26-11-10-17(27)24-21(
    26)30/h5-11,13-14,16,18,2
    0,28H,12H2,1-4H3,(H,25,31
    )(H,24,27,30)/t14-,16+,18
    +,20+,22+,36-/m0/s1;
    TTZHDVOVKQGIBA-IQWMDFIBSA-N    		 C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[
    C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)
    F)O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(OCC
    1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3cccc
    c3; CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[
    CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3c
    cccc3; CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C
    @H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C
    @@H]1O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(
    Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)
    C1O    		 Sofosbuvir
    40864
    WG7
    CHEMBL2414703
    ZINC000096282369    		 1 C10 H15 N4 O4 P InChI=1S/C10H15N4O4P/c15-
    10-9-8(13-6-14-10)7(5-12-
    9)4-11-2-1-3-19(16,17)18/
    h5-6,11-12H,1-4H2,(H,13,1
    4,15)(H2,16,17,18);
    BYPYXSLOGVUHEY-UHFFFAOYSA-N    		 C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O; c1c(
    c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O; O[P
    ](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12    		 (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
    40865
    WG8
    CHEMBL3427183
    ZINC000263620855    		 2 C13 H10 N2 O3 S InChI=1S/C13H10N2O3S/c16-
    10-3-1-2-7-4-5-8(14-11(7)
    10)12-15-9(6-19-12)13(17)
    18/h1-5,9,16H,6H2,(H,17,1
    8)/t9-/m1/s1;
    ORCRDPGEVSKAFA-SECBINFHSA-N    		 OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2; c
    1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O; c1cc
    2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O; O=C
    (O)C1N=C(SC1)c2nc3c(cc2)cccc3O; OC(=O)[C
    H]1CSC(=N1)c2ccc3cccc(O)c3n2    		 (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    40866
    WGA
    ZINC000279562157    		 0 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(C)CN(C[C@H]1O)c2ncccc2F; c2ccnc(N1CC
    (C(C)(C1)C)O)c2F; CC1(CN(CC1O)c2c(cccn2)
    F)C; CC1(CN(C[C@H]1O)c2c(cccn2)F)C; CC1(
    C)CN(C[CH]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    40867
    WGB    		 0 C10 H13 N2 O4 InChI=1S/C10H13N2O4/c1-11
    -9(10(13)14)6-7-2-4-8(5-3
    -7)12(15)16/h2-5,9,11H,6H
    2,1H3,(H,13,14)(H,15,16)/
    q-1/t9-/m0/s1;
    WJFGDHYNMQDFBH-VIFPVBQESA-N    		 CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O; CN[CH](
    Cc1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc
    1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc1c
    cc(cc1)[N-](=O)O)C(=O)O    		 (2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
    40868
    WGD
    ZINC000238856200    		 5 C10 H16 F N3 S InChI=1S/C10H16FN3S/c1-7-
    13-9(6-15-7)5-14-4-8(11)2
    -10(14)3-12/h6,8,10H,2-5,
    12H2,1H3/t8-,10-/m0/s1;
    VIPXLPYFNQHHKS-WPRPVWTQSA-N    		 n1c(C)scc1CN2CC(F)CC2CN; Cc1nc(cs1)CN2CC
    (CC2CN)F; Cc1scc(CN2C[CH](F)C[CH]2CN)n1;
    Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1; Cc1nc
    (cs1)CN2C[C@H](C[C@H]2CN)F    		 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
    40869
    WGE    		 1 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    4-19(12-18-8-11-25-21(18)
    29)26-22(30)20-13-24(9-4-
    5-10-24)16-27(20)23(31)32
    -15-17-6-2-1-3-7-17/h1-3,
    6-7,18-20,28H,4-5,8-16H2,
    (H,25,29)(H,26,30)/t18-,1
    9-,20-/m0/s1;
    UPLVOZIJJKLXEQ-UFYCRDLUSA-N    		 c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O
    )N[C@@H](C[C@@H]4CCNC4=O)CO; OC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)O
    Cc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4; O=
    C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)O
    Cc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCCC3)
    CC2C(=O)NC(CC4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
    40870
    WGF    		 3 C26 H29 F2 N7 O3 InChI=1S/C26H29F2N7O3/c1-
    4-21(36)33-11-15(9-16(33)
    12-38-3)35-26(30-2)22(25(
    29)37)19(32-35)8-7-17-18(
    27)10-20-24(23(17)28)31-1
    3-34(20)14-5-6-14/h10,13-
    16,30H,4-6,9,11-12H2,1-3H
    3,(H2,29,37)/t15-,16+/m0/
    s1;
    RRMTYWXBLAOFBY-JKSUJKDBSA-N    		 CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C
    #Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC; CC
    C(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3
    c2F)C2CC2)c(c1NC)C(N)=O; CCC(=O)N1C[CH](
    C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5C
    C5)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C[C@@H
    ]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c
    (C(N)=O)c2NC; CCC(=O)N1CC(CC1COC)n2c(c(c
    (n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)N
    C    		 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide;
    KIN-3248
    40871
    WGG
    CHEMBL3337869    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-23
    -12-6-4-5-11(9-12)10-18-1
    7(22)15-19-14-8-3-2-7-13(
    14)16(21)20-15/h2-9H,10H2
    ,1H3,(H,18,22)(H,19,20,21
    );
    AARSEFXVCWMMKV-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1;
    COc1cccc(c1)CNC(=O)C2=Nc3ccccc3C(=O)N2;
    O=C(C2=Nc1c(cccc1)C(=O)N2)NCc3cccc(OC)c3    		 N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
    40872
    WGH    		 2 C17 H11 I3 O3 InChI=1S/C17H11I3O3/c1-2-
    12-15(14-9(18)4-3-5-13(14
    )23-12)16(21)8-6-10(19)17
    (22)11(20)7-8/h3-7,22H,2H
    2,1H3;
    CIPAOTDUDSOTHT-UHFFFAOYSA-N    		 CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3
    ; CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I
    )O)I    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone
    40873
    WGI    		 1 C25 H35 N3 O5 InChI=1S/C25H35N3O5/c29-1
    5-20(13-19-9-12-26-22(19)
    30)27-23(31)21-14-25(10-5
    -2-6-11-25)17-28(21)24(32
    )33-16-18-7-3-1-4-8-18/h1
    ,3-4,7-8,19-21,29H,2,5-6,
    9-17H2,(H,26,30)(H,27,31)
    /t19-,20-,21-/m0/s1;
    FJAFSQQJWASIET-ACRUOGEOSA-N    		 O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=
    O)OCc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCC
    CC3)CC2C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[C
    H]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O
    )OCc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4;
    c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C(
    =O)N[C@@H](C[C@@H]4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
    40874
    WGJ    		 2 C17 H10 Cl2 I2 O3 InChI=1S/C17H10Cl2I2O3/c1
    -2-12-14(13-8(18)3-4-9(19
    )17(13)24-12)15(22)7-5-10
    (20)16(23)11(21)6-7/h3-6,
    23H,2H2,1H3;
    IRLOWOFOTVYBRR-UHFFFAOYSA-N    		 CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c
    (I)c3; CCc1c(c2c(ccc(c2o1)Cl)Cl)C(=O)c3c
    c(c(c(c3)I)O)I    		 [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone
    40875
    WGK
    ZINC000016671363    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-5-
    26-20(23)14-6-8-22(9-7-14
    )18-10-13(2)19-16(21-18)1
    1-15(24-3)12-17(19)25-4/h
    10-12,14H,5-9H2,1-4H3;
    QMSAXOQPCCJWDP-UHFFFAOYSA-N    		 CCOC(=O)C1CCN(CC1)c2cc(c3c(n2)cc(cc3OC)O
    C)C; O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)
    c2c(C)c1; CCOC(=O)C1CCN(CC1)c2cc(C)c3c(O
    C)cc(OC)cc3n2    		 ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
    40876
    WGL    		 2 C12 H18 N2 O2 S InChI=1S/C12H18N2O2S/c1-2
    -17-12-13-10(15)8-11(16)1
    4(12)9-6-4-3-5-7-9/h9H,2-
    8H2,1H3;
    NOSDCGFVVOLULR-UHFFFAOYSA-N    		 CCSC1=NC(=O)CC(=O)N1C2CCCCC2; CCSC1=NC(=
    O)CC(=O)N1C1CCCCC1    		 1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione
    40877
    WGM
    ZINC000279562157    		 1 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(CN(C[C@@H]1O)c2c(cccn2)F)C; CC1(CN(C
    C1O)c2c(cccn2)F)C; n1cccc(c1N2CC(O)C(C)(
    C2)C)F; CC1(C)CN(C[CH]1O)c2ncccc2F; CC1(
    C)CN(C[C@@H]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    40878
    WGO    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2+/m0/s1;
    QTWROJFQZPJPGQ-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[CH
    ](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[CH]
    (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)F; CC
    (C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    [C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    (cc2)F    		 N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    40879
    WGP
    ZINC000003634729    		 2 C10 H14 N2 O InChI=1S/C10H14N2O/c1-12(
    2)10(13)8-11-9-6-4-3-5-7-
    9/h3-7,11H,8H2,1-2H3;
    MLCBUWNEWJFXJX-UHFFFAOYSA-N    		 N(CC(N(C)C)=O)c1ccccc1; CN(C)C(=O)CNc1cc
    ccc1    		 N,N-dimethyl-N~2~-phenylglycinamide
    40880
    WGQ
    CHEMBL1531249
    ZINC000018254737    		 1 C11 H10 Cl N3 S InChI=1S/C11H10ClN3S/c1-2
    -6-15-10(13-14-11(15)16)8
    -4-3-5-9(12)7-8/h2-5,7H,1
    ,6H2,(H,14,16);
    WPVJPFLNVCGFQS-UHFFFAOYSA-N    		 Clc1cccc(c1)C2=NNC(=S)N2CC=C; C=CCN1C(=N
    NC1=S)c2cccc(c2)Cl; Clc1cccc(c1)C1=NNC(=
    S)N1CC=C    		 (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
    40881
    WGR
    ZINC000168845608    		 1 C47 H75 N5 O8 InChI=1S/C47H75N5O8/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-20-31-41(5
    4)48-32-25-24-29-39(45(57
    )60-36(2)34-42(55)50-38-2
    8-23-26-33-49-43(38)56)51
    -46(58)47(3)35-59-44(52-4
    7)37-27-21-22-30-40(37)53
    /h20-22,27,30-31,36,38-39
    ,53H,4-19,23-26,28-29,32-
    35H2,1-3H3,(H,48,54)(H,49
    ,56)(H,50,55)(H,51,58)/b3
    1-20-/t36-,38+,39+,47+/m1
    /s1;
    JLBSVDZUWJLOCF-ZLKQSCCRSA-N    		 CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(
    C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3
    ccccc3O)C; CCCCCCCCCCCCCCCCC\C=C/C(=O)NC
    CCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O
    )C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O; O
    =C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C
    (=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1
    )c1ccccc1O; CCCCCCCCCCCCCCCCCC=CC(=O)NCC
    CC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(
    =O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O; CCCCCC
    CCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[
    C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@
    ]2(COC(=N2)c3ccccc3O)C    		 dideoxymycobactin-838;
    (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
    40882
    WGS
    ZINC000082545061    		 1 C11 H15 F N2 O InChI=1S/C11H15FN2O/c12-1
    0-2-1-5-13-11(10)14-8-9-3
    -6-15-7-4-9/h1-2,5,9H,3-4
    ,6-8H2,(H,13,14);
    RDLLIXJKRKAZRZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCC2CCOCC2)F; Fc1cccnc1NCC2CC
    OCC2; N(c1c(F)cccn1)CC2CCOCC2    		 3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine
    40883
    WGT
    CHEMBL1555771
    ZINC000000117483    		 1 C11 H11 N O2 S2 InChI=1S/C11H11NO2S2/c1-2
    -14-11(13)9-7(6-16-10(9)1
    2)8-4-3-5-15-8/h3-6H,2,12
    H2,1H3;
    AKFDBWIUWIWHRK-UHFFFAOYSA-N    		 CCOC(=O)c1c(csc1N)c2cccs2; CCOC(=O)c1c(N
    )scc1c2sccc2; CCOC(=O)c1c(csc1N)c2sccc2    		 ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
    40884
    WGU    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2-/m0/s1;
    QTWROJFQZPJPGQ-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)F; CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
    ; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(F)cc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc
    (F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    cc(cc2)F    		 (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40885
    WGV
    CHEMBL1907130
    ZINC000001240297    		 1 C14 H17 N InChI=1S/C14H17N/c1-3-8-1
    4(9-4-1)10-7-13-15-11-5-2
    -6-12-15/h1,3-4,8-9H,2,5-
    6,11-13H2;
    PJMAQEATSLLDCR-UHFFFAOYSA-N    		 c1ccccc1C#CCN2CCCCC2; c1ccc(cc1)C#CCN2CC
    CCC2; C1CCN(CC1)CC#Cc2ccccc2    		 1-(3-phenylprop-2-yn-1-yl)piperidine
    40886
    WGW    		 1 C12 H9 Cl2 N3 O3 InChI=1S/C12H9Cl2N3O3/c13
    -6-1-2-9(8(14)3-6)16-10(1
    8)4-7-5-11(19)17-12(20)15
    -7/h1-3H,4-5H2,(H,16,18)(
    H,17,19,20);
    XZSIDAGQLQFSBS-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2
    ; Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)
    c1; O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)
    N1    		 N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide
    40887
    WGX
    CHEMBL4282532
    ZINC000015734341    		 2 C25 H30 N4 O4 S InChI=1S/C25H30N4O4S/c1-2
    7-22-15-20(26-34(32,33)19
    -11-10-17-8-4-5-9-18(17)1
    4-19)21(29-12-6-3-7-13-29
    )16-23(22)28(2)25(31)24(2
    7)30/h10-11,14-16,26H,3-9
    ,12-13H2,1-2H3;
    CUHWZFQJNZKBNU-UHFFFAOYSA-N    		 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O
    )(=O)c4ccc5CCCCc5c4)cc12; CN1c2cc(c(cc2N
    (C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(
    c4)CCCC5    		 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
    40888
    WGY
    CHEMBL278395
    ZINC000000381801    		 3 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-2-
    9(12)11-7-3-5-8(6-4-7)15(
    10,13)14/h3-6H,2H2,1H3,(H
    ,11,12)(H2,10,13,14);
    KEFCIQSZJXXOLO-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCC(=O)Nc1
    ccc(cc1)[S](N)(=O)=O; NS(c1ccc(cc1)NC(=O
    )CC)(=O)=O    		 N-(4-sulfamoylphenyl)propanamide
    40889
    WGZ
    CHEMBL1615278
    ZINC000059716256    		 1 C27 H27 F3 N4 O3 S InChI=1S/C27H27F3N4O3S/c1
    -16(19-5-3-4-6-20(19)27(2
    8,29)30)36-23-14-24(38-25
    (23)26(31)35)34-15-32-21-
    8-7-18(13-22(21)34)37-17-
    9-11-33(2)12-10-17/h3-8,1
    3-17H,9-12H2,1-2H3,(H2,31
    ,35)/t16-/m1/s1;
    SWIVJTVGOIXUKC-MRXNPFEDSA-N    		 CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cn
    c4c3cc(cc4)OC5CCN(CC5)C; C[CH](Oc1cc(sc1
    C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccc
    cc5C(F)(F)F; FC(F)(F)c1ccccc1C(Oc5c(sc(n
    4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C;
    C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)
    n3cnc4c3cc(cc4)OC5CCN(CC5)C; C[C@@H](Oc1
    cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23
    )c5ccccc5C(F)(F)F    		 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
    40890
    WH0    		 2 C17 H10 F2 I2 O3 InChI=1S/C17H10F2I2O3/c1-
    2-12-14(13-8(18)3-4-9(19)
    17(13)24-12)15(22)7-5-10(
    20)16(23)11(21)6-7/h3-6,2
    3H,2H2,1H3;
    FBPUWOHFAQANOC-UHFFFAOYSA-N    		 CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3)
    I)O)I; CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)
    c(O)c(I)c3    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone
    40891
    WH1
    ZINC000000859193    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-17(
    12-10-14-9-5-6-11-16-14)1
    5(18)13-7-3-2-4-8-13/h2-9
    ,11H,10,12H2,1H3;
    ODNBJUNZVHSOQB-UHFFFAOYSA-N    		 CN(CCc1ccccn1)C(=O)c2ccccc2; n1c(cccc1)C
    CN(C(=O)c2ccccc2)C    		 N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
    40892
    WH2
    CHEMBL2443262
    DB14881
    ZINC000096940334    		 1 C22 H30 N2 O2 S InChI=1S/C22H30N2O2S/c1-2
    5-18-7-15-27-19(18)16-23-
    13-10-21(20-6-2-5-12-24-2
    0)11-14-26-22(17-21)8-3-4
    -9-22/h2,5-7,12,15,23H,3-
    4,8-11,13-14,16-17H2,1H3/
    t21-/m1/s1;
    DMNOVGJWPASQDL-OAQYLSRUSA-N    		 COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn
    4; COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4c
    cccn4; COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1
    ccccn1; COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c
    4ccccn4; COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)
    C2)c4ccccn4    		 N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
    40893
    WH3
    ZINC000000488125    		 1 C17 H17 N O4 InChI=1S/C17H17NO4/c19-15
    -14-13(16(20)21)12-6-8-17
    (14,22-12)10-18(15)9-7-11
    -4-2-1-3-5-11/h1-6,8,12-1
    4H,7,9-10H2,(H,20,21)/t12
    -,13-,14+,17-/m0/s1;
    MPBLVPMGVIUHFH-ZJOBFFGXSA-N    		 O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1;
    OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)
    C(=O)[C@@H]13)C=C2; c1ccc(cc1)CCN2CC34C=
    CC(O3)C(C4C2=O)C(=O)O; c1ccc(cc1)CCN2C[C
    @]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)
    O; OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C
    (=O)[CH]13)C=C2    		 (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
    40894
    WH4
    ZINC000000331954    		 1 C8 H12 N2 InChI=1S/C8H12N2/c1-7(2)1
    0-8-4-3-5-9-6-8/h3-7,10H,
    1-2H3;
    KJSHRGNATIWUSZ-UHFFFAOYSA-N    		 CC(C)Nc1cccnc1; n1cc(ccc1)NC(C)C N-(propan-2-yl)pyridin-3-amine
    40895
    WH6
    DB08731
    ZINC000016052515    		 2 C23 H17 N O6 InChI=1S/C23H17NO6/c25-20
    (26)12-16(10-14-6-3-5-13-
    4-1-2-7-17(13)14)24-21(27
    )18-9-8-15(23(29)30)11-19
    (18)22(24)28/h1-9,11,16H,
    10,12H2,(H,25,26)(H,29,30
    )/t16-/m1/s1;
    GPOKTQCDBPECSS-MRXNPFEDSA-N    		 c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4
    ccc(cc4C3=O)C(=O)O; OC(=O)C[CH](Cc1cccc2
    ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O; O=C
    (O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3c
    cccc3ccc4; c1ccc2c(c1)cccc2CC(CC(=O)O)N3
    C(=O)c4ccc(cc4C3=O)C(=O)O; OC(=O)C[C@@H]
    (Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(
    O)=O    		 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    40896
    WH7
    ZINC000000576511    		 2 C10 H13 Cl2 N O InChI=1S/C10H13Cl2NO/c1-7
    (14)5-13-6-8-9(11)3-2-4-1
    0(8)12/h2-4,7,13-14H,5-6H
    2,1H3/t7-/m1/s1;
    BNJMFYUVZZATLR-SSDOTTSWSA-N    		 C[C@@H](O)CNCc1c(Cl)cccc1Cl; C[C@@H](CNC
    c1c(cccc1Cl)Cl)O; C[CH](O)CNCc1c(Cl)cccc
    1Cl; CC(CNCc1c(cccc1Cl)Cl)O; c1(c(cccc1C
    l)Cl)CNCC(C)O    		 (2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    40897
    WH9
    CHEMBL4452384    		 2 C19 H18 Cl3 N3 O InChI=1S/C19H18Cl3N3O/c20
    -13-3-1-12(2-4-13)11-24-7
    -5-14(6-8-24)25-18-10-16(
    22)15(21)9-17(18)23-19(25
    )26/h1-4,9-10,14H,5-8,11H
    2,(H,23,26);
    LAGUDYUGRSQDKS-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl
    )Cl)Cl; Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(
    Cl)c(Cl)cc34)cc1; Clc1cc2NC(=O)N(C3CCN(C
    c4ccc(Cl)cc4)CC3)c2cc1Cl    		 5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
    40898
    WHA
    CHEMBL3104289
    ZINC000095920802    		 2 C19 H18 Cl N5 O2 S InChI=1S/C19H18ClN5O2S/c2
    0-13-7-11-9-27-8-10-3-1-4
    -12(15(10)11)16(13)17-23-
    18(22)25-19(24-17)28-6-2-
    5-14(21)26/h1,3-4,7H,2,5-
    6,8-9H2,(H2,21,26)(H2,22,
    23,24,25);
    VIGHQZSTZWNWFA-UHFFFAOYSA-N    		 O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)
    COC4)N; c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(
    nc(n4)SCCCC(=O)N)N; NC(=O)CCCSc1nc(N)nc(
    n1)c2c(Cl)cc3COCc4cccc2c34    		 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
    40899
    WHB    		 1 C12 H13 N O3 S InChI=1S/C12H13NO3S/c14-1
    0(3-7-1-2-17-6-7)13-5-8-4
    -9(8)11(13)12(15)16/h1-2,
    6,8-9,11H,3-5H2,(H,15,16)
    /t8-,9+,11-/m1/s1;
    IEIVODVUCQZQDX-WCABBAIRSA-N    		 c1cscc1CC(=O)N2CC3CC3C2C(=O)O; OC(=O)[CH
    ]1[CH]2C[CH]2CN1C(=O)Cc3cscc3; OC(=O)[C@
    @H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3; O=C
    (Cc1ccsc1)N1CC2CC2C1C(=O)O; c1cscc1CC(=O
    )N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O    		 (1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
    40900
    WHC    		 8 C3 H3 N3 O2 InChI=1S/C3H3N3O2/c7-2-4-
    1-5-3(8)6-2/h1H,(H2,4,5,6
    ,7,8);
    GEWRKGDRYZIFNP-UHFFFAOYSA-N    		 C1=NC(=O)NC(=O)N1; O=C1NC=NC(=O)N1 1~{H}-1,3,5-triazine-2,4-dione;
    5-azauracil
    40901
    WHD
    ZINC000000812223    		 2 C15 H13 F N2 InChI=1S/C15H13FN2/c16-15
    -7-5-14(6-8-15)11-18-10-1
    3-3-1-12(9-17)2-4-13/h1-8
    ,18H,10-11H2;
    DLXXWXOFLPDGAD-UHFFFAOYSA-N    		 c1cc(ccc1CNCc2ccc(cc2)F)C#N; Fc1ccc(CNCc
    2ccc(cc2)C#N)cc1; N#Cc2ccc(CNCc1ccc(cc1)
    F)cc2    		 4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
    40902
    WHF
    CHEMBL1650287
    ZINC000066104201    		 4 C9 H9 N3 O S2 InChI=1S/C9H9N3OS2/c10-9-
    12-11-8(15-9)4-3-6(13)7-2
    -1-5-14-7/h1-2,5H,3-4H2,(
    H2,10,12);
    ODSWRTIXISBLTP-UHFFFAOYSA-N    		 O=C(c1sccc1)CCc2nnc(s2)N; c1cc(sc1)C(=O)
    CCc2nnc(s2)N; Nc1sc(CCC(=O)c2sccc2)nn1    		 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
    40903
    WHG
    ZINC000019362177    		 1 C8 H13 N3 O InChI=1S/C8H13N3O/c1-6-12
    -10-8(1)7-11-4-2-9-3-5-11
    /h1,6,9H,2-5,7H2;
    VJMTXOUUYNPWLF-UHFFFAOYSA-N    		 N2CCN(Cc1ccon1)CC2; C1CN(CCN1)Cc2ccon2;
    c1conc1CN2CCNCC2    		 1-[(1,2-oxazol-3-yl)methyl]piperazine
    40904
    WHH
    CHEMBL3359091    		 2 C26 H22 F N3 O6 InChI=1S/C26H22FN3O6/c1-3
    5-18-4-2-3-16(13-18)14-28
    -25(32)23-29-20-10-9-19(2
    7)22(21(20)24(31)30-23)36
    -12-11-15-5-7-17(8-6-15)2
    6(33)34/h2-10,13H,11-12,1
    4H2,1H3,(H,28,32)(H,33,34
    )(H,29,30,31);
    YNHGVYGMFAREOF-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2
    )OCCc4ccc(cc4)C(=O)O)F; O=C(O)c1ccc(cc1)
    CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(
    =O)c34; COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OC
    Cc4ccc(cc4)C(O)=O)c3C(=O)N2)c1    		 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
    40905
    WHI    		 1 C12 H11 Cl N2 O S2 InChI=1S/C12H11ClN2OS2/c1
    3-9-3-1-8(2-4-9)6-18-7-10
    -5-11(16)15-12(17)14-10/h
    1-5H,6-7H2,(H2,14,15,16,1
    7);
    CGTVYNNKSPPIRD-UHFFFAOYSA-N    		 S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1; c1cc(c
    cc1CSCC2=CC(=O)NC(=S)N2)Cl; Clc1ccc(CSCC
    2=CC(=O)NC(=S)N2)cc1    		 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    40906
    WHJ
    CHEMBL1094785
    DB15784
    ZINC000034853956    		 2 C21 H24 N2 O4 InChI=1S/C21H24N2O4/c1-13
    (11-14-3-5-15(27-2)6-4-14
    )22-12-19(25)16-7-9-18(24
    )21-17(16)8-10-20(26)23-2
    1/h3-10,13,19,22,24-25H,1
    1-12H2,1-2H3,(H,23,26)/t1
    3-,19+/m1/s1;
    IHOXNOQMRZISPV-YJYMSZOUSA-N    		 COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC
    (=O)C=Cc23)cc1; CC(Cc1ccc(cc1)OC)NCC(c2c
    cc(c3c2C=CC(=O)N3)O)O; C[C@H](Cc1ccc(cc1
    )OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O; C
    Oc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)
    C=Cc23)cc1    		 CARMOTEROL
    40907
    WHL
    ZINC000000075340    		 17 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-7(
    13)11-9-3-5-10(6-4-9)12-8
    (2)14/h3-6H,1-2H3,(H,11,1
    3)(H,12,14);
    KVEDKKLZCJBVNP-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)C; CC(=O)Nc1ccc(N
    C(C)=O)cc1; O=C(C)Nc1ccc(cc1)NC(C)=O    		 N,N'-(1,4-phenylene)diacetamide
    40908
    WHM
    ZINC000071965017    		 2 C10 H12 F N O2 S InChI=1S/C10H12FNO2S/c11-
    10-4-1-3-9(7-10)8-12-5-2-
    6-15(12,13)14/h1,3-4,7H,2
    ,5-6,8H2;
    RVDJKNWVTKGWCE-UHFFFAOYSA-N    		 c2(CN1CCCS1(=O)=O)cccc(c2)F; c1cc(cc(c1)
    F)CN2CCCS2(=O)=O; Fc1cccc(CN2CCC[S]2(=O)
    =O)c1    		 2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
    40909
    WHN    		 1 C17 H14 O3 InChI=1S/C17H14O3/c18-14-
    10-15(20-17(19)11-14)9-8-
    13-6-3-5-12-4-1-2-7-16(12
    )13/h1-7,10-11,18H,8-9H2;
    UGHZLTCNBUVNBE-UHFFFAOYSA-N    		 OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1; c1cc
    c2c(c1)cccc2CCC3=CC(=CC(=O)O3)O; OC1=CC(
    =O)OC(=C1)CCc2cccc3ccccc23    		 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one
    40910
    WHO    		 1 C14 H13 F3 N6 O2 S InChI=1S/C14H13F3N6O2S/c1
    -3-26-6-10-20-21-11-8(4-5
    -9(23(10)11)14(15,16)17)1
    2(24)18-13-22-19-7(2)25-1
    3/h4-5H,3,6H2,1-2H3,(H,18
    ,22,24);
    HCPJQSRDQCYJQJ-UHFFFAOYSA-N    		 CCSCc1nnc2n1c(ccc2C(=O)Nc3nnc(o3)C)C(F)(
    F)F; CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)
    C(F)(F)F    		 3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    40911
    WHP
    ZINC000048903099    		 1 C9 H12 Cl N O2 S InChI=1S/C9H12ClNO2S/c1-7
    (11-14(2,12)13)8-5-3-4-6-
    9(8)10/h3-7,11H,1-2H3/t7-
    /m1/s1;
    HMJIOKFBRSKMHO-SSDOTTSWSA-N    		 C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl; C[C@H]
    (c1ccccc1Cl)NS(=O)(=O)C; c1cccc(Cl)c1C(N
    S(=O)(C)=O)C; CC(c1ccccc1Cl)NS(=O)(=O)C;
    C[CH](N[S](C)(=O)=O)c1ccccc1Cl    		 N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
    40912
    WHQ    		 1 C21 H18 Cl F N4 O2 S InChI=1S/C21H18ClFN4O2S/c
    1-24-21(28)19-8-14(11-30-
    19)27-18-7-13(10-29-2)17(
    6-12(18)9-25-27)26-20-15(
    22)4-3-5-16(20)23/h3-9,11
    ,26H,10H2,1-2H3,(H,24,28);
    XALTXWZZGJPUEJ-UHFFFAOYSA-N    		 CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)
    c(COC)cc23; CNC(=O)c1cc(cs1)n2c3cc(c(cc3
    cn2)Nc4c(cccc4Cl)F)COC; Fc1cccc(Cl)c1Nc1
    cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC    		 (4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
    40913
    WHR    		 1 C18 H13 Cl2 N O2 InChI=1S/C18H13Cl2NO2/c1-
    10-17(18(22)23)14(8-11-4-
    2-3-5-15(11)20)13-9-12(19
    )6-7-16(13)21-10/h2-7,9H,
    8H2,1H3,(H,22,23);
    YPDFGCUONULOEN-UHFFFAOYSA-N    		 Cc1c(c(c2cc(ccc2n1)Cl)Cc3ccccc3Cl)C(=O)O
    ; Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O
    ; Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O    		 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
    40914
    WHS
    ZINC000021013646    		 1 C9 H14 N2 O S InChI=1S/C9H14N2OS/c1-7-6
    -13-9(11-7)10-5-8-3-2-4-1
    2-8/h6,8H,2-5H2,1H3,(H,10
    ,11)/t8-/m1/s1;
    VWLMRMKWLYRBMA-MRVPVSSYSA-N    		 n1c(C)csc1NCC2CCCO2; Cc1csc(n1)NC[C@H]2C
    CCO2; Cc1csc(NC[CH]2CCCO2)n1; Cc1csc(n1)
    NCC2CCCO2; Cc1csc(NC[C@H]2CCCO2)n1    		 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
    40915
    WHU
    CHEMBL2180972
    ZINC000095574040    		 2 C18 H11 Br Cl2 F N5 O2 InChI=1S/C18H11BrCl2FN5O2
    /c19-12-2-1-9(7-25-17(28)
    14-16(21)27-18(24)26-14)1
    3(22)15(12)29-11-4-8(6-23
    )3-10(20)5-11/h1-5H,7H2,(
    H,25,28)(H3,24,26,27);
    IZRLYEGHBQTAFO-UHFFFAOYSA-N    		 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc
    3cc(cc(c3)Cl)C#N)Br; Nc1[nH]c(c(Cl)n1)C(
    =O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F;
    O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#
    N)cc(Cl)c2)c3F    		 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide
    40916
    WHV
    ZINC000040518779    		 1 C8 H14 N2 S InChI=1S/C8H14N2S/c1-5(9-
    4)8-6(2)10-7(3)11-8/h5,9H
    ,1-4H3/t5-/m0/s1;
    YVLIGMQLZXNHQN-YFKPBYRVSA-N    		 Cc1c(sc(n1)C)[C@@H](C)NC; n1c(C)c(C(NC)C
    )sc1C; Cc1c(sc(n1)C)C(C)NC; CN[CH](C)c1s
    c(C)nc1C; CN[C@@H](C)c1sc(C)nc1C    		 (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
    40917
    WHW
    CHEMBL3120607
    ZINC000013512454    		 2 C18 H28 O3 InChI=1S/C18H28O3/c1-2-3-
    7-11-16-15(13-14-17(16)19
    )10-8-5-4-6-9-12-18(20)21
    /h3,7,13-16H,2,4-6,8-12H2
    ,1H3,(H,20,21)/b7-3-/t15-
    ,16+/m0/s1;
    PMTMAFAPLCGXGK-TTXFDSJOSA-N    		 CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O; C
    C\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1
    =O; CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCC
    C(=O)O; CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O;
    O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC    		 9S,13R-12-OXOPHYTODIENOIC ACID
    40918
    WHX
    CHEMBL333552
    ZINC000001841184    		 2 C5 H13 N O InChI=1S/C5H13NO/c6-4-2-1
    -3-5-7/h7H,1-6H2;
    LQGKDMHENBFVRC-UHFFFAOYSA-N    		 C(CCN)CCO; NCCCCCO 5-aminopentan-1-ol
    40919
    WHY
    ZINC000000346211    		 2 C10 H12 N2 InChI=1S/C10H12N2/c1-12(2
    )8-10-5-3-9(7-11)4-6-10/h
    3-6H,8H2,1-2H3;
    QCSOEUMGZOKXPJ-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)C#N; N#Cc1ccc(CN(C)C)cc1 4-[(dimethylamino)methyl]benzonitrile
    40920
    WHZ    		 1 C14 H15 Cl2 N O3 InChI=1S/C14H15Cl2NO3/c15
    -10-6-5-8(7-11(10)16)13(1
    8)17-12-4-2-1-3-9(12)14(1
    9)20/h5-7,9,12H,1-4H2,(H,
    17,18)(H,19,20)/t9-,12+/m
    1/s1;
    UNBOSHDTTWSTJX-SKDRFNHKSA-N    		 OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)
    c2; c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl
    ; OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl
    )c(Cl)c2; O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c
    (Cl)c1; c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2
    C(=O)O)Cl)Cl    		 (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
    40921
    WI0    		 1 C20 H21 F3 N4 O4 InChI=1S/C20H21F3N4O4/c1-
    5-31-9-8-27-18(30)14-10(2
    )12(6-7-13(14)24-19(27)20
    (21,22)23)16(28)15-11(3)2
    5-26(4)17(15)29/h6-7,29H,
    5,8-9H2,1-4H3;
    YTKGFNXRPGYQGU-UHFFFAOYSA-N    		 CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=
    O)c3c(C)nn(C)c3O; CCOCCN1C(=O)c2c(c(ccc2
    N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
    40922
    WI2
    CHEMBL1236707
    ZINC000058650189    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-24
    -13-4-2-3-12(9-13)14-10-1
    9-15(18)16(20-14)21-7-5-1
    1(6-8-21)17(22)23/h2-4,9-
    11H,5-8H2,1H3,(H2,18,19)(
    H,22,23);
    DXJSLXVHZRWEMR-UHFFFAOYSA-N    		 O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3;
    COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)
    =O; COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=
    O)O)N    		 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
    40923
    WI4
    CHEMBL1520731
    ZINC000000089647    		 4 C13 H10 Cl N5 InChI=1S/C13H10ClN5/c14-1
    0-5-1-2-6-11(10)17-12-15-
    9-16-13(18-12)19-7-3-4-8-
    19/h1-9H,(H,15,16,17,18);
    OQHYTNFJMHVUCY-UHFFFAOYSA-N    		 Clc1ccccc1Nc2ncnc(n2)n3cccc3; c1ccc(c(c1
    )Nc2ncnc(n2)n3cccc3)Cl    		 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
    40924
    WI5
    CHEMBL188
    DB13950
    ZINC000025783468    		 2 C27 H26 N2 O3 InChI=1S/C27H26N2O3/c1-18
    -25(27(30)22-9-4-7-19-6-2
    -3-8-21(19)22)23-10-5-11-
    24-26(23)29(18)20(17-32-2
    4)16-28-12-14-31-15-13-28
    /h2-11,20H,12-17H2,1H3/t2
    0-/m1/s1;
    HQVHOQAKMCMIIM-HXUWFJFHSA-N    		 Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5c
    ccc6c5cccc6; c2ccc1cccc(c1c2)C(=O)c3c(C)
    n5C(COc4cccc3c45)CN6CCOCC6; Cc1c(c2cccc3
    c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5c
    ccc6; Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cc
    cc5ccccc45)CN6CCOCC6; Cc1n2[C@@H](COc3cc
    cc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6    		 {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
    40925
    WI6    		 2 C21 H31 N7 O14 P2 InChI=1S/C21H31N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-2,7-11,13-
    16,20-21,29-32H,3-6H2,(H2
    ,23,33)(H,34,35)(H,36,37)
    (H2,22,24,25)/t9-,10+,11?
    ,13+,14?,15+,16?,20+,21?/
    m0/s1;
    GFDCQHGWOHYWLP-XQYAFYQJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@
    H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C
    5)C(=O)N)O)O)O)O)N; NC(=O)[CH]1CN(CC=C1)
    [CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC
    (C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O;
    NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc
    5c(N)ncnc45)[C@@H](O)[C@H]2O    		 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide;
    [[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    40926
    WI8    		 1 C18 H16 Br N3 O4 InChI=1S/C18H16BrN3O4/c19
    -10-6-7-13(17-21-15(22-26
    -17)9-4-5-9)14(8-10)20-16
    (23)11-2-1-3-12(11)18(24)
    25/h6-9H,1-5H2,(H,20,23)(
    H,24,25);
    DVAOUWNHGPPGMZ-UHFFFAOYSA-N    		 c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc
    (no3)C4CC4; O=C(O)C=1CCCC=1C(=O)Nc1cc(Br
    )ccc1c1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=
    O)Nc2cc(Br)ccc2c3onc(n3)C4CC4    		 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    40927
    WI9    		 1 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-14
    -11-16(22(29)20-18(27)9-6
    -10-19(20)28)12-17-21(14)
    25(2)24(31)26(23(17)30)13
    -15-7-4-3-5-8-15/h3-5,7-8
    ,11-12,27H,6,9-10,13H2,1-
    2H3;
    CACPGXABOZPVTI-UHFFFAOYSA-N    		 Cc1cc(cc2c1N(C(=O)N(C2=O)Cc3ccccc3)C)C(=
    O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C(
    =O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O    		 1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
    40928
    WIA    		 0 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(10)5(9)4(8)3(2-13)12-7
    /h3-10,13H,2H2,1H3/t3-,4+
    ,5+,6-,7-/m1/s1;
    XDEBRRDIMCXBPG-VOQCIKJUSA-N    		 COC1C(C(C(C(O1)CS)O)O)O; CO[C@H]1[C@@H](
    [C@H]([C@H]([C@H](O1)CS)O)O)O; CO[CH]1O[
    CH](CS)[CH](O)[CH](O)[CH]1O; C1(OC)C(O)C
    (O)C(O)C(O1)CS; CO[C@@H]1O[C@H](CS)[C@H]
    (O)[C@H](O)[C@H]1O    		 methyl 6-thio-beta-D-galactopyranoside;
    methyl 6-thio-beta-D-galactoside;
    methyl 6-thio-D-galactoside;
    methyl 6-thio-galactoside
    40929
    WIB
    CHEMBL5178104
    ZINC000027475012    		 1 C13 H15 Br Cl2 N2 O4 S InChI=1S/C13H15BrCl2N2O4S
    /c14-13(15,16)23(21,22)10
    -6-7-11(12(8-10)18(19)20)
    17-9-4-2-1-3-5-9/h6-9,17H
    ,1-5H2;
    REBZZEDLLSTDTN-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[
    O-])NC2CCCCC2; [O-][N+](=O)c1cc(ccc1NC2C
    CCCC2)[S](=O)(=O)C(Cl)(Cl)Br; BrC(Cl)(Cl
    )S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-]
    )=O    		 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
    40930
    WIC    		 1 C19 H21 Cl O4 InChI=1S/C19H21ClO4/c1-14
    -5-9-17(10-6-14)24-18(19(
    21)22)4-2-3-13-23-16-11-7
    -15(20)8-12-16/h5-12,18H,
    2-4,13H2,1H3,(H,21,22)/t1
    8-/m0/s1;
    LXVRBJBNRAMCCD-SFHVURJKSA-N    		 Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc
    1; Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O)
    O; Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)
    =O)cc1; Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc
    2)Cl)C(=O)O; Clc1ccc(OCCCCC(Oc2ccc(C)cc2
    )C(=O)O)cc1    		 (2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
    40931
    WID    		 1 C20 H19 F N6 O2 InChI=1S/C20H19FN6O2/c21-
    17-9-14(18-5-7-24-25-18)1
    0-23-20(17)29-16-3-1-13(2
    -4-16)19-6-8-27(26-19)11-
    15(22)12-28/h1-10,15,28H,
    11-12,22H2,(H,24,25)/t15-
    /m0/s1;
    NQHGXSVGARINPB-HNNXBMFYSA-N    		 c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(c
    n3)c4ccn[nH]4)F; N[C@H](CO)Cn1ccc(n1)c2c
    cc(Oc3ncc(cc3F)c4[nH]ncc4)cc2; c1cc(ccc1
    c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)
    F; N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)
    c4[nH]ncc4)cc2    		 (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol
    40932
    WIF    		 1 C12 H10 Cl2 N2 O3 S2 InChI=1S/C12H10Cl2N2O3S2/
    c1-6-4-10(8(14)5-7(6)13)2
    1(18,19)16-9-2-3-20-11(9)
    12(15)17/h2-5,16H,1H3,(H2
    ,15,17);
    KLOZYXVSLAOLHV-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N
    ; O=S(=O)(Nc1ccsc1C(N)=O)c1cc(C)c(Cl)cc1
    Cl; Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2
    C(N)=O    		 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide
    40933
    WIH
    CHEMBL43186
    ZINC000012360023    		 3 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-7-
    4-2-6(3-5-7)8-9-11-12-10-
    8/h2-5H,1H3,(H,9,10,11,12
    );
    KZGGHPBTKGLWQL-UHFFFAOYSA-N    		 COc1ccc(cc1)c2[nH]nnn2; COc1ccc(cc1)c1nn
    n[NH]1    		 5-(4-methoxyphenyl)-1H-tetrazole
    40934
    WII    		 16 C21 H25 N3 O4 S InChI=1S/C21H25N3O4S/c1-2
    1(2,3)20-22-16(24-28-20)1
    5-13-7-4-5-10-14(13)29-18
    (15)23-17(25)11-8-6-9-12(
    11)19(26)27/h4-10H2,1-3H3
    ,(H,23,25)(H,26,27);
    ZXVOGITXGGTCJD-UHFFFAOYSA-N    		 CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C
    (CCC4)C(O)=O; CC(C)(C)c1nc(no1)c2c3c(sc2
    NC(=O)C4=C(CCC4)C(=O)O)CCCC3; O=C(O)C=1C
    CCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)
    C    		 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    40935
    WIJ
    CHEMBL4467914    		 2 C16 H11 N3 O4 S InChI=1S/C16H11N3O4S/c17-
    15(20)11-3-1-2-4-12(11)18
    -16(21)14-8-9-7-10(19(22)
    23)5-6-13(9)24-14/h1-8H,(
    H2,17,20)(H,18,21);
    BTTXJIMSRRTAQM-UHFFFAOYSA-N    		 NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+](
    [O-])=O; NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc
    2s1)[N+]([O-])=O; c1ccc(c(c1)C(=O)N)NC(=
    O)c2cc3cc(ccc3s2)[N+](=O)[O-]    		 N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
    40936
    WIK
    CHEMBL1908064
    ZINC000002570854    		 2 C14 H12 N4 InChI=1S/C14H12N4/c1-10-6
    -8-11(9-7-10)12-4-2-3-5-1
    3(12)14-15-17-18-16-14/h2
    -9H,1H3,(H,15,16,17,18);
    VWOJMXKARYCRCC-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccccc2c3[nH]nnn3; Cc1ccc(cc
    1)c1ccccc1c1nnn[NH]1    		 (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
    40937
    WIL    		 1 C19 H16 O4 InChI=1S/C19H16O4/c1-22-1
    4-5-3-4-13(10-14)18-16(19
    (20)21)9-7-12-6-8-15(23-2
    )11-17(12)18/h3-11H,1-2H3
    ,(H,20,21);
    JDSWYBFVGFQACV-UHFFFAOYSA-N    		 COc1cccc(c1)c2c(ccc3c2cc(cc3)OC)C(=O)O;
    COc1cc(ccc1)c1c2cc(OC)ccc2ccc1C(=O)O; CO
    c1cccc(c1)c2c(ccc3ccc(OC)cc23)C(O)=O    		 (1M)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid
    40938
    WIN
    CHEMBL509895
    ZINC000030726685    		 0 C28 H36 O11 InChI=1S/C28H36O11/c1-11(
    2)12(3)7-17(30)39-20-22-2
    7-10-37-28(22,25(35)36-6)
    23(33)19(32)21(27)26(5)9-
    15(29)18(31)13(4)14(26)8-
    16(27)38-24(20)34/h7,11,1
    4,16,19-23,31-33H,8-10H2,
    1-6H3/b12-7+/t14-,16+,19+
    ,20+,21+,22+,23-,26-,27+,
    28-/m0/s1;
    IRQXZTBHNKVIRL-GOTQHHPNSA-N    		 COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=
    O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH
    ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C
    C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C
    (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C
    @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)
    C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O
    )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C
    (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O
    )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC
    1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@
    H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O
    3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)
    C)O    		 methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;
    Bruceantin;
    Picras-3-en-21-oic acid;
    (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
    40939
    WIO    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)10-18(28-23(32)36-13
    -24(3,4)37-17-7-5-6-16(25
    )12-17)21(30)27-19(22(31)
    38(33,34)35)11-15-8-9-26-
    20(15)29/h5-7,12,14-15,18
    -19,22,31H,8-11,13H2,1-4H
    3,(H,26,29)(H,27,30)(H,28
    ,32)(H,33,34,35)/t15-,18-
    ,19-,22+/m0/s1;
    PKFJNVLUPJZVQH-SXTKRDDTSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2c
    ccc(c2)F; CC(C)C[CH](NC(=O)OCC(C)(C)Oc1c
    ccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(
    C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)
    OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O
    )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    c(c2)F    		 (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40940
    WIP    		 2 C21 H16 O6 InChI=1S/C21H16O6/c22-17-
    9-15(8-16(10-17)20(23)24)
    14-6-7-18(21(25)26)19(11-
    14)27-12-13-4-2-1-3-5-13/
    h1-11,22H,12H2,(H,23,24)(
    H,25,26);
    FJNFFUWJFGQZFB-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3cc
    ccc3)c2; O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccc
    cc2)c(cc1)C(=O)O; c1ccc(cc1)COc2cc(ccc2C
    (=O)O)c3cc(cc(c3)O)C(=O)O    		 (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
    40941
    WIQ    		 5 C26 H30 Cl N7 O3 InChI=1S/C26H30ClN7O3/c1-
    4-23(35)32-12-17(10-18(32
    )13-37-3)34-26(29-2)24(25
    (28)36)20(31-34)8-5-15-9-
    21-22(11-19(15)27)33(14-3
    0-21)16-6-7-16/h9,11,14,1
    6-18,29H,4,6-7,10,12-13H2
    ,1-3H3,(H2,28,36)/t17-,18
    +/m0/s1;
    ZYRPDGRQBLKEPY-ZWKOTPCHSA-N    		 CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(
    cc3Cl)n(cn4)C5CC5)C(=O)N)NC; CCC(=O)N1C[
    C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)
    c4cc3Cl)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C
    [C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(
    cn4)C5CC5)C(=O)N)NC; CCC(=O)N1CC(CC1COC)
    n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(
    N)=O; CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc
    3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC    		 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
    40942
    WIR
    ZINC000169702570    		 2 C22 H26 N8 O InChI=1S/C22H26N8O/c1-22(
    2,3)16-10-17(29-30(16)4)2
    4-19-14-11-23-28-20(14)27
    -21(26-19)25-18-13-8-6-5-
    7-12(13)9-15(18)31/h5-8,1
    0-11,15,18,31H,9H2,1-4H3,
    (H3,23,24,25,26,27,28,29)
    /t15-,18+/m0/s1;
    OTFLFRAEUDDJKT-MAUKXSAKSA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4
    c5ccccc5CC4O; Cn1nc(Nc2nc(N[C@H]3[C@@H](
    O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C; C
    C(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@
    @H]4c5ccccc5C[C@@H]4O; Cn1nc(Nc2nc(N[CH]
    3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(
    C)C; CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc1
    2)NC1c2ccccc2CC1O    		 (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
    40943
    WIU
    ZINC000169702579    		 8 C24 H32 N10 O2 InChI=1S/C24H32N10O2/c1-2
    4(2,3)18-12-19(33-34(18)4
    )29-20-16-13-27-32-21(16)
    31-22(30-20)28-17(15-8-6-
    5-7-9-15)14-36-23(35)26-1
    1-10-25/h5-9,12-13,17H,10
    -11,14,25H2,1-4H3,(H,26,3
    5)(H3,27,28,29,30,31,32,3
    3)/t17-/m0/s1;
    RUTNTFGYZLRUQX-KRWDZBQOSA-N    		 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(
    COC(=O)NCCN)c1ccccc1; CC(C)(C)c1cc(nn1C)
    Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4cccc
    c4; CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2
    )N[C@@H](COC(=O)NCCN)c4ccccc4; Cn1nc(Nc2
    nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc
    24)cc1C(C)(C)C; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)
    C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
    40944
    WIV    		 1 C21 H22 N6 O InChI=1S/C21H22N6O/c1-12(
    2)27-20-17(10-22-27)16(9-
    19(24-20)13-4-5-13)21(28)
    23-15-6-7-18-14(8-15)11-2
    6(3)25-18/h6-13H,4-5H2,1-
    3H3,(H,23,28);
    OYSDMQAUXHHEFN-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn(n5)C; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4nn(C)cc4c3)C5CC5    		 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    40945
    WIX    		 2 C23 H34 Cl N3 O9 S InChI=1S/C23H34ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,11,13-14,17-1
    8,21,30,32H,7-10,12H2,1-3
    H3,(H,25,28)(H,26,29)(H,2
    7,31)(H,33,34,35)/t14-,17
    -,18-,21-,23-/m0/s1;
    HSKHDUVNVQYLID-GRIKLCOCSA-N    		 Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(c2cccc(c2)Cl)O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=
    O)O)NC(=O)OC[C@@](C)(c2cccc(c2)Cl)O; CC(
    C)C[CH](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@H](NC(=O)OC[C@](C)(O)c1cccc
    (Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@
    H](O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40946
    WIY
    CHEMBL4438811
    ZINC000004290166    		 3 C4 H7 F3 O InChI=1S/C4H7F3O/c5-4(6,7
    )2-1-3-8/h8H,1-3H2;
    VKRFUGHXKNNIJO-UHFFFAOYSA-N    		 C(CC(F)(F)F)CO; FC(F)(F)CCCO; OCCCC(F)(F
    )F    		 4,4,4-trifluorobutan-1-ol
    40947
    WJ0    		 2 C23 H32 Cl N3 O9 S InChI=1S/C23H32ClN3O9S/c1
    -13(2)9-17(27-22(31)36-12
    -23(3,32)15-5-4-6-16(24)1
    1-15)20(29)26-18(21(30)37
    (33,34)35)10-14-7-8-25-19
    (14)28/h4-6,8,11,13-14,17
    -18,21,30,32H,7,9-10,12H2
    ,1-3H3,(H,26,29)(H,27,31)
    (H,33,34,35)/t14-,17-,18-
    ,21+,23+/m0/s1;
    ZBIMUYMJHGTCAY-BNVIUNNUSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCC(C)(c2cccc(c2)Cl)O; CC(C)C[C
    H](NC(=O)OC[C](C)(O)c1cccc(Cl)c1)C(=O)N[
    CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@@](C)(O)c1cccc(Cl
    )c1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](
    O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC(
    C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O
    )(=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CC=NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C
    @](C)(c2cccc(c2)Cl)O    		 (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
    40948
    WJ1
    ZINC000001594385    		 2 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    0/s1;
    LIDRHDRWTSPELB-QMMMGPOBSA-N    		 c1ccc(cc1)CC(C(=O)O)Cl; c1ccc(cc1)C[C@@H
    ](C(=O)O)Cl; OC(=O)[CH](Cl)Cc1ccccc1; OC
    (=O)[C@@H](Cl)Cc1ccccc1    		 (S)-2-chloro-3-phenylpropanoic acid
    40949
    WJ2
    ZINC000002507433    		 1 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6H2,(H,11,12)/t8-/m
    1/s1;
    LIDRHDRWTSPELB-MRVPVSSYSA-N    		 ClC(C(=O)O)Cc1ccccc1; c1ccc(cc1)CC(C(=O)
    O)Cl; c1ccc(cc1)C[C@H](C(=O)O)Cl; OC(=O)
    [CH](Cl)Cc1ccccc1; OC(=O)[C@H](Cl)Cc1ccc
    cc1    		 (2R)-2-chloro-3-phenylpropanoic acid
    40950
    WJ3
    ZINC000075245321    		 1 C9 H4 Cl2 F6 O2 InChI=1S/C9H4Cl2F6O2/c10-
    4-1-3(2-5(11)6(4)18)7(19,
    8(12,13)14)9(15,16)17/h1-
    2,18-19H;
    GNDUHMGWXSDQOT-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F;
    c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F
    )O; Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(
    F)F    		 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
    40951
    WJ4
    ZINC000020223865    		 1 C7 H10 Cl N3 O S InChI=1S/C7H10ClN3OS/c8-7
    -6(9-10-13-7)5-11-1-3-12-
    4-2-11/h1-5H2;
    PTFMLOCDFPJQDW-UHFFFAOYSA-N    		 C1COCCN1Cc2c(snn2)Cl; n1c(c(Cl)sn1)CN2CC
    OCC2; Clc1snnc1CN2CCOCC2    		 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine
    40952
    WJ5    		 2 C21 H23 Cl2 N3 O3 S InChI=1S/C21H23Cl2N3O3S/c
    1-14-2-6-19(7-3-14)30(28,
    29)26-12-16-10-25(11-17(1
    6)13-26)21(27)24-9-15-4-5
    -18(22)8-20(15)23/h2-8,16
    -17H,9-13H2,1H3,(H,24,27)
    /t16-,17+;
    SCQXAOYLXUOAEA-CALCHBBNSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C
    2)C(=O)NCc4ccc(Cl)cc4Cl; Cc1ccc(cc1)S(=O
    )(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(
    cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H
    ]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl; C
    c1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NC
    c4ccc(cc4Cl)Cl    		 (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;
    1''-3'gc(etheno)ADPR
    40953
    WJ6    		 2 C44 H51 N13 O7 InChI=1S/C44H51N13O7/c1-6
    -56-33(19-25(3)51-56)41(6
    0)49-43-48-32-24-30(40(46
    )59)38-29(21-27(5)64-38)3
    6(32)54(43)12-8-9-13-55-3
    7-31(47-44(55)50-42(61)34
    -20-26(4)52-57(34)7-2)22-
    28(39(45)58)23-35(37)63-1
    6-10-11-53-14-17-62-18-15
    -53/h8-9,19-24H,6-7,10-18
    H2,1-5H3,(H2,45,58)(H2,46
    ,59)(H,47,50,61)(H,48,49,
    60)/b9-8+;
    FFHNIZGXZIQOQX-CMDGGOBGSA-N    		 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C
    (=O)N)C)OCCCN8CCOCC8)C(=O)N; CCn1c(cc(n1
    )C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc(
    oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)O
    CCCN8CCOCC8)C(=O)N; CCn1nc(C)cc1C(=O)Nc2
    nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O
    )c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57
    )C(N)=O; CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC
    CCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)n
    n6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O;
    Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(
    C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)n
    c2cc(cc(OCCCN3CCOCC3)c21)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
    40954
    WJ7
    CHEMBL4965702
    ZINC000019422048    		 4 C9 H9 Br F N O InChI=1S/C9H9BrFNO/c1-12(
    2)9(13)7-4-3-6(11)5-8(7)1
    0/h3-5H,1-2H3;
    CGUIJOTZYHWBSQ-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1Br)F; c1cc(cc(Br)c1C(
    N(C)C)=O)F; CN(C)C(=O)c1ccc(F)cc1Br    		 2-bromo-4-fluoro-N,N-dimethylbenzamide
    40955
    WJ8    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-7
    -9-6-10(18)17-12(14-9)15-
    11(16-17)8-4-2-1-3-5-8/h1
    -6H,7H2,(H,14,15,16);
    WZIPDUUXDBOGQV-UHFFFAOYSA-N    		 ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3; c1ccc(c
    c1)c2nc3n(n2)C(=O)C=C(N3)CCl; O=C1C=C(Nc
    2nc(nn12)c1ccccc1)CCl    		 (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    40956
    WJ9    		 3 C26 H34 F3 N5 O3 InChI=1S/C26H34F3N5O3/c1-
    17-3-4-21(31-25(36)34-6-5
    -19(15-34)14-26(27,28)29)
    13-22(17)20-11-23(30-18(2
    )16-35)32-24(12-20)33-7-9
    -37-10-8-33/h3-4,11-13,18
    -19,35H,5-10,14-16H2,1-2H
    3,(H,30,32)(H,31,36)/t18-
    ,19+/m1/s1;
    GZMYLSJUNSCMTD-MOPGFXCFSA-N    		 Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)C
    O)NC(=O)N4CC[C@H](C4)CC(F)(F)F; C[C@H](C
    O)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C
    @H](C4)CC(F)(F)F)ccc3C; C[CH](CO)Nc1cc(c
    c(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(
    F)(F)F)ccc3C; Cc1ccc(cc1c2cc(nc(c2)N3CCO
    CC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F    		 (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
    40957
    WJA
    ZINC000020257832    		 3 C6 H10 N2 O3 S InChI=1S/C6H10N2O3S/c1-5-
    3-6(8-11-5)4-12(9,10)7-2/
    h3,7H,4H2,1-2H3;
    SDSNLNFNGILSAL-UHFFFAOYSA-N    		 CN[S](=O)(=O)Cc1cc(C)on1; Cc1cc(no1)CS(=
    O)(=O)NC; n1c(CS(NC)(=O)=O)cc(o1)C    		 N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
    40958
    WJB    		 2 C24 H37 N3 O10 S2 InChI=1S/C24H37N3O10S2/c1
    -15(2)12-18(21(29)26-19(2
    2(30)39(34,35)36)13-16-10
    -11-25-20(16)28)27-23(31)
    37-14-24(3,4)38(32,33)17-
    8-6-5-7-9-17/h5-9,15-16,1
    8-19,22,30H,10-14H2,1-4H3
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,34,35,36)/t16-,18-,
    19-,22+/m0/s1;
    ATVOVJHWVGHVRU-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2; CC(C
    )C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=
    O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC
    2=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O
    )(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2;
    CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc
    1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40959
    WJC    		 1 C21 H19 N O3 InChI=1S/C21H19NO3/c1-15-
    10-11-20(19(12-15)21(23)2
    4)22-17-8-5-9-18(13-17)25
    -14-16-6-3-2-4-7-16/h2-13
    ,22H,14H2,1H3,(H,23,24);
    WDRAJWHANCQFDD-UHFFFAOYSA-N    		 Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O
    ; Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3cccc
    c3    		 5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
    40960
    WJD
    ZINC000000047226    		 7 C9 H11 N O2 InChI=1S/C9H11NO2/c1-12-7
    -9(11)10-8-5-3-2-4-6-8/h2
    -6H,7H2,1H3,(H,10,11);
    LEQAQBFYCMENLP-UHFFFAOYSA-N    		 c1ccccc1NC(COC)=O; COCC(=O)Nc1ccccc1 2-methoxy-N-phenylacetamide
    40961
    WJF    		 2 C24 H29 Cl N4 O5 InChI=1S/C24H29ClN4O5/c25
    -18-9-17(24-27-14-34-28-2
    4)10-19(11-18)26-7-5-15-1
    -3-16(4-2-15)6-8-29-12-21
    (31)23(33)22(32)20(29)13-
    30/h1-4,9-11,14,20-23,26,
    30-33H,5-8,12-13H2/t20-,2
    1+,22-,23-/m1/s1;
    IECIOXOWPHIYDY-KAOXLYBCSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC
    c2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2; c1cc
    (ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H
    ]([C@H]([C@@H]([C@H]4CO)O)O)O; OC[CH]1[C
    H](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl
    )cc(c3)c4nocn4)cc2; c1cc(ccc1CCNc2cc(cc(
    c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O; OCC
    1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)c
    c(c1)c1ncon1    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    40962
    WJG    		 1 C14 H15 N O InChI=1S/C14H15NO/c1-16-1
    3-9-7-12(8-10-13)14(15)11
    -5-3-2-4-6-11/h2-10,14H,1
    5H2,1H3;
    MXDBCXKVTJDKNP-UHFFFAOYSA-N    		 COc1ccc(cc1)C(c2ccccc2)N; COc1ccc(cc1)[C
    H](N)c2ccccc2; COc1ccc(cc1)[C@@H](c2cccc
    c2)N; COc1ccc(cc1)[C@@H](N)c2ccccc2; c2(
    C(N)c1ccccc1)ccc(OC)cc2    		 (S)-1-(4-methoxyphenyl)-1-phenylmethanamine
    40963
    WJH    		 2 C20 H21 N3 O5 S InChI=1S/C20H21N3O5S/c24-
    17(11-7-8-27-9-13(11)20(2
    5)26)22-19-15(12-3-1-2-4-
    14(12)29-19)18-21-16(23-2
    8-18)10-5-6-10/h10H,1-9H2
    ,(H,22,24)(H,25,26);
    SDROMBPMGRXOSJ-UHFFFAOYSA-N    		 C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c
    4nc(no4)C5CC5)C1; O=C(O)C=1COCCC=1C(=O)N
    c1sc2CCCCc2c1c1nc(no1)C1CC1; OC(=O)C1=C(
    CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    40964
    WJI    		 2 C19 H23 Br N4 O InChI=1S/C19H23BrN4O/c1-1
    1(2)10-13-15(19(13,3)4)18
    (25)24-14-7-6-12(16(20)23
    -14)17-21-8-5-9-22-17/h5-
    9,11,13,15H,10H2,1-4H3,(H
    ,23,24,25)/t13-,15+/m0/s1;
    KQDXNUOVSJVMBP-DZGCQCFKSA-N    		 CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C
    1(C)C; CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(B
    r)n2)c3ncccn3)C1(C)C; CC(C)CC1C(C1(C)C)C
    (=O)Nc2ccc(c(n2)Br)c3ncccn3; CC(C)C[C@H]
    1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncc
    cn3; CC(C)C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2
    )c3ncccn3)C1(C)C    		 (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
    40965
    WJJ
    ZINC000096487410    		 1 C10 H12 Br N O InChI=1S/C10H12BrNO/c1-7(
    10(12)13)6-8-2-4-9(11)5-3
    -8/h2-5,7H,6H2,1H3,(H2,12
    ,13)/t7-/m1/s1;
    VNVHVVCGGLSQIF-SSDOTTSWSA-N    		 C[C@@H](Cc1ccc(Br)cc1)C(N)=O; C[C@@H](Cc
    1ccc(cc1)Br)C(=O)N; C[CH](Cc1ccc(Br)cc1)
    C(N)=O; CC(Cc1ccc(cc1)Br)C(=O)N; c1cc(cc
    c1CC(C)C(N)=O)Br    		 (2R)-3-(4-bromophenyl)-2-methylpropanamide
    40966
    WJK    		 2 C23 H22 N6 O InChI=1S/C23H22N6O/c1-2-1
    8-15-29(23-21(30-18)8-5-1
    3-24-23)14-16-9-11-17(12-
    10-16)19-6-3-4-7-20(19)22
    -25-27-28-26-22/h3-13,18H
    ,2,14-15H2,1H3,(H,25,26,2
    7,28)/t18-/m0/s1;
    FPJQYVJROWEOEU-SFHVURJKSA-N    		 CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c
    5[nH]nnn5; CCC1CN(Cc2ccc(cc2)c2ccccc2c2n
    nn[NH]2)c2ncccc2O1; CC[C@H]1CN(c2c(cccn2
    )O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; CC[CH
    ]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncc
    cc5O1; CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[
    nH]nnn4)c5ncccc5O1    		 (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
    40967
    WJL
    ZINC000089894005    		 1 C20 H20 N6 O InChI=1S/C20H20N6O/c1-11(
    2)26-19-16(10-22-26)15(8-
    18(24-19)12-3-4-12)20(27)
    23-14-5-6-17-13(7-14)9-21
    -25-17/h5-12H,3-4H2,1-2H3
    ,(H,21,25)(H,23,27);
    PXRSIUNAVCSATM-UHFFFAOYSA-N    		 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc
    5c(c4)cn[nH]5; CC(C)n1ncc2c1nc(cc2C(=O)N
    c3ccc4[nH]ncc4c3)C5CC5    		 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
    40968
    WJM
    ZINC000035889362    		 1 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c12-1
    0(15)8-13-3-5-14(6-4-13)1
    1(16)9-2-1-7-17-9/h1-2,7H
    ,3-6,8H2,(H2,12,15);
    ZHALJTYSCWNFOY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)c2ccco2)CC(N)=O; c1cc(oc
    1)C(=O)N2CCN(CC2)CC(=O)N; NC(=O)CN1CCN(C
    C1)C(=O)c2occc2    		 2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
    40969
    WJO    		 2 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    6-21-23(30)24(31)22(29)15
    -27(21)14-18-3-1-17(2-4-1
    8)13-25-19-5-7-20(8-6-19)
    26-9-11-32-12-10-26/h1-8,
    21-25,28-31H,9-16H2/t21-,
    22+,23-,24-/m1/s1;
    HPZPDVLNVNESAM-UEQSERJNSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc
    2ccc(CNc3ccc(cc3)N4CCOCC4)cc2; c1cc(ccc1
    CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)
    O; OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc
    (cc1)N1CCOCC1; c1cc(ccc1CNc2ccc(cc2)N3CC
    OCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)
    O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2c
    cc(CNc3ccc(cc3)N4CCOCC4)cc2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    40970
    WJP    		 5 C26 H48 O7 P2 InChI=1S/C26H48O7P2/c1-22
    (2)12-8-13-23(3)14-9-15-2
    4(4)16-10-17-25(5)18-11-1
    9-26(6)20-21-32-35(29,30)
    33-34(27,28)31-7/h12,14,1
    6,18,26H,8-11,13,15,17,19
    -21H2,1-7H3,(H,27,28)(H,2
    9,30)/b23-14+,24-16+,25-1
    8-/t26-/m1/s1;
    GDOCHZBDTMOKKR-FEJNUDJDSA-N    		 C[C@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/
    CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P](
    O)(=O)O[P](O)(=O)OCC[CH](C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)C; CC(CC[C@H]=C(CC\C=
    C(/C)CC\C=C(\CC[C@H]=C(C)C)C)C)CCOP(=O)(
    O)OP(OC)(=O)O; CC(CCC=C(C)CCC=C(C)CCC=C(
    C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC; CO[P
    ](O)(=O)O[P](O)(=O)OCC[C@H](C)CC/C=C(/C)
    CC\C=C(/C)CC\C=C(/C)CCC=C(C)C    		 methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate;
    dolichol-pp
    40971
    WJQ    		 1 C12 H10 Br N O4 S InChI=1S/C12H10BrNO4S/c13
    -8-3-1-2-7(4-8)9-17-5-12(
    6-18-9)10(15)14-11(16)19-
    12/h1-4,9H,5-6H2,(H,14,15
    ,16)/t9-,12+;
    LCJOZZRUPQYHNU-WVSHTKLVSA-N    		 c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3;
    Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O;
    Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O; Brc
    1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O    		 (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
    40972
    WJR    		 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-35-40
    -47-54-85(131)157-73(52-4
    5-39-34-30-24-17-10-2)59-
    88(134)163-103-91(117-83(
    129)58-72(51-43-37-27-20-
    13-5)158-86(132)55-70(123
    )49-42-36-26-19-12-4)106(
    154-66-80-94(137)102(162-
    87(133)56-69(122)48-41-22
    -15-7)90(108(160-80)171-1
    73(151,152)153)116-82(128
    )57-71(50-44-38-31-25-18-
    11-3)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    CKLRQXJUGMYJLR-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=
    O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H](
    O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCC
    C)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCC
    CC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@
    @]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)
    CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]
    6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)
    C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)
    =O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P]
    (O)(O)=O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)C
    C(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(
    O2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(
    C(C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(
    C(C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(
    C(C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCCCC)OC(=
    O)CCCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCC
    CCCC)OC(=O)CC(CCCCCCC)O; CCCCCCCCCCCC(=O
    )O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([
    C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(
    C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@]
    3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[
    C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O
    )O)O)NC(=O)C)C(=O)O)O[C@@]5(C[C@H]([C@H]
    ([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)
    OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(
    =O)(O)O)NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCC
    CCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H]
    (CCCCCCC)OC(=O)C[C@@H](CCCCCCC)O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH]
    (NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    40973
    WJS    		 2 C24 H20 N O9 P InChI=1S/C24H50NO9P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(27)32-18-
    21(26)19-33-35(30,31)34-2
    0-22(25)24(28)29/h21-22,2
    6,35H,2-20H2,1,25H3,(H,28
    ,29)(H,30,31)/t21-,22+/m1
    /s1;
    JFEXCESBNOAOBB-YADHBBJMSA-N    		 [C][C][C][C][C][C][C][C][CH][CH][CH][CH]
    [CH][C][C][C][C]C(=O)OCC(CO[PH](=O)(O)OC
    C(C(=O)O)[NH3])O; [C][C][C][C][C][C][C][
    C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)O
    C[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3
    ])O; [C][C][C][C][C][C][C][C][CH][CH][CH
    ][CH][CH][C][C][C][C]C(=O)OC[CH](O)CO[PH
    ](O)(=O)OC[CH]([NH3])C(O)=O; [C][C][C][C
    ][C][C][C][C][CH][CH][CH][CH][CH][C][C][
    C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H
    ]([NH3])C(O)=O    		 (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid
    40974
    WJT    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-3-2-8
    -27-28-21)9-19(11-20)26-1
    2-16-4-6-17(7-5-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    JBLOSSAOGRTETD-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1cc
    (NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3C
    O)cc2)cc(c1)c4cccnn4; CS(=O)(=O)c1cc(cc(
    c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([
    C@H]3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1
    cccnn1; C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    40975
    WJU
    CHEMBL3889982    		 1 C22 H19 Cl N4 O2 InChI=1S/C22H19ClN4O2/c23
    -15-9-10-17-16(13-15)18(1
    4-7-3-1-4-8-14)19(21-25-2
    6-22(28)29-21)20(24-17)27
    -11-5-2-6-12-27/h1,3-4,7-
    10,13H,2,5-6,11-12H2,(H,2
    6,28);
    KKPOBHHCNGNCLR-UHFFFAOYSA-N    		 Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5c
    cccc5)c2c1; O=C1NN=C(O1)c1c(nc2ccc(Cl)cc
    2c1c1ccccc1)N1CCCCC1; c1ccc(cc1)c2c3cc(c
    cc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl    		 (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    40976
    WJV
    CHEMBL4753474    		 1 C20 H26 N4 O2 S InChI=1S/C20H26N4O2S/c1-1
    5-17(6-5-16-7-10-21-11-8-
    16)27-19(23-15)24-18(25)2
    2-12-14-26-13-9-20(2,3)4/
    h7-8,10-11H,9,12-14H2,1-4
    H3,(H2,22,23,24,25);
    LLAXZOBGRHVCCF-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccn
    cc2; Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2
    ccncc2; Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#
    Cc2ccncc2    		 N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
    40977
    WJW    		 2 C114 H199 N3 O54 P2 InChI=1S/C114H199N3O54P2/
    c1-9-16-23-29-32-33-36-40
    -47-54-85(131)157-73(52-4
    5-39-35-31-25-18-11-3)59-
    88(134)163-103-91(117-83(
    129)58-72(51-44-37-26-19-
    12-4)158-86(132)55-70(123
    )49-42-38-34-30-24-17-10-
    2)106(154-66-80-94(137)10
    2(162-87(133)56-69(122)48
    -41-22-15-7)90(108(160-80
    )171-173(151,152)153)116-
    82(128)57-71(50-43-27-20-
    13-5)156-84(130)53-46-28-
    21-14-6)161-81(101(103)17
    0-172(148,149)150)67-155-
    112(109(142)143)62-79(165
    -113(110(144)145)60-74(12
    4)92(135)97(166-113)75(12
    5)63-118)100(99(168-112)7
    7(127)65-120)169-114(111(
    146)147)61-78(93(136)98(1
    67-114)76(126)64-119)159-
    107-89(115-68(8)121)95(13
    8)96(139)104(164-107)105(
    140)141/h69-81,89-104,106
    -108,118-120,122-127,135-
    139H,9-67H2,1-8H3,(H,115,
    121)(H,116,128)(H,117,129
    )(H,140,141)(H,142,143)(H
    ,144,145)(H,146,147)(H2,1
    48,149,150)(H2,151,152,15
    3)/t69-,70-,71-,72+,73+,7
    4-,75-,76-,77-,78-,79-,80
    -,81-,89-,90-,91-,92-,93-
    ,94-,95-,96+,97-,98-,99-,
    100-,101-,102-,103-,104+,
    106-,107-,108-,112-,113-,
    114+/m1/s1;
    YMSQNHIIBFGVEI-FKAAXFFISA-N    		 CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)
    O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O
    )(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@
    @H](CO)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[
    C@@H](CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](
    [C@H](O4)C(=O)O)O)O)NC(=O)C)C(=O)O)O[C@@
    ]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O
    )C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@
    H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCC
    CCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O
    )NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCC
    CCCCC)O; CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC
    (=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O
    2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C
    (C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(C
    (C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(C
    (C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCC)OC(=O)C
    CCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCCCCC
    C)OC(=O)CC(CCCCCCCCC)O; CCCCCCCCCCCC(=O)
    O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N
    C(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCC
    CCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[
    C@H](NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)[
    C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@
    H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C
    @@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H]
    (O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](
    O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)
    [C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[C
    H](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCC
    CCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[C
    H](NC(=O)C[CH](CCCCCC)OC(=O)CCCCCC)[CH](
    OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(
    C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](
    O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]
    ([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](
    O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](
    O)CO)C(O)=O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    40978
    WJX
    CHEMBL4298128
    DB15444    		 3 C26 H34 F3 N7 O4 S InChI=1S/C26H34F3N7O4S/c1
    -16-12-25(5,6)35(13-16)22
    -18(23(37)33-41(38,39)19-
    14-34(7)31-17(19)2)8-9-20
    (30-22)36-11-10-21(32-36)
    40-15-24(3,4)26(27,28)29/
    h8-11,14,16H,12-13,15H2,1
    -7H3,(H,33,37)/t16-/m0/s1;
    MVRHVFSOIWFBTE-INIZCTEOSA-N    		 C[CH]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(
    C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C
    )C1; C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(=
    O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4
    )C(C)(C)C1; Cc1c(cn(n1)C)S(=O)(=O)NC(=O)
    c2ccc(nc2N3C[C@H](CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; Cc1c(cn(n1)C)S(=O)(=O)NC
    (=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC
    (C)(C)C(F)(F)F; O=S(=O)(NC(=O)c1ccc(nc1N
    1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1
    )c1cn(C)nc1C    		 (6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;
    Elexacaftor
    40979
    WJZ
    ZINC000000155905    		 2 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(10
    )5(9)6-2-4(7)8/h3,10H,2H2
    ,1H3,(H,6,9)(H,7,8)/t3-/m
    0/s1;
    YTGJWQPHMWSCST-VKHMYHEASA-N    		 C[C@H](S)C(=O)NCC(O)=O; C[CH](S)C(=O)NCC
    (O)=O; CC(C(=O)NCC(=O)O)S; C[C@@H](C(=O)
    NCC(=O)O)S    		 TIOPRONIN;
    THIOLA
    40980
    WK0    		 1 C18 H18 Br N O2 InChI=1S/C18H18BrNO2/c1-2
    0-10-9-14(18(21)22)17(12-
    5-3-2-4-6-12)15-11-13(19)
    7-8-16(15)20/h2-8,11,14,1
    7H,9-10H2,1H3,(H,21,22)/t
    14-,17+/m0/s1;
    WJZZTZPIRQIIJA-WMLDXEAASA-N    		 CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O;
    O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1; CN
    1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C
    (=O)O; CN1CC[CH]([CH](c2ccccc2)c3cc(Br)c
    cc13)C(O)=O; CN1CC[C@@H]([C@@H](c2ccccc2
    )c3cc(Br)ccc13)C(O)=O    		 (4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
    40981
    WK1    		 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-6-1
    3(3)16-8-7-15-10-12(2)9-1
    4(4)18(15)19(16)22(28)20-
    21(27)17(26-23(20)29)11-2
    5(5,32)24(30)31/h6-8,12,1
    4-19,28,32H,9-11H2,1-5H3,
    (H,26,29)(H,30,31)/b13-6+
    ,22-20+/t12-,14+,15-,16+,
    17-,18-,19-,25-/m0/s1;
    AVZATKWNGXCSDN-RQCLIRHHSA-N    		 CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3=
    O)CC(C)(C(=O)O)O)O)C)C; C\C=C(C)\[C@H]1C
    =C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]
    1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O
    )C3=O; C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C
    [C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](N
    C3=O)C[C@@](C)(C(=O)O)O)/O)C)C; CC=C(C)[
    CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C(
    O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O    		 (2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid
    40982
    WK2    		 14 C20 H21 N3 O InChI=1S/C20H21N3O/c1-13-
    9-20(21)22-18-11-15(3-5-1
    7(13)18)14-4-6-19-16(10-1
    4)12-23(2)7-8-24-19/h3-6,
    9-11H,7-8,12H2,1-2H3,(H2,
    21,22);
    KQYBEJZTISOXTM-UHFFFAOYSA-N    		 CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3;
    Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
    ; Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1    		 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
    40983
    WK3
    CHEMBL1738972
    DB18588
    ZINC000001601437    		 5 C21 H29 N2 O InChI=1S/C21H28N2O/c1-5-2
    3(6-2,15-19-13-8-7-9-14-1
    9)16-20(24)22-21-17(3)11-
    10-12-18(21)4/h7-14H,5-6,
    15-16H2,1-4H3/p+1;
    ZFQMTVNLDNXRNQ-UHFFFAOYSA-O    		 CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
    ; O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)
    CC; CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2cc
    ccc2    		 N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
    40984
    WK4
    ZINC000000387415    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-10(
    2)8(12)13-6-5-11-4-3-9-7-
    11/h3-4,7H,5-6H2,1-2H3;
    WSDMJRGHLMKKID-UHFFFAOYSA-N    		 CN(C)C(=O)OCCn1ccnc1; c1cncn1CCOC(=O)N(C
    )C    		 2-(1H-imidazol-1-yl)ethyl dimethylcarbamate
    40985
    WK5    		 1 C20 H18 N O4 InChI=1S/C20H18NO4/c1-12-
    10-18-19(16-11-15(24-3)8-
    9-17(16)25-18)20(21(12)22
    )13-4-6-14(23-2)7-5-13/h4
    -11,22H,1-3H3;
    KFTZMBXBOCZEMA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n
    ]2O; CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4
    ccc(cc4)OC    		 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine
    40986
    WK7
    CHEMBL1482033
    ZINC000005616215    		 2 C11 H12 F N3 InChI=1S/C11H12FN3/c12-10
    -7-9(8-13)1-2-11(10)15-5-
    3-14-4-6-15/h1-2,7,14H,3-
    6H2;
    VMOBEAUQUPPPON-UHFFFAOYSA-N    		 c1cc(c(cc1C#N)F)N2CCNCC2; C2N(c1c(F)cc(C
    #N)cc1)CCNC2; Fc1cc(ccc1N2CCNCC2)C#N    		 3-fluoro-4-(piperazin-1-yl)benzonitrile
    40987
    WK9    		 1 C18 H25 N O5 S2 InChI=1S/C18H25NO5S2/c1-2
    4-18(23)14-12(13-7-4-8-25
    -13)9-26-16(14)19-15(20)1
    0-5-2-3-6-11(10)17(21)22/
    h10-11,25-26H,2-9H2,1H3,(
    H,19,20)(H,21,22)/t10-,11
    +/m0/s1;
    HVVXCXSHYYKYKR-WDEREUQCSA-N    		 COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C
    (=O)O)C3=SCCC3; COC(=O)C1=C(C[SH]=C1NC(=
    O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3; CO
    C(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=S
    CCC3; COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCC
    C[CH]2C(O)=O)C3=[SH]CCC3; O=C(O)C1CCCCC1
    C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC    		 (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid
    40988
    WKA
    ZINC000000291833    		 3 C8 H7 N3 O2 InChI=1S/C8H7N3O2/c1-5(12
    )9-6-3-2-4-7-8(6)11-13-10
    -7/h2-4H,1H3,(H,9,12);
    JJHRQXVBTBBRGJ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2nonc12; CC(=O)Nc1cccc2c1no
    n2; n2c1c(NC(C)=O)cccc1no2    		 N-(2,1,3-benzoxadiazol-4-yl)acetamide
    40989
    WKC    		 1 C25 H34 N8 O2 InChI=1S/C25H34N8O2/c1-31
    -13-14-33(25(31)35)20-3-2
    -12-32(16-20)21-15-28-22(
    23(26)34)24(30-21)29-19-6
    -4-17(5-7-19)18-8-10-27-1
    1-9-18/h4-7,15,18,20,27H,
    2-3,8-14,16H2,1H3,(H2,26,
    34)(H,29,30)/t20-/m1/s1;
    JCGXVYWABUYORV-HXUWFJFHSA-N    		 NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCC
    C(C1)N1CCN(C)C1=O; CN1CCN(C1=O)C2CCCN(C2
    )c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N;
    CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4cc
    c(cc4)C5CCNCC5)n3)C1=O; CN1CCN(C1=O)[C@@
    H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC
    5)C(=O)N; CN1CCN([C@@H]2CCCN(C2)c3cnc(C(
    N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O    		 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    40990
    WKD
    ZINC000020297690    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-4-2-8(6-11)
    3-5-9/h2-5,7H,1H3,(H2,12,
    13)/t7-/m1/s1;
    JHIGQTTZYWLCKT-SSDOTTSWSA-N    		 CC(C(=O)N)Oc1ccc(cc1)C#N; C[C@H](C(=O)N)
    Oc1ccc(cc1)C#N; C[CH](Oc1ccc(cc1)C#N)C(N
    )=O; C[C@@H](Oc1ccc(cc1)C#N)C(N)=O; c1cc
    (OC(C)C(N)=O)ccc1C#N    		 (2R)-2-(4-cyanophenoxy)propanamide
    40991
    WKE    		 5 C11 H20 N2 O7 InChI=1S/C11H20N2O7/c1-4-
    7(13-10(18)6(16)3-14)9(17
    )8(11(19)20-4)12-5(2)15/h
    4,6-9,11,14,16-17,19H,3H2
    ,1-2H3,(H,12,15)(H,13,18)
    /t4-,6-,7-,8-,9+,11-/m1/s
    1;
    ZAABMPWLDGVWSW-VQYCFQGSSA-N    		 C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1N
    C(=O)[CH](O)CO; C[C@H]1O[C@@H](O)[C@H](N
    C(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO;
    CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    NC(=O)C)O)NC(=O)[C@@H](CO)O    		 (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
    40992
    WKF    		 7 C35 H39 N7 O3 S InChI=1S/C35H39N7O3S/c43-
    32(39-25-11-3-7-22-9-5-19
    -37-29(22)25)35(33(44)40-
    26-12-4-8-23-10-6-20-38-3
    0(23)26)16-14-24(15-17-35
    )36-18-2-1-13-28-31-27(21
    -46-28)41-34(45)42-31/h3-
    12,19-20,24,27-28,31,36H,
    1-2,13-18,21H2,(H,39,43)(
    H,40,44)(H2,41,42,45)/t27
    -,28-,31-/m0/s1;
    RCUCAUCKUVJHRT-QYDYLWNGSA-N    		 O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc
    4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2
    N1; O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(
    C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc6
    7)[C@H]2N1; c1cc2cccnc2c(c1)NC(=O)C3(CCC
    (CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N
    5)C(=O)Nc6cccc7c6nccc7; c1cc2cccnc2c(c1)
    NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5
    )C(=O)Nc6cccc7c6nccc7    		 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
    40993
    WKG
    ZINC000095403671    		 0 C13 H23 N O InChI=1S/C13H23NO/c1-12(1
    5)14-10-6-9-13(11-14)7-4-
    2-3-5-8-13/h2-11H2,1H3;
    JPZFTAQMOATKEN-UHFFFAOYSA-N    		 CC(=O)N1CCCC2(C1)CCCCCC2; C1C2(CCCCC1)CC
    CN(C(C)=O)C2; CC(=O)N1CCCC2(CCCCCC2)C1    		 1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
    40994
    WKH
    ZINC000035138951    		 1 C12 H16 F2 N2 O InChI=1S/C12H16F2N2O/c1-3
    -15-12(17)7-16-8(2)10-5-4
    -9(13)6-11(10)14/h4-6,8,1
    6H,3,7H2,1-2H3,(H,15,17)/
    t8-/m1/s1;
    MBDHDPFJMNIJOR-MRVPVSSYSA-N    		 CCNC(=O)CN[C@H](C)c1ccc(cc1F)F; CCNC(=O)
    CNC(C)c1ccc(cc1F)F; CCNC(=O)CN[C@H](C)c1
    ccc(F)cc1F; CCNC(=O)CN[CH](C)c1ccc(F)cc1
    F; Fc1cc(F)ccc1C(C)NCC(=O)NCC    		 N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
    40995
    WKI    		 1 C20 H15 Cl O3 InChI=1S/C20H15ClO3/c21-1
    6-9-10-18(15-6-4-5-14(11-
    15)12-20(22)23)19(13-16)2
    4-17-7-2-1-3-8-17/h1-11,1
    3H,12H2,(H,22,23);
    LVZMPQWPNLPPJY-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cc(ccc2c3cccc(c3)CC(=O)O)Cl
    ; Clc1cc(Oc2ccccc2)c(cc1)c1cc(CC(=O)O)cc
    c1; OC(=O)Cc1cccc(c1)c2ccc(Cl)cc2Oc3cccc
    c3    		 [(1M)-4'-chloro-2'-phenoxy[1,1'-biphenyl]-3-yl]acetic acid
    40996
    WKJ
    ZINC000000212917    		 1 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    0-3-1-9(2-4-10)7-13-6-5-1
    1(14)8-13/h1-4,11,14H,5-8
    H2/t11-/m1/s1;
    NVBPYTSZAGPUJC-LLVKDONJSA-N    		 c1cc(ccc1CN2CC[C@H](C2)O)Cl; O[CH]1CCN(C
    1)Cc2ccc(Cl)cc2; c1cc(ccc1CN2CCC(C2)O)Cl
    ; O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2; c2(ccc(C
    N1CCC(C1)O)cc2)Cl    		 (3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
    40997
    WKL    		 1 C9 H11 N3 O S InChI=1S/C9H11N3OS/c10-3-
    5-12(6-4-11)9(13)8-2-1-7-
    14-8/h1-2,7H,3,5-6,10H2;
    XDHJNESZDIBWEM-UHFFFAOYSA-N    		 O=C(N(CCN)CC#N)c1cccs1; c1cc(sc1)C(=O)N(
    CCN)CC#N; NCCN(CC#N)C(=O)c1sccc1    		 N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
    40998
    WKM
    ZINC000011958305    		 1 C9 H18 N2 O2 InChI=1S/C9H18N2O2/c1-7(2
    )8(10)9(12)11-3-5-13-6-4-
    11/h7-8H,3-6,10H2,1-2H3/t
    8-/m0/s1;
    GUDFDFVIXKMPIB-QMMMGPOBSA-N    		 CC(C)[CH](N)C(=O)N1CCOCC1; CC(C)C(C(=O)N
    1CCOCC1)N; CC(C)[C@@H](C(=O)N1CCOCC1)N;
    CC(C)[C@H](N)C(=O)N1CCOCC1; C1OCCN(C(C(C
    (C)C)N)=O)C1    		 (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one
    40999
    WKN    		 1 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-12
    -7-8-13(9-14-11-17(20)19-
    18-14)10-16(12)21-15-5-3-
    2-4-6-15/h2-8,10-11H,9H2,
    1H3,(H2,18,19,20);
    GPXFNGBPPBGNJG-UHFFFAOYSA-N    		 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3; Cc1c
    cc(cc1Oc2ccccc2)Cc3cc([nH]n3)O; Cc1ccc(c
    c1Oc1ccccc1)Cc1cc(O)[NH]n1    		 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
    41000
    WKP
    ZINC000000109796    		 3 C13 H17 N O2 InChI=1S/C13H17NO2/c1-16-
    12-4-2-10(3-5-12)13(15)11
    -6-8-14-9-7-11/h2-5,11,14
    H,6-9H2,1H3;
    ZYKYHSIACDLOCE-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)C2CCNCC2; C2NCCC(C(c1cc
    c(cc1)OC)=O)C2    		 (4-methoxyphenyl)(piperidin-4-yl)methanone
    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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