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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.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    47001
    XEE    		 1 C24 H23 Cl2 N7 O2 InChI=1S/C24H23Cl2N7O2/c1
    -16(34)30-6-8-31(9-7-30)1
    9-3-5-23-20(11-19)24(35)3
    2(15-27-23)13-18-14-33(29
    -28-18)12-17-2-4-21(25)22
    (26)10-17/h2-5,10-11,14-1
    5H,6-9,12-13H2,1H3;
    OHJWVEMROBPGAO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)C
    c4cn(nn4)Cc5ccc(c(c5)Cl)Cl; CC(=O)N1CCN(
    CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(Cl)c(Cl)c5)n
    n4)C(=O)c3c2; CC(=O)N1CCN(CC1)c1ccc2N=CN
    (Cc3cn(Cc4cc(Cl)c(Cl)cc4)nn3)C(=O)c2c1    		 6-(4-acetylpiperazin-1-yl)-3-({1-[(3,4-dichlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)quinazolin-4(3H)-one
    47002
    XEF
    CHEMBL708
    DB00246
    ZINC000000538550    		 1 C21 H21 Cl N4 O S InChI=1S/C21H21ClN4OS/c22
    -17-13-18-15(12-20(27)23-
    18)11-14(17)5-6-25-7-9-26
    (10-8-25)21-16-3-1-2-4-19
    (16)28-24-21/h1-4,11,13H,
    5-10,12H2,(H,23,27);
    MVWVFYHBGMAFLY-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4C
    l)NC(=O)C5; Clc1cc2NC(=O)Cc2cc1CCN3CCN(C
    C3)c4nsc5ccccc45    		 Ziprasidone;
    5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
    47003
    XEG
    CHEMBL483083
    DB16120
    ZINC000004534390    		 26 C22 H18 O10 InChI=1S/C22H18O10/c23-11
    -6-14(25)12-8-19(32-22(30
    )10-4-16(27)20(29)17(28)5
    -10)21(31-18(12)7-11)9-1-
    2-13(24)15(26)3-9/h1-7,19
    ,21,23-29H,8H2/t19-,21+/m
    0/s1;
    LSHVYAFMTMFKBA-PZJWPPBQSA-N    		 Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)
    [CH](Oc2c1)c4ccc(O)c(O)c4; c1cc(c(cc1C2C
    (Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O
    )O)O)O; Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(
    O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4; c1c
    c(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC
    (=O)c4cc(c(c(c4)O)O)O)O)O; O=C(OC2Cc3c(O
    C2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(
    O)c4    		 (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
    47004
    XEH    		 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-3-1-10(2-4-11)9-16-17-
    13-7-5-12(15)6-8-13/h1-9,
    17H/b16-9+;
    DFIGWNLJZASRTJ-CXUHLZMHSA-N    		 Fc1ccc(NN=Cc2ccc(Cl)cc2)cc1; Clc1ccc(/C=
    N/Nc2ccc(F)cc2)cc1; Fc1ccc(N\N=C\c2ccc(C
    l)cc2)cc1; c1cc(ccc1C=NNc2ccc(cc2)F)Cl    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine
    47005
    XEI    		 1 C18 H20 N2 O2 InChI=1S/C18H20N2O2/c1-12
    -8-16(15(18(2,3)4)9-14(12
    )10-19)22-11-13-6-5-7-20-
    17(13)21/h5-9H,11H2,1-4H3
    ,(H,20,21);
    KZEOJUMBEAVNPF-UHFFFAOYSA-N    		 O=C1NC=CC=C1COc1cc(C)c(C#N)cc1C(C)(C)C;
    Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C;
    Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=CC=CNC2=O    		 5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile
    47006
    XEJ
    ZINC000034566495    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    2-4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7)/t3-/m1/s1;
    OTVXVVYHNZUDSN-GSVOUGTGSA-N    		 CC(CC(=O)N)N; C[C@H](CC(=O)N)N; C[CH](N)
    CC(N)=O; CC(N)CC(N)=O; C[C@@H](N)CC(N)=O    		 (3R)-3-aminobutanamide
    47007
    XEK
    CHEMBL4861071    		 8 C28 H19 Cl2 F N4 O4 InChI=1S/C28H19Cl2FN4O4/c
    1-34-14-21(26(36)33-28(34
    )38)18-9-20(27(37)35(13-1
    8)19-6-4-8-32-12-19)17-10
    -23(30)25(31)24(11-17)39-
    15-16-5-2-3-7-22(16)29/h2
    -14H,15H2,1H3,(H,33,36,38
    );
    KIJKUSPNZALBLD-UHFFFAOYSA-N    		 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(
    Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5; O=C1N
    C(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(
    F)c(Cl)c2)C(=O)N(C=1)c1cccnc1; CN1C=C(C(
    =O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl
    )F)OCc4ccccc4Cl)c5cccnc5    		 (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
    47008
    XEL    		 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-6-4-10(5-7-11)9-16-17-
    13-3-1-2-12(15)8-13/h1-9,
    17H;
    UTOSOXCDURPRKS-UHFFFAOYSA-N    		 Clc1ccc(/C=N/Nc2cccc(F)c2)cc1; Fc1cccc(N
    \N=C\c2ccc(Cl)cc2)c1; c1cc(cc(c1)F)NN=Cc
    2ccc(cc2)Cl; Fc1cccc(NN=Cc2ccc(Cl)cc2)c1    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine
    47009
    XEM    		 2 C3 H7 N O InChI=1S/C3H7NO/c1-2-3-4-
    5/h2-3H2,1H3;
    DAGJBILJINSVOD-UHFFFAOYSA-N    		 CCCN=O 1-nitrosopropane
    47010
    XEN
    ZINC000263620957    		 2 C10 H18 N2 O InChI=1S/C10H18N2O/c1-2-3
    -6-12-7-4-5-9(8-12)10(11)
    13/h8H,2-7H2,1H3,(H2,11,1
    3);
    QWLZGRCLLUCDGU-UHFFFAOYSA-N    		 CCCCN1CCCC(=C1)C(N)=O; CCCCN1C=C(CCC1)C(
    =O)N; CCCCN1CCCC(=C1)C(=O)N    		 1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
    47011
    XEO    		 1 C23 H26 Cl N5 O2 InChI=1S/C23H26ClN5O2/c1-
    16-5-4-8-25-22(16)27-9-11
    -28(12-10-27)23(31)19-14-
    29(15-21(30)26(2)3)20-13-
    17(24)6-7-18(19)20/h4-8,1
    3-14H,9-12,15H2,1-3H3;
    IJIUUNBTVRTNNP-UHFFFAOYSA-N    		 Cc1cccnc1N2CCN(CC2)C(=O)c3cn(c4c3ccc(c4)
    Cl)CC(=O)N(C)C; CN(C)C(=O)Cn1cc(C(=O)N2C
    CN(CC2)c3ncccc3C)c4ccc(Cl)cc14; O=C(c1cn
    (CC(=O)N(C)C)c2cc(Cl)ccc21)N1CCN(CC1)c1n
    cccc1C    		 2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indol-1-yl}-N,N-dimethylacetamide
    47012
    XEP    		 1 C3 H7 N O InChI=1S/C3H7NO/c1-3(2)4-
    5/h3H,1-2H3;
    NDEOFSCLJFPNSR-UHFFFAOYSA-N    		 CC(N=O)C; CC(C)N=O 2-nitrosopropane
    47013
    XEQ
    ZINC000008552123    		 1 C19 H27 N O3 InChI=1S/C19H27NO3/c1-12(
    2)7-14-11-20-6-5-13-8-18(
    22-3)19(23-4)9-15(13)16(2
    0)10-17(14)21/h8-9,12,14,
    16H,5-7,10-11H2,1-4H3/t14
    -,16+/m0/s1;
    MKJIEFSOBYUXJB-GOEBONIOSA-N    		 COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@@H]3c2
    cc1OC; COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH
    ]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(cc3C2CC1=
    O)OC)OC; CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@H
    ]2CC1=O)OC)OC    		 (3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
    47014
    XER    		 4 C7 H2 Cl F O2 S2 InChI=1S/C7H2ClFO2S2/c8-4
    -5-2(1-3(9)13-5)12-6(4)7(
    10)11/h1H,(H,10,11);
    UXMBSHHPPVOPJU-UHFFFAOYSA-N    		 Fc1cc2sc(c(Cl)c2s1)C(=O)O; OC(=O)c1sc2cc
    (F)sc2c1Cl; c1c2c(c(c(s2)C(=O)O)Cl)sc1F    		 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
    47015
    XES    		 8 C16 H16 N4 O5 InChI=1S/C16H16N4O5/c21-1
    3(8-4-6-9(7-5-8)14-17-19-
    20-18-14)11-3-1-2-10(11)1
    2(15(22)23)16(24)25/h4-7,
    10-12H,1-3H2,(H,22,23)(H,
    24,25)(H,17,18,19,20)/t10
    -,11-/m1/s1;
    DFKZAFCIROLDRJ-GHMZBOCLSA-N    		 OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[n
    H]nnn3)C(O)=O; C(C1CCCC1C(C(O)=O)C(O)=O)
    (c2ccc(cc2)c3nnnn3)=O; c1cc(ccc1c2[nH]nn
    n2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O;
    OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)
    c3[nH]nnn3)C(O)=O; c1cc(ccc1c2[nH]nnn2)C
    (=O)C3CCCC3C(C(=O)O)C(=O)O    		 {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
    47016
    XET    		 1 C22 H26 F3 N5 O4 S InChI=1S/C22H26F3N5O4S/c1
    -14(2)16-6-15(7-18(8-16)3
    4-22(23,24)25)9-26-20-27-
    10-17(11-28-20)19(31)30-5
    -4-21(30)12-29(13-21)35(3
    ,32)33/h6-8,10-11,14H,4-5
    ,9,12-13H2,1-3H3,(H,26,27
    ,28);
    AJGQSOQDPFCOEY-UHFFFAOYSA-N    		 CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)
    [S](C)(=O)=O)cc(OC(F)(F)F)c1; O=S(C)(=O)
    N1CC2(CCN2C(=O)c2cnc(NCc3cc(cc(OC(F)(F)F
    )c3)C(C)C)nc2)C1; CC(C)c1cc(cc(c1)OC(F)(
    F)F)CNc2ncc(cn2)C(=O)N3CCC34CN(C4)S(=O)(
    =O)C    		 [6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone
    47017
    XEV
    CHEMBL4160290
    ZINC000002574064    		 3 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-3-5-11(9-13)10-4-2-6-
    12(8-10)14(15)16/h2-9H,1H
    3,(H,15,16);
    JFPVSZXZHHOWMI-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(c2)C(=O)O; COc1cccc(c
    1)c2cccc(c2)C(O)=O    		 3-(3-methoxyphenyl)benzoic acid
    47018
    XEW
    CHEMBL1377
    DB01131
    ZINC000095452610    		 6 C11 H16 Cl N5 InChI=1S/C11H16ClN5/c1-7(
    2)15-10(13)17-11(14)16-9-
    5-3-8(12)4-6-9/h3-7H,1-2H
    3,(H5,13,14,15,16,17);
    SSOLNOMRVKKSON-UHFFFAOYSA-N    		 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1; CC(C)NC(
    =N)NC(=N)Nc1ccc(cc1)Cl; [H]/N=C(\Nc1ccc(
    cc1)Cl)/N/C(=N\[H])/NC(C)C; Clc1ccc(NC(=
    N)NC(=N)NC(C)C)cc1    		 N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide
    47019
    XEX    		 1 C23 H26 Br F2 N3 O4 InChI=1S/C23H26BrF2N3O4/c
    1-27-20(30)10-18(15-5-3-7
    -17(24)9-15)28-21(31)12-3
    3-22-16(6-4-8-19(22)32-2)
    11-29-13-23(25,26)14-29/h
    3-9,18H,10-14H2,1-2H3,(H,
    27,30)(H,28,31);
    ZCNFIGVPVKJBLS-UHFFFAOYSA-N    		 Brc1cccc(c1)C(CC(=O)NC)NC(=O)COc1c(cccc1
    CN1CC(F)(F)C1)OC; CNC(=O)CC(c1cccc(c1)Br
    )NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F; CNC(
    =O)C[CH](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1
    OC)c3cccc(Br)c3; CNC(=O)C[C@@H](c1cccc(c
    1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F;
    CNC(=O)C[C@H](NC(=O)COc1c(CN2CC(F)(F)C2)
    cccc1OC)c3cccc(Br)c3    		 (3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide
    47020
    XEY
    CHEMBL5557409    		 1 C23 H13 Cl2 N3 O InChI=1S/C23H13Cl2N3O/c24
    -18-8-16(9-19(25)11-18)22
    -10-17(21-6-2-1-4-15(21)1
    2-26)14-28(23(22)29)20-5-
    3-7-27-13-20/h1-11,13-14H;
    KXGLBZMRWKVPSY-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)Cl)c4cccnc4; Clc1cc(Cl)cc(c1)C2=CC
    (=CN(c3cccnc3)C2=O)c4ccccc4C#N; c1(cc(cc
    (c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)
    Cl)Cl    		 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    47021
    XEZ
    CHEMBL1236804
    ZINC000058650997    		 1 C12 H9 N7 InChI=1S/C12H9N7/c1-2-15-
    18-9(1)11-5-14-12-6-13-10
    (7-19(11)12)8-3-16-17-4-8
    /h1-7H,(H,15,18)(H,16,17);
    ALMSMDKNGFZAEU-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2cnc3cnc(cn23)c4c[nH]nc4; n
    2c3n(c(c1nncc1)c2)cc(nc3)c4cnnc4; c1c[nH
    ]nc1c2cnc3n2cc(nc3)c4c[nH]nc4    		 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    47022
    XF0
    ZINC000004827913    		 2 C12 H16 Br N O2 InChI=1S/C12H16BrNO2/c1-3
    -6-14-12(15)8-16-10-4-5-1
    1(13)9(2)7-10/h4-5,7H,3,6
    ,8H2,1-2H3,(H,14,15);
    MHJQFKQGSAFLRZ-UHFFFAOYSA-N    		 CCCNC(=O)COc1ccc(Br)c(C)c1; CCCNC(=O)COc
    1ccc(c(c1)C)Br    		 2-(4-bromanyl-3-methyl-phenoxy)-~{N}-propyl-ethanamide
    47023
    XF1
    CHEMBL4853536    		 2 C26 H20 Cl N3 O2 InChI=1S/C26H20ClN3O2/c1-
    2-10-32-23-12-19(11-21(27
    )14-23)25-13-20(24-8-4-3-
    6-18(24)15-28)17-30(26(25
    )31)22-7-5-9-29-16-22/h3-
    9,11-14,16-17H,2,10H2,1H3;
    KFGXONJZGIXSGH-UHFFFAOYSA-N    		 CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc
    3)c4ccccc4C#N; CCCOc1cc(Cl)cc(c1)C2=CC(=
    CN(C2=O)c3cccnc3)c4ccccc4C#N; C2=C(c1c(C
    #N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCC
    C)c4)Cl    		 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    47024
    XF2
    CHEMBL1179013
    ZINC000006092623    		 1 C8 H9 Cl N4 InChI=1S/C8H9ClN4/c9-7-3-
    1-6(2-4-7)5-12-13-8(10)11
    /h1-5H,(H4,10,11,13)/b12-
    5+;
    UYZKWRHTYCCDMP-LFYBBSHMSA-N    		 NC(=N)NN=Cc1ccc(Cl)cc1; Clc1ccc(/C=N/NC(
    =N)N)cc1; NC(=N)N/N=C/c1ccc(Cl)cc1; [H]/
    N=C(/N)\N/N=C/c1ccc(cc1)Cl; c1cc(ccc1C=N
    NC(=N)N)Cl    		 (2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
    47025
    XF3
    CHEMBL5969838    		 1 C27 H37 N5 O6 S InChI=1S/C27H37N5O6S/c28-
    39(35,36)23-3-7-30(8-4-23
    )27(34)32-15-21-13-31(14-
    22(21)16-32)26(33)20-11-2
    4(19-1-2-19)29-25(12-20)3
    8-17-18-5-9-37-10-6-18/h1
    1-12,18-19,23H,1-10,13-17
    H2,(H2,28,35,36);
    YTKPJLNOKGGLQF-UHFFFAOYSA-N    		 NS(=O)(=O)C1CCN(CC1)C(=O)N1CC=2CN(CC=2C1
    )C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(c
    c(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN
    (C5)C(=O)N6CCC(CC6)S(=O)(=O)N; N[S](=O)(
    =O)C1CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)
    c4cc(OCC5CCOCC5)nc(c4)C6CC6    		 1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]piperidine-4-sulfonamide
    47026
    XF4    		 1 C27 H19 Cl N4 O4 InChI=1S/C27H19ClN4O4/c28
    -20-9-18(10-22(12-20)36-1
    6-17-5-2-1-3-6-17)23-11-1
    9(24-14-30-27(35)31-25(24
    )33)15-32(26(23)34)21-7-4
    -8-29-13-21/h1-15H,16H2,(
    H2,30,31,33,35);
    IVPUTCRGJCQUQU-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O
    )c4cccnc4)C5=CNC(=O)NC5=O; Clc1cc(OCc2cc
    ccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CN
    C(=O)NC5=O; C2(N(c1cnccc1)C=C(C=C2c3cc(c
    c(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O    		 (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione
    47027
    XF5
    CHEMBL200234
    ZINC000004639456    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-2-11
    -10(4-5-14-11)12(3-1)15-8
    -6-13-7-9-15/h1-5,13-14H,
    6-9H2;
    YZKSXUIOKWQABW-UHFFFAOYSA-N    		 c2c1c(cccc1nc2)N3CCNCC3; C1CN(CCN1)c2ccc
    c3[nH]ccc23; c1cc2c(cc[nH]2)c(c1)N3CCNCC
    3    		 4-(PIPERAZIN-1-YL)-1H-INDOLE
    47028
    XF6    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-17-10-22-23(11-18(17)2
    )52(27(55)9-6-20-4-7-21(8
    -5-20)36(59)47-40-49-48-1
    9(3)72-40)29-35(45-39(61)
    46-37(29)60)50(22)12-24(5
    3)30(56)25(54)13-66-70(62
    ,63)69-71(64,65)67-14-26-
    31(57)32(58)38(68-26)51-1
    6-44-28-33(41)42-15-43-34
    (28)51/h4-5,7-8,10-11,15-
    16,24-26,29-32,38,53-54,5
    6-58H,6,9,12-14H2,1-3H3,(
    H,62,63)(H,64,65)(H2,41,4
    2,43)(H,46,60,61)(H,47,49
    ,59)/t24-,25+,26+,29?,30-
    ,31+,32+,38+/m0/s1;
    OBHYXXHEJBSBHN-OHMHGEJISA-N    		 Cc1sc(NC(=O)c2ccc(CCC(=O)N3[CH]4C(=O)NC(
    =O)N=C4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O
    )n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn
    1; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(
    C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cn
    c6c5ncnc6N)O)O)O)O)O)C(=O)CCc7ccc(cc7)C(
    =O)Nc8nnc(s8)C; Cc1nnc(NC(=O)c2ccc(CCC(=
    O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)
    (O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)
    C4O)C4=NC(=O)NC(=O)C43)cc2)s1; Cc1cc2c(c
    c1C)N(C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)
    O)C(=O)CCc7ccc(cc7)C(=O)Nc8nnc(s8)C; Cc1
    sc(NC(=O)c2ccc(CCC(=O)N3[C@@H]4C(=O)NC(=
    O)N=C4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[
    C@@H]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38
    )cc2)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    47029
    XF7
    CHEMBL5180524    		 1 C27 H18 Cl2 N4 O4 InChI=1S/C27H18Cl2N4O4/c2
    8-19-8-17(9-21(11-19)37-1
    5-16-4-1-2-6-24(16)29)22-
    10-18(23-13-31-27(36)32-2
    5(23)34)14-33(26(22)35)20
    -5-3-7-30-12-20/h1-14H,15
    H2,(H2,31,32,34,36);
    NFXZAFCZOMISJH-UHFFFAOYSA-N    		 c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O)Cl; C2(N(c1cn
    ccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)
    C=5C(=O)NC(=O)NC=5)=O; Clc1cc(OCc2ccccc2
    Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(
    =O)NC5=O    		 (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
    47030
    XF8    		 2 C28 H42 N4 O9 S2 InChI=1S/C28H42N4O9S2/c1-
    17(2)14-21(31-26(36)41-16
    -27(3,4)42-20-8-6-5-7-9-2
    0)24(34)32-22(15-18-12-13
    -29-23(18)33)28(37,43(38,
    39)40)25(35)30-19-10-11-1
    9/h5-9,17-19,21-22,37H,10
    -16H2,1-4H3,(H,29,33)(H,3
    0,35)(H,31,36)(H,32,34)(H
    ,38,39,40)/t18-,21-,22-,2
    8-/m0/s1;
    MVHBODFTFWPKCE-ZYAAQSTJSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@](C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Sc3ccccc3; CC(C)C[CH](NC(=O)OCC(
    C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)
    [C](O)(C(=O)NC3CC3)[S](O)(=O)=O; CC(C)C[
    C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@
    H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)
    [S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C
    )(C)Sc3ccccc3; CC(C)CC(NC(=O)OCC(C)(C)Sc
    1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1
    CC1)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    47031
    XF9
    CHEMBL5968363    		 1 C24 H26 Cl N5 O5 S InChI=1S/C24H26ClN5O5S/c1
    -36(33,34)20-9-15(8-19(25
    )11-20)14-35-24(32)29-6-4
    -17-12-30(13-18(17)5-7-29
    )23(31)16-2-3-21-22(10-16
    )27-28-26-21/h2-3,8-11,17
    -18H,4-7,12-14H2,1H3,(H,2
    6,27,28);
    PRIDUUZUQRLXCV-UHFFFAOYSA-N    		 C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[C@@H]
    3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
    ; C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[CH]
    3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1;
    CS(=O)(=O)c1cc(cc(Cl)c1)COC(=O)N1CCC2CN(
    CC2CC1)C(=O)c1cc2nn[NH]c2cc1; CS(=O)(=O)
    c1cc(cc(c1)Cl)COC(=O)N2CCC3CN(CC3CC2)C(=
    O)c4ccc5c(c4)nn[nH]5; CS(=O)(=O)c1cc(cc(
    c1)Cl)COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C
    (=O)c4ccc5c(c4)nn[nH]5    		 [3-chloro-5-(methanesulfonyl)phenyl]methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    47032
    XFA
    CHEMBL3545569
    ZINC000199235011    		 2 C28 H31 Cl2 N5 O3 InChI=1S/C28H31Cl2N5O3/c1
    -31-13-14-32-27(36)18-34(
    19-28(37)33(2)35-16-20-5-
    3-4-6-21(20)17-35)25-15-2
    3(30)9-12-26(25)38-24-10-
    7-22(29)8-11-24/h3-12,15,
    31H,13-14,16-19H2,1-2H3,(
    H,32,36);
    AOQCCSFIEWPXMC-UHFFFAOYSA-N    		 c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC
    )CC(N(N3Cc4c(C3)cccc4)C)=O; CNCCNC(=O)CN
    (CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc
    (cc4)Cl)Cl; CNCCNC(=O)CN(CC(=O)N(C)N1Cc2
    ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4    		 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
    47033
    XFB
    CHEMBL3921923
    DB18725    		 2 C25 H27 N7 O3 InChI=1S/C25H27N7O3/c1-15
    -17(10-31-12-19(33)14-35-
    31)11-32(29-15)23-7-8-26-
    25(28-23)27-18-5-6-22-20(
    9-18)21(13-30(22)2)24(34)
    16-3-4-16/h5-9,11,13,16,1
    9,33H,3-4,10,12,14H2,1-2H
    3,(H,26,27,28)/t19-/m0/s1;
    YCZUBLQESBVOSH-IBGZPJMESA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)
    C(=O)C5CC5)CN6CC(CO6)O; Cc1c(cn(n1)c2ccn
    c(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[
    C@@H](CO6)O; Cn1cc(C(=O)C2CC2)c3cc(Nc4nc
    cc(n4)n5cc(CN6C[CH](O)CO6)c(C)n5)ccc13;
    Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN
    6C[C@H](O)CO6)c(C)n5)ccc13    		 SKI-O-592;
    cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4S)-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
    47034
    XFC
    ZINC000584905759    		 0 C10 H13 F N3 O8 P InChI=1S/C10H13FN3O8P/c11
    -6-7(16)5(3-21-23(18,19)2
    0)22-9(6)14-1-4(2-15)8(12
    )13-10(14)17/h1-2,5-7,9,1
    6H,3H2,(H2,12,13,17)(H2,1
    8,19,20)/t5-,6+,7-,9-/m1/
    s1;
    WSKADZNTLMTFQS-JVZYCSMKSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )F)N)C=O; NC1=NC(=O)N(C=C1C=O)[CH]2O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]2F; NC1=NC(=O)
    N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@@H]2F; C1=C(C(=NC(=O)N1[C@H]2[
    C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)N)C
    =O; P(O)(O)(=O)OCC2OC(N1C=C(C(=NC1=O)N)C
    =O)C(C2O)F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde
    47035
    XFD
    CHEMBL4854767    		 2 C27 H20 Cl N3 O2 InChI=1S/C27H20ClN3O2/c28
    -22-10-20(11-24(13-22)33-
    17-18-7-8-18)26-12-21(25-
    6-2-1-4-19(25)14-29)16-31
    (27(26)32)23-5-3-9-30-15-
    23/h1-6,9-13,15-16,18H,7-
    8,17H2;
    UIXRRGFIAVPQEF-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)OCC4CC4)c5cccnc5; Clc1cc(OCC2CC2)c
    c(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N
    ; c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc
    (cc(c3)OCC4CC4)Cl)=C5)=O    		 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
    47036
    XFE
    CHEMBL1173273
    ZINC000053296500    		 3 C11 H15 N5 InChI=1S/C11H15N5/c1-7-4-
    13-10-9(7)11(15-6-14-10)1
    6-3-2-8(12)5-16/h4,6,8H,2
    -3,5,12H2,1H3,(H,13,14,15
    )/t8-/m1/s1;
    SMTIKTZYKPWXQP-MRVPVSSYSA-N    		 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12; n1cn
    c(c2c(cnc12)C)N3CCC(N)C3; Cc1c[nH]c2c1c(
    ncn2)N3CCC(C3)N; Cc1c[nH]c2c1c(ncn2)[N@]
    3CC[C@H](C3)N; Cc1c[nH]c2ncnc(N3CC[CH](N
    )C3)c12    		 (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
    47037
    XFF    		 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22-
    /m0/s1;
    AGWHKDXHVADVIY-FUOQNJDISA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; 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)Sc2ccccc2; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    47038
    XFG    		 6 C8 H18 B N2 O5 InChI=1S/C8H18BN2O5/c10-6
    -4-11-7(8(12)13)5(6)2-1-3
    -9(14,15)16/h5-7,11,14-16
    H,1-4,10H2,(H,12,13)/q-1/
    t5-,6+,7+/m1/s1;
    LCXKCSYMGHLIAH-VQVTYTSYSA-N    		 N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(
    O)=O; N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N;
    [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O; N[CH]1
    CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O; [B-](
    CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)
    O    		 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    47039
    XFH
    CHEMBL1615287
    ZINC000064744246    		 6 C22 H26 N4 InChI=1S/C22H26N4/c1-15-1
    0-20(26-21(23)11-15)9-8-1
    8-5-3-4-17(13-18)6-7-19-1
    2-16(2)25-22(24)14-19/h3-
    5,10-14H,6-9H2,1-2H3,(H2,
    23,26)(H2,24,25);
    JVYPSLPLMFVFFX-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc
    (nc(c3)N)C    		 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    47040
    XFI
    CHEMBL1210329
    ZINC000058603088    		 1 C33 H42 N4 O5 S InChI=1S/C33H42N4O5S/c1-2
    4(32(39)35-27-16-8-4-9-17
    -27)34-23-31(38)30(21-25-
    13-6-3-7-14-25)36-33(40)2
    6-15-12-20-29(22-26)37(43
    (2,41)42)28-18-10-5-11-19
    -28/h3,5-7,10-15,18-20,22
    ,24,27,30-31,34,38H,4,8-9
    ,16-17,21,23H2,1-2H3,(H,3
    5,39)(H,36,40)/t24-,30-,3
    1+/m0/s1;
    PSSKPAZTPVDDNS-RJSONGRPSA-N    		 C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc
    cc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CC
    CCC4; CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)
    NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O;
    C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)
    NC4CCCCC4; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O
    )c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4cccc
    c4)C; C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@
    H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)
    S(=O)(=O)C)O    		 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
    47041
    XFJ
    CHEMBL1615288
    ZINC000064744247    		 29 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -18(25-20(22)9-14)5-3-16-
    11-17(13-24-12-16)4-6-19-
    8-15(2)10-21(23)26-19/h7-
    13H,3-6H2,1-2H3,(H2,22,25
    )(H2,23,26);
    KZHFSPGMRFCRCE-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N
    )C; Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3
    )c2)c1; n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    47042
    XFK
    CHEMBL1615289
    ZINC000064744249    		 13 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -19(26-20(22)8-14)6-5-18-
    10-17(12-24-13-18)4-3-16-
    9-15(2)25-21(23)11-16/h7-
    13H,3-6H2,1-2H3,(H2,22,26
    )(H2,23,25);
    RDXKSGCNYFTVRW-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc
    (nc(c3)N)C    		 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
    47043
    XFL
    CHEMBL1615290
    ZINC000064744251    		 2 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-18(25-20(22)12-14)8-6-1
    6-4-3-5-17(24-16)7-9-19-1
    1-15(2)13-21(23)26-19/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,25)(H2,23,26);
    NHAXZADCONDMKK-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(cc(
    n3)N)C; n1c(N)cc(cc1CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    47044
    XFM
    CHEMBL1615291
    ZINC000064744296    		 6 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-19(26-20(22)11-14)9-8-1
    8-5-3-4-17(25-18)7-6-16-1
    2-15(2)24-21(23)13-16/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,26)(H2,23,24);
    ZMKGFXFDYMNDSP-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(
    c3)N)C; n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
    47045
    XFN
    CHEMBL1615292
    ZINC000064744205    		 17 C22 H27 N5 InChI=1S/C22H27N5/c1-14-7
    -19(26-21(24)9-14)5-3-16-
    11-17(13-18(23)12-16)4-6-
    20-8-15(2)10-22(25)27-20/
    h7-13H,3-6,23H2,1-2H3,(H2
    ,24,26)(H2,25,27);
    WZQDEYWNUPXXDO-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)
    c2)c1; n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc
    (N)cc(c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2
    )N)CCc3cc(cc(n3)N)C    		 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
    47046
    XFO
    CHEMBL5741254    		 2 C28 H38 N4 O6 S InChI=1S/C28H38N4O6S/c29-
    39(35,36)24-3-7-31(8-4-24
    )27(33)20-11-22-15-32(16-
    23(22)12-20)28(34)21-13-2
    5(19-1-2-19)30-26(14-21)3
    8-17-18-5-9-37-10-6-18/h1
    3-14,18-20,24H,1-12,15-17
    H2,(H2,29,35,36);
    WFZJNKMOAPOAFU-UHFFFAOYSA-N    		 N[S](=O)(=O)C1CCN(CC1)C(=O)C2CC3=C(C2)CN
    (C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; NS
    (=O)(=O)C1CCN(CC1)C(=O)C1CC=2CN(CC=2C1)C
    (=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(
    nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CC(C
    5)C(=O)N6CCC(CC6)S(=O)(=O)N    		 1-(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carbonyl)piperidine-4-sulfonamide
    47047
    XFP    		 6 C9 H19 B N O5 InChI=1S/C9H19BNO5/c12-9(
    13)8-7(4-2-6-11-8)3-1-5-1
    0(14,15)16/h7-8,11,14-16H
    ,1-6H2,(H,12,13)/q-1/t7-,
    8+/m1/s1;
    WAXQJKOVLQGAHJ-SFYZADRCSA-N    		 OC(C1C(CCCN1)CCC[B-](O)(O)O)=O; [B-](CCC
    C1CCCNC1C(=O)O)(O)(O)O; OC(=O)[CH]1NCCC[
    CH]1CCC[B-](O)(O)O; [B-](CCC[C@@H]1CCCN[
    C@@H]1C(=O)O)(O)(O)O; OC(=O)[C@H]1NCCC[C
    @H]1CCC[B-](O)(O)O    		 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    47048
    XFQ
    ZINC000255281944    		 1 C15 H18 O2 InChI=1S/C15H18O2/c1-10-5
    -4-6-11(2)8-14-15(13(16)7
    -10)12(3)9-17-14/h6-7,9H,
    4-5,8H2,1-3H3;
    XVOHELPNOXGRBQ-UHFFFAOYSA-N    		 CC1=CC(=O)c2c(C)coc2CC(=CCC1)C; Cc1coc2c
    1C(=O)C=C(CCC=C(C2)C)C; C\C1=C/C(=O)c2c(
    C)coc2C\C(=C/CC1)C    		 furanodienone;
    3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one
    47049
    XFR    		 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22+
    /m0/s1;
    AGWHKDXHVADVIY-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; 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)Sc2ccccc2; CC(C)
    C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH
    ](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@H](NC(
    =O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    47050
    XFS    		 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-5
    -7-17-15(9-12)16(11-19(21
    )22)18(25-17)8-6-13-3-2-4
    -14(10-13)20(23)24/h2-5,7
    ,9-10H,11H2,1H3,(H,21,22)
    (H,23,24);
    WONLGTPKYNWPCG-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)C
    C(=O)O; Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(
    CC(O)=O)c2c1; c1(cc(ccc1)C(O)=O)C#Cc2oc3
    c(c2CC(O)=O)cc(C)cc3    		 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    47051
    XFT
    CHEMBL5753447    		 1 C27 H30 Cl2 N6 O3 InChI=1S/C27H30Cl2N6O3/c2
    8-22-7-5-18(13-23(22)29)1
    5-30-25(36)16-35-17-31-24
    -8-6-20(14-21(24)26(35)37
    )33-9-11-34(12-10-33)27(3
    8)32-19-3-1-2-4-19/h5-8,1
    3-14,17,19H,1-4,9-12,15-1
    6H2,(H,30,36)(H,32,38);
    UWCUJOFCPOGYGA-UHFFFAOYSA-N    		 Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN
    (CC4)C(=O)NC5CCCC5)cc1Cl; O=C(NC1CCCC1)N
    1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(
    Cl)c3)C=Nc2cc1; c1cc(c(cc1CNC(=O)CN2C=Nc
    3ccc(cc3C2=O)N4CCN(CC4)C(=O)NC5CCCC5)Cl)
    Cl    		 N-cyclopentyl-4-[3-(2-{[(3,4-dichlorophenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-6-yl]piperazine-1-carboxamide
    47052
    XFU    		 14 C25 H24 F4 N4 O InChI=1S/C25H24F4N4O/c26-
    20-4-1-3-18(13-20)14-31-1
    2-9-22-21(16-31)23(34)33(
    24-30-10-2-11-32(22)24)15
    -17-5-7-19(8-6-17)25(27,2
    8)29/h1,3-8,13H,2,9-12,14
    -16H2;
    HVYZWRNDSSHYMR-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CN2CCC3=C(C2)C(=O)N(C4=NCCC
    N34)Cc5ccc(cc5)C(F)(F)F; Fc1cccc(CN2CCC3
    =C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCC
    N35)c1    		 5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one
    47053
    XFV
    ZINC000001674494    		 8 C3 H6 O2 S InChI=1S/C3H6O2S/c4-6(5)2
    -1-3-6/h1-3H2;
    FCFMKFHUNDYKEG-UHFFFAOYSA-N    		 O=S1(CCC1)=O; C1CS(=O)(=O)C1; O=[S]1(=O)
    CCC1    		 1lambda~6~-thietane-1,1-dione
    47054
    XFW
    ZINC000098209608    		 0 C5 H13 N3 O2 InChI=1S/C5H13N3O2/c6-3(5
    (9)10)1-2-4(7)8/h3-4H,1-2
    ,6-8H2,(H,9,10)/t3-/m0/s1;
    JBMDZSNFTLLGKG-VKHMYHEASA-N    		 O=C(O)C(N)CCC(N)N; NC(N)CC[CH](N)C(O)=O;
    C(CC(N)N)C(C(=O)O)N; C(CC(N)N)[C@@H](C(
    =O)O)N; NC(N)CC[C@H](N)C(O)=O    		 (2S)-2,5,5-tris(azanyl)pentanoic acid
    47055
    XFY    		 1 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-23
    -12-7-11(8-13(9-12)24-2)1
    9-16-17-21-18-10-22(17)15
    -6-4-3-5-14(15)20-16/h3-1
    0H,1-2H3,(H,19,20);
    UWXDWSPCLZGLPQ-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)Nc2c3nncn3c4ccccc4n2; CO
    c1cc(Nc2nc3ccccc3n4cnnc24)cc(OC)c1; COc1
    cc(cc(OC)c1)Nc1nc2ccccc2n2cnnc12    		 (10S)-N-(3,5-dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
    47056
    XFZ
    CHEMBL1644906
    ZINC000003160059    		 3 C10 H14 N8 InChI=1S/C10H14N8/c11-9(1
    2)17-15-5-7-2-1-3-8(4-7)6
    -16-18-10(13)14/h1-6H,(H4
    ,11,12,17)(H4,13,14,18)/b
    15-5+,16-6+;
    XMHHBYPIBVIERY-IAGONARPSA-N    		 NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1; c1cc(cc(
    c1)C=NN=C(N)N)C=NN=C(N)N; c1cc(cc(c1)/C=
    N/N=C(N)N)/C=N/N=C(N)N; NC(N)=N\N=C\c1cc
    cc(/C=N/N=C(N)N)c1    		 Bis-1,3-phenyl guanylhydrazon;
    2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
    47057
    XG0
    ZINC000000897240    		 1 C22 H24 Cl N3 O InChI=1S/C22H24ClN3O/c1-2
    5-13-4-5-18(12-14-25)26-2
    2(27)20-7-3-2-6-19(20)21(
    24-26)15-16-8-10-17(23)11
    -9-16/h2-3,6-11,18H,4-5,1
    2-15H2,1H3/t18-/m0/s1;
    MBUVEWMHONZEQD-SFHVURJKSA-N    		 CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(
    cc4)Cl; CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)c
    c3)c4ccccc4C2=O; Clc1ccc(cc1)CC1=NN(C(=O
    )c2ccccc21)C1CCCN(C)CC1; CN1CCC[C@@H](CC
    1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl; CN
    1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccc
    cc4C2=O    		 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
    47058
    XG1
    CHEMBL5400758
    ZINC000115621707    		 4 C14 H16 N4 InChI=1S/C14H16N4/c1-2-3-
    8-18-9-11-10-6-4-5-7-12(1
    0)16-14(15)13(11)17-18/h4
    -7,9H,2-3,8H2,1H3,(H2,15,
    16);
    BRUVQRFMAMBUDN-UHFFFAOYSA-N    		 n2c3c(c1cn(nc1c2N)CCCC)cccc3; CCCCn1cc2c
    3ccccc3nc(c2n1)N; CCCCn1cc2c3ccccc3nc(N)
    c2n1    		 2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
    47059
    XG2
    CHEMBL5787308    		 1 C15 H19 Cl N2 O InChI=1S/C15H19ClN2O/c1-1
    0-7-14(19-9-11-5-6-17-18-
    11)12(8-13(10)16)15(2,3)4
    /h5-8H,9H2,1-4H3,(H,17,18
    );
    FAVDADVSTHHSOU-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)OCc2cc[nH]n2; Cc1
    cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C; CC(C)(
    C)c1cc(Cl)c(C)cc1OCc1cc[NH]n1    		 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole
    47060
    XG3
    CHEMBL407217
    ZINC000001752617    		 10 C14 H9 Cl2 F3 N2 O2 InChI=1S/C14H9Cl2F3N2O2/c
    15-8-2-4-12(22)11(6-8)21-
    13(23)20-10-5-7(14(17,18)
    19)1-3-9(10)16/h1-6,22H,(
    H2,20,21,23);
    OUDXRNQPVSMGDW-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)
    Cl; Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)
    (F)F; Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(
    F)(F)F    		 N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
    47061
    XG4
    ZINC000032016794    		 128 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-10-13-8-7(9(18)14-10)12
    -3-16(8)6-1-4(17)5(27-6)2
    -26-29(19,20)15-30(21,22)
    28-31(23,24)25/h3-6,17H,1
    -2H2,(H2,23,24,25)(H3,11,
    13,14,18)(H3,15,19,20,21,
    22)/t4-,5+,6+/m0/s1;
    DWGAAFQEGIMTIA-KVQBGUIXSA-N    		 O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1
    c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C(O3)C
    OP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O
    )N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P
    @@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@
    H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](
    O)(O)=O)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[
    CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O
    )(O)=O)O3    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
    47062
    XG5
    CHEMBL5432193    		 2 C20 H26 N8 O6 InChI=1S/C20H26N8O6/c21-2
    6-25-12-1-2-15(16(7-12)28
    (33)34)23-5-3-13-8-22-9-1
    4(24-13)4-6-27-10-18(30)2
    0(32)19(31)17(27)11-29/h1
    -2,7-9,17-20,23,29-32H,3-
    6,10-11H2/t17-,18+,19-,20
    -/m1/s1;
    VRDSVTXDIGQKQB-IYWMVGAKSA-N    		 c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2
    cncc(n2)CCN3CC(C(C(C3CO)O)O)O; c1cc(c(cc
    1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)C
    CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O;
    OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2cncc(
    CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2;
    [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCc1
    cncc(CCN2CC(O)C(O)C(O)C2CO)n1; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CC
    Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2    		 (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
    47063
    XG6    		 1 C22 H22 F3 N5 O5 InChI=1S/C22H22F3N5O5/c23
    -22(24,25)35-16-4-1-14(2-
    5-16)12-34-20(32)30-9-7-2
    1(33,8-10-30)13-26-19(31)
    15-3-6-17-18(11-15)28-29-
    27-17/h1-6,11,33H,7-10,12
    -13H2,(H,26,31)(H,27,28,2
    9);
    BAKBMPGUDGLCHQ-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4
    c(c3)nn[nH]4)O)OC(F)(F)F; OC1(CCN(CC1)C(
    =O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[n
    H]nnc4c3; FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC
    C(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1    		 [4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
    47064
    XG7
    ZINC000003186216    		 2 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    -16(20-17(23)13-7-6-8-14(
    19)11-13)18(24)22(21(12)2
    )15-9-4-3-5-10-15/h3-11H,
    19H2,1-2H3,(H,20,23);
    LWAAUSFQUGYCJE-UHFFFAOYSA-N    		 CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccc
    cc3; CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)c3c
    ccc(c3)N    		 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide;
    3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
    47065
    XG8    		 1 C13 H14 N2 O3 S3 InChI=1S/C13H14N2O3S3/c14
    -11(8-19)13(16)15-21(17,1
    8)10-4-1-3-9(7-10)12-5-2-
    6-20-12/h1-7,11,19H,8,14H
    2,(H,15,16)/t11-/m0/s1;
    SSWPXZNBBMHIKF-NSHDSACASA-N    		 N[CH](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc
    cc2; c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CS)
    N)c2cccs2; SCC(N)C(=O)NS(=O)(=O)c1cccc(c
    1)c1cccs1; c1cc(cc(c1)S(=O)(=O)NC(=O)C(C
    S)N)c2cccs2; N[C@@H](CS)C(=O)N[S](=O)(=O
    )c1cccc(c1)c2sccc2    		 N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
    47066
    XG9    		 1 C16 H19 Cl N2 O InChI=1S/C16H19ClN2O/c1-1
    1-7-15(13(8-14(11)17)16(2
    ,3)4)20-9-12-5-6-18-10-19
    -12/h5-8,10H,9H2,1-4H3;
    PQGHKSKSASEMKX-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccncn2; CC(C)
    (C)c1cc(Cl)c(C)cc1OCc1ccncn1; Cc1cc(OCc2
    ccncn2)c(cc1Cl)C(C)(C)C    		 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine
    47067
    XGA
    ZINC000058639169    		 0 C14 H16 N5 O7 P InChI=1S/C14H16N5O7P/c15-
    14-17-7-2-9-8(1-6(7)13(21
    )18-14)16-5-19(9)12-3-10(
    20)11(26-12)4-25-27(22,23
    )24/h1-2,5,10-12,20H,3-4H
    2,(H2,22,23,24)(H3,15,17,
    18,21)/t10-,11+,12+/m0/s1;
    WZVWDCOJGSHXAJ-QJPTWQEYSA-N    		 c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)N
    =C(NC2=O)N; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)N=C(NC2=O)N; NC1
    =Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[
    C@@H](CO[P](O)(O)=O)O4; O=C2c3cc1ncn(c1c
    c3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O; NC1=
    Nc2cc3n(cnc3cc2C(=O)N1)[CH]4C[CH](O)[CH]
    (CO[P](O)(O)=O)O4    		 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    47068
    XGB
    ZINC000026898551    		 1 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-4-1-
    2-5-6(3-4)11-7(9)10-5/h1-
    3H,(H3,9,10,11);
    YLKNNXAMJFCCPY-UHFFFAOYSA-N    		 Nc1[nH]c2cc(Br)ccc2n1; c1cc2c(cc1Br)[nH]
    c(n2)N    		 6-bromo-1H-benzo[d]imidazol-2-amine;
    6-bromanyl-1H-benzimidazol-2-amine
    47069
    XGC    		 1 C15 H17 N3 O4 S2 InChI=1S/C15H17N3O4S2/c1-
    22-14-6-5-11(8-17-14)10-3
    -2-4-12(7-10)24(20,21)18-
    15(19)13(16)9-23/h2-8,13,
    23H,9,16H2,1H3,(H,18,19)/
    t13-/m0/s1;
    LQDUHWTWGXAMOC-ZDUSSCGKSA-N    		 COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(C
    S)N; COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=
    O)C(N)CS; COc1ccc(cn1)c2cccc(c2)S(=O)(=O
    )NC(=O)[C@H](CS)N; COc1ccc(cn1)c2cccc(c2
    )[S](=O)(=O)NC(=O)[CH](N)CS; COc1ccc(cn1
    )c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS    		 N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
    47070
    XGD
    CHEMBL5091326    		 1 C33 H32 N6 O5 S InChI=1S/C33H32N6O5S/c1-3
    8(2)33(41)26-10-7-9-24(21
    -26)25-14-15-30(44-3)31(2
    2-25)45(42,43)37-27-11-6-
    8-23(20-27)16-17-34-32(40
    )28-12-4-5-13-29(28)39-35
    -18-19-36-39/h4-15,18-22,
    37H,16-17H2,1-3H3,(H,34,4
    0);
    AMTAVIZAVFJXIJ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)
    Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC; N
    (C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3c
    c(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5; CO
    c1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3cc
    ccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C    		 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
    47071
    XGE
    CHEMBL447597
    ZINC000000967595    		 3 C10 H18 O InChI=1S/C10H18O/c1-8-4-6
    -9(7-5-8)10(2,3)11/h4,9,1
    1H,5-7H2,1-3H3/t9-/m1/s1;
    WUOACPNHFRMFPN-SECBINFHSA-N    		 CC1=CC[C@H](CC1)C(C)(C)O; CC1=CCC(CC1)C(
    C)(C)O; CC1=CC[CH](CC1)C(C)(C)O; CC1=CCC
    (CC1)C(O)(C)C    		 alpha-TERPINEOL;
    2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
    47072
    XGF
    CHEMBL1865566
    ZINC000016970345    		 1 C7 H5 Br N2 O InChI=1S/C7H5BrN2O/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    HMRSJGDFTOUVBW-UHFFFAOYSA-N    		 Nc1oc2ccc(Br)cc2n1; c1cc2c(cc1Br)nc(o2)N 5-bromobenzo[d]oxazol-2-amine;
    5-bromanyl-1,3-benzoxazol-2-amine
    47073
    XGG    		 2 C21 H20 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    -21(9-10-21)13-26-18-8-7-
    14(11-22-18)17-12-27-19(2
    3-17)15-5-3-4-6-16(15)20(
    24)25/h3-8,11-12H,2,9-10,
    13H2,1H3,(H,24,25);
    NMOXDKZFTLXESP-UHFFFAOYSA-N    		 CCC1(CC1)COc1ccc(cn1)c1csc(n1)c1ccccc1C(
    =O)O; CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4cc
    ccc4C(O)=O; CCC1(CC1)COc2ccc(cn2)c3csc(n
    3)c4ccccc4C(=O)O    		 (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid
    47074
    XGH
    CHEMBL4214210    		 4 C23 H23 F7 N2 O5 S2 InChI=1S/C23H23F7N2O5S2/c
    1-20(2,34)12-31-19(33)10-
    15-11-32(39(36,37)16-6-4-
    14(24)5-7-16)17-8-3-13(9-
    18(17)38-15)21(35,22(25,2
    6)27)23(28,29)30/h3-9,15,
    34-35H,10-12H2,1-2H3,(H,3
    1,33)/t15-/m0/s1;
    XUCORPNQMQOUMD-HNNXBMFYSA-N    		 CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F
    )(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O
    ; CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3; FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O
    )c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)
    F; CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)
    (F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O;
    CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3    		 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
    47075
    XGI    		 1 C22 H25 Cl N4 O3 InChI=1S/C22H25ClN4O3/c1-
    21(2,3)15-7-14(9-24)16(23
    )8-18(15)30-11-19-25-10-1
    7(26(19)4)20(28)27-6-5-22
    (27)12-29-13-22/h7-8,10H,
    5-6,11-13H2,1-4H3;
    CYYPKVUZNKPTRC-UHFFFAOYSA-N    		 Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=
    O)N3CCC34COC4; CC(C)(C)c1cc(c(cc1OCc2ncc
    (n2C)C(=O)N3CCC34COC4)Cl)C#N; O=C(N1CCC2
    1COC2)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)
    n1C    		 5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile
    47076
    XGJ    		 6 C2 H8 N4 InChI=1S/C2H8N4/c3-2-4-1-
    5-6-2/h2,4-6H,1,3H2/t2-/m
    1/s1;
    OKGXDOJTXCDXPH-UWTATZPHSA-N    		 NC1NNCN1; N[CH]1NCNN1; C1N[C@H](NN1)N; C
    1NC(NN1)N; N[C@H]1NCNN1    		 (3S)-1,2,4-triazolidin-3-amine
    47077
    XGK
    CHEMBL4087362    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; c1cc(ccc
    1/C=C/c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(/C
    =C/c2ccc(O)cc2)cc1; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (E)-4-(4-hydroxystyryl)benzoic acid;
    4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    47078
    XGL
    ZINC000058638777    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m0/s1;
    FOPKVDVUUHAUSX-BIIVOSGPSA-N    		 c1nc2c(n1[C@@H]3C[C@H]([C@@H](C=C3)COP(=
    O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3;
    c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C
    @@H](O)[C@H](CO[P](O)(O)=O)C=C3; O=P(O)(
    O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O    		 [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    47079
    XGM
    CHEMBL4303316
    ZINC000005298729    		 2 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2-3(5
    )4-6/h6H,2H2,1H3,(H,4,5);
    RSIPQHOWTCNEBI-UHFFFAOYSA-N    		 CCC(=O)NO N-hydroxypropanamide
    47080
    XGN
    CHEMBL5572023    		 3 C29 H34 F N3 O5 InChI=1S/C29H34FN3O5/c1-1
    8-12-21(30)13-19(2)28(18)
    38-25-7-6-20(29(3,4)36)14
    -22(25)23-17-32(5)26(34)1
    5-24(23)31-16-27(35)33-8-
    10-37-11-9-33/h6-7,12-15,
    17,31,36H,8-11,16H2,1-5H3;
    LOOFPBVYOVHBCL-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)N4CCOCC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC
    1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F
    )cc4C)C(C)(C)O    		 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
    47081
    XGO
    CHEMBL6012422    		 1 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c35-2
    7(17-5-7-23-25(9-17)31-32
    -30-23)33-10-19-20(11-33)
    22-13-34(12-21(19)22)28(3
    6)24-8-6-18(16-3-4-16)26(
    29-24)37-14-15-1-2-15/h5-
    9,15-16,19-22H,1-4,10-14H
    2,(H,30,31,32);
    DBRWJWIKNXFOGS-UHFFFAOYSA-N    		 O=C(N1C[CH]2[CH](C1)[CH]3CN(C[CH]23)C(=O
    )c4ccc(C5CC5)c(OCC6CC6)n4)c7ccc8[nH]nnc8
    c7; O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@
    @H]23)C(=O)c4ccc(C5CC5)c(OCC6CC6)n4)c7cc
    c8[nH]nnc8c7; c1cc2c(cc1C(=O)N3CC4C(C3)C
    5C4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8)n
    n[nH]2; O=C(c1ccc(C2CC2)c(OCC2CC2)n1)N1C
    C2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; c1
    cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[
    C@H]4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8
    )nn[nH]2    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(cyclopropylmethoxy)pyridin-2-yl]methanone
    47082
    XGP
    CHEMBL67622
    ZINC000003953999    		 6 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6+
    /m1/s1;
    HXXFSFRBOHSIMQ-DVKNGEFBSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O=P(O)(OC1OC(C(O)C(O)C1O)CO)O; C
    ([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(
    =O)(O)O)O)O)O)O; C(C1C(C(C(C(O1)OP(=O)(O
    )O)O)O)O)O; OC[C@H]1O[C@@H](O[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O    		 1-O-phosphono-beta-D-glucopyranose;
    1-O-phosphono-beta-D-glucose;
    1-O-phosphono-D-glucose;
    1-O-phosphono-glucose
    47083
    XGQ    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; OC(=O)c1
    ccc(\C=C/c2ccc(O)cc2)cc1; c1cc(ccc1/C=C\
    c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (Z)-4-(4-hydroxystyryl)benzoic acid;
    4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    47084
    XGR
    ZINC000058638778    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m1/s1;
    FOPKVDVUUHAUSX-PRJMDXOYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)C=C3; c1nc2c(n1C3CC(C(C=C3)
    COP(=O)(O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)C=C3    		 [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
    47085
    XGS
    ZINC000032628061    		 8 C2 H5 N O2 S InChI=1S/C2H5NO2S/c4-6(5)
    2-1-3-6/h3H,1-2H2;
    GNPXXOFTVXIOLF-UHFFFAOYSA-N    		 O=[S]1(=O)CCN1; O=S1(NCC1)=O; C1CS(=O)(=
    O)N1    		 1lambda~6~,2-thiazetidine-1,1-dione
    47086
    XGT    		 2 C17 H13 N O2 S InChI=1S/C17H13NO2S/c1-11
    -6-8-12(9-7-11)16-18-15(1
    0-21-16)13-4-2-3-5-14(13)
    17(19)20/h2-10H,1H3,(H,19
    ,20);
    PFTDCOAFFPGHPH-UHFFFAOYSA-N    		 O=C(O)c1ccccc1c1csc(n1)c1ccc(C)cc1; Cc1c
    cc(cc1)c2scc(n2)c3ccccc3C(O)=O; Cc1ccc(c
    c1)c2nc(cs2)c3ccccc3C(=O)O    		 (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid
    47087
    XGU
    ZINC000058638779    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    11-14-9-8(10(18)15-11)13-
    4-16(9)7-2-1-5(17)6(23-7)
    3-22-24(19,20)21/h4-7,17H
    ,1-3H2,(H2,19,20,21)(H3,1
    2,14,15,18)/t5-,6+,7+/m0/
    s1;
    AHHGXXBXJPSOJX-RRKCRQDMSA-N    		 O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(
    O)O)N; c1nc2c(n1[C@H]3CC[C@@H]([C@H](O3)
    COP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3CC[CH](O)[CH](CO[P](O)(O)=O
    )O3; c1nc2c(n1C3CCC(C(O3)COP(=O)(O)O)O)N
    =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
    47088
    XGV
    CHEMBL5170155
    ZINC000001621830    		 2 C4 H5 N3 InChI=1S/C4H5N3/c5-4-2-1-
    3-6-7-4/h1-3H,(H2,5,7);
    LETVJWLLIMJADE-UHFFFAOYSA-N    		 c1cc(nnc1)N; Nc1cccnn1; Nc1nnccc1 pyridazin-3-amine
    47089
    XGW
    CHEMBL5914478    		 1 C22 H24 F3 N5 O4 InChI=1S/C22H24F3N5O4/c23
    -22(24,25)34-17-4-1-13(2-
    5-17)12-33-21(32)30-10-15
    -8-29(9-16(15)11-30)20(31
    )14-3-6-18-19(7-14)27-28-
    26-18/h1-2,4-5,14-16H,3,6
    -12H2,(H,26,27,28);
    LSUVFNHPOQJAGY-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)C4CCc
    5c(nn[nH]5)C4)OC(F)(F)F; c1cc(ccc1COC(=O
    )N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5
    c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1ccc(c
    c1)COC(=O)N1CC2CN(CC2C1)C(=O)C1CCc2[NH]n
    nc2C1; FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3C
    N(C[C@H]3C2)C(=O)[C@@H]4CCc5[nH]nnc5C4)c
    c1; FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[C
    H]3C2)C(=O)[CH]4CCc5[nH]nnc5C4)cc1    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47090
    XGX
    CHEMBL485704
    ZINC000003971974    		 1 C28 H28 N4 O4 InChI=1S/C28H28N4O4/c1-4-
    17-5-11-21(23(13-17)27(34
    )32-20-9-6-18(7-10-20)25(
    29)30)22-12-8-19(14-24(22
    )28(35)36)26(33)31-15-16(
    2)3/h4-14,16H,1,15H2,2-3H
    3,(H3,29,30)(H,31,33)(H,3
    2,34)(H,35,36);
    FCTCJAGJUHHZDO-UHFFFAOYSA-N    		 CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c2ccc(cc2C
    (=O)Nc3ccc(cc3)C(=N)N)C=C; [H]/N=C(\c1cc
    c(cc1)NC(=O)c2cc(ccc2c3ccc(cc3C(=O)O)C(=
    O)NCC(C)C)C=C)/N; CC(C)CNC(=O)c1ccc(c(c1
    )C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N
    )=N; O=C(Nc1ccc(cc1)C(=N)N)c1cc(C=C)ccc1
    c1ccc(cc1C(=O)O)C(=O)NCC(C)C    		 (1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid;
    BCX2627
    47091
    XGY    		 1 C4 H11 N3 InChI=1S/C4H11N3/c1-7-2-4
    (5)6-3-7/h4,6H,2-3,5H2,1H
    3/t4-/m0/s1;
    VFALPSXHULBHMC-BYPYZUCNSA-N    		 CN1C[C@H](NC1)N; CN1CC(NC1)N; CN1CN[C@H]
    (N)C1; CN1CN[CH](N)C1    		 (4S)-1-methylimidazolidin-4-amine
    47092
    XGZ
    CHEMBL5268760
    ZINC000100066342    		 2 C17 H30 N2 O12 S InChI=1S/C17H30N2O12S/c1-
    4(21)18-5(3-32)16(29)19-7
    -9(23)8(22)6(2-20)30-17(7
    )31-15-13(27)11(25)10(24)
    12(26)14(15)28/h5-15,17,2
    0,22-28,32H,2-3H2,1H3,(H,
    18,21)(H,19,29)/t5-,6+,7+
    ,8+,9+,10-,11-,12+,13+,14
    +,15-,17+/m0/s1;
    MQBCDKMPXVYCGO-FQBKTPCVSA-N    		 CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[
    C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O
    )[C@H](O)[C@@H](O)[C@H](O)[C@H]2O; CC(=O
    )NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O
    )O)O)O)CO)O)O; CC(=O)NC(CS)C(=O)NC1C(O)C
    (O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O; CC(=O
    )N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](
    CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]2O; CC(=O)N[C@@H](CS)C(=O)N[C@@H]
    1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C
    @H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O    		 Mycothiol;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside
    47093
    XH0    		 1 C23 H28 F3 N7 O4 S3 InChI=1S/C23H28F3N7O4S3/c
    1-15-29-31-33(30-15)14-18
    -12-19(23(24,25)26)4-2-17
    (18)3-5-20(34)32-9-6-16(7
    -10-32)8-11-39(35)22-28-1
    3-21(38-22)40(27,36)37/h2
    ,4,12-13,16H,3,5-11,14H2,
    1H3,(H2,27,36,37)/t39-/m1
    /s1;
    FMZIUIFYMJWAEE-LDLOPFEMSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@
    ](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1;
    O=S(N)(=O)c1cnc(s1)S(=O)CCC1CCN(CC1)C(=O
    )CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn
    (n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)c4
    ncc(s4)S(=O)(=O)N)C(F)(F)F; Cc1nnn(Cc2cc
    (ccc2CCC(=O)N3CCC(CC3)CC[S](=O)c4sc(cn4)
    [S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n1)Cc2c
    c(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4ncc(
    s4)S(=O)(=O)N)C(F)(F)F    		 2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide
    47094
    XH1
    ZINC000001652952    		 2 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    6-4(5)7/h3H,1-2H3,(H3,5,6
    ,7);
    LZMATGARSSLFMQ-UHFFFAOYSA-N    		 CC(C)NC(N)=O; CC(C)NC(=O)N N-propan-2-ylurea
    47095
    XH2
    CHEMBL3233397
    ZINC000098209609    		 1 C9 H14 O6 InChI=1S/C9H14O6/c10-2-1-
    5-3-9(15,8(13)14)4-6(11)7
    (5)12/h3,6-7,10-12,15H,1-
    2,4H2,(H,13,14)/t6-,7-,9+
    /m1/s1;
    HVNZLWXJZRWNGG-BHNWBGBOSA-N    		 C1C(C(C(=CC1(C(=O)O)O)CCO)O)O; OCCC1=C[C
    @](O)(C[C@@H](O)[C@@H]1O)C(O)=O; C1[C@H]
    ([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O; O=C(
    O)C1(O)C=C(CCO)C(O)C(O)C1; OCCC1=C[C](O)
    (C[CH](O)[CH]1O)C(O)=O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
    47096
    XH3
    CHEMBL4177432    		 1 C15 H11 N3 O3 InChI=1S/C15H11N3O3/c19-1
    0-5-3-4-9(8-10)16-14-13(1
    5(20)21)17-11-6-1-2-7-12(
    11)18-14/h1-8,19H,(H,16,1
    8)(H,20,21);
    BGYMHNWAGXBGBJ-UHFFFAOYSA-N    		 OC(=O)c1nc2ccccc2nc1Nc3cccc(O)c3; c1ccc2
    c(c1)nc(c(n2)Nc3cccc(c3)O)C(=O)O    		 3-[(3-hydroxyphenyl)amino]quinoxaline-2-carboxylic acid
    47097
    XH4    		 3 C4 H10 N2 O InChI=1S/C4H10N2O/c7-3-4-
    1-2-5-6-4/h4-7H,1-3H2/t4-
    /m1/s1;
    FBDFRVVUQCCDAI-SCSAIBSYSA-N    		 OCC1NNCC1; C1CNNC1CO; OC[CH]1CCNN1; C1CN
    N[C@@H]1CO; OC[C@@H]1CCNN1    		 [(3R)-pyrazolidin-3-yl]methanol
    47098
    XH5
    ZINC000006481415    		 2 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c1-3-2-
    6-5(9)7-4(3)8/h3H,2H2,1H3
    ,(H2,6,7,8,9)/t3-/m0/s1;
    NBAKTGXDIBVZOO-VKHMYHEASA-N    		 C[C@H]1CNC(=O)NC1=O; O=C1NC(=O)C(C)CN1;
    CC1CNC(=O)NC1=O; C[CH]1CNC(=O)NC1=O    		 (5S)-5-methyl-1,3-diazinane-2,4-dione
    47099
    XH6
    CHEMBL6022872    		 1 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c1-1
    1(2)14-9-15(19)12(3)8-18(
    14)22-10-17-13-6-4-5-7-16
    (13)20-21-17/h4-9,11H,10H
    2,1-3H3,(H,20,21);
    HBOLFNCNYFBJGH-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)C)OCc2c3ccccc3[nH]n2;
    CC(C)c1cc(Cl)c(C)cc1OCc2n[nH]c3ccccc23;
    CC(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2ccccc21    		 3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-indazole
    47100
    XH7
    ZINC000034099551    		 3 C5 H8 O2 S InChI=1S/C5H8O2S/c6-5(7)4
    -1-2-8-3-4/h4H,1-3H2,(H,6
    ,7)/t4-/m0/s1;
    BSNQHVPRAPQLSW-BYPYZUCNSA-N    		 C1CSC[C@H]1C(=O)O; O=C(O)C1CSCC1; C1CSCC
    1C(=O)O; OC(=O)[CH]1CCSC1; OC(=O)[C@H]1C
    CSC1    		 (3R)-thiolane-3-carboxylic acid
    47101
    XH8
    CHEMBL4071836
    ZINC000584905751    		 7 C18 H20 N4 InChI=1S/C18H20N4/c19-18-
    8-7-16-6-5-15(11-17(16)22
    -18)13-21-10-2-4-14-3-1-9
    -20-12-14/h1,3,5-9,11-12,
    21H,2,4,10,13H2,(H2,19,22
    );
    SYLCHGGIDVOGEK-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1; c1cc(cnc
    1)CCCNCc2ccc3ccc(nc3c2)N    		 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
    47102
    XH9
    CHEMBL5571383    		 2 C19 H19 Cl N4 O InChI=1S/C19H19ClN4O/c20-
    18-10-17(12-22-13-18)19(2
    5)24-7-3-6-23(8-9-24)14-1
    6-5-2-1-4-15(16)11-21/h1-
    2,4-5,10,12-13H,3,6-9,14H
    2;
    VIHXPVLCTFBBEL-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )C#N; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccc
    cc3C#N    		 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile
    47103
    XHA    		 3 C18 H25 F3 N2 O4 InChI=1S/C18H25F3N2O4/c1-
    22-15(25)9-13-16(26)17(27
    )14(10-24)23(13)7-3-5-11-
    4-2-6-12(8-11)18(19,20)21
    /h2,4,6,8,13-14,16-17,24,
    26-27H,3,5,7,9-10H2,1H3,(
    H,22,25)/t13-,14-,16+,17-
    /m1/s1;
    CCWQIKVWFWMBMG-TXCZRRACSA-N    		 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO
    )N1CCCc2cccc(c2)C(F)(F)F; CNC(=O)CC1C(C(
    C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O; CNC(=O
    )C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc
    (c2)C(F)(F)F)CO)O)O; CNC(=O)C[CH]1[CH](O
    )[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F    		 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide
    47104
    XHB
    ZINC000004290144    		 2 C7 H3 F3 O InChI=1S/C7H3F3O/c8-4-1-6
    (9)5(3-11)7(10)2-4/h1-3H;
    KPJIEPBITZLHPQ-UHFFFAOYSA-N    		 Fc1cc(F)c(C=O)c(F)c1; O=Cc1c(F)cc(F)cc1F
    ; c1c(cc(c(c1F)C=O)F)F    		 2,4,6-trifluorobenzaldehyde
    47105
    XHC    		 1 C25 H22 Cl2 N2 O2 InChI=1S/C25H22Cl2N2O2/c1
    -16-3-8-20(9-4-16)25(2)23
    (30)29(24(31)28-25)15-18-
    7-12-22(27)19(14-18)13-17
    -5-10-21(26)11-6-17/h3-12
    ,14H,13,15H2,1-2H3,(H,28,
    31)/t25-/m0/s1;
    DQRPBPYBCXLUNW-VWLOTQADSA-N    		 Clc1ccc(cc1)Cc1cc(CN2C(=O)C(C)(NC2=O)c2c
    cc(C)cc2)ccc1Cl; Cc1ccc(cc1)C2(C(=O)N(C(
    =O)N2)Cc3ccc(c(c3)Cc4ccc(cc4)Cl)Cl)C; Cc
    1ccc(cc1)[C]2(C)NC(=O)N(Cc3ccc(Cl)c(Cc4c
    cc(Cl)cc4)c3)C2=O; Cc1ccc(cc1)[C@]2(C)NC
    (=O)N(Cc3ccc(Cl)c(Cc4ccc(Cl)cc4)c3)C2=O;
    Cc1ccc(cc1)[C@]2(C(=O)N(C(=O)N2)Cc3ccc(
    c(c3)Cc4ccc(cc4)Cl)Cl)C    		 (5S)-3-({4-chloro-3-[(4-chlorophenyl)methyl]phenyl}methyl)-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
    47106
    XHD
    CHEMBL2333142
    ZINC000001504306    		 15 C3 H4 N2 O InChI=1S/C3H4N2O/c4-2-1-3
    (5)6/h1H2,(H2,5,6);
    DGJMPUGMZIKDRO-UHFFFAOYSA-N    		 C(C#N)C(=O)N; N#CCC(N)=O; NC(=O)CC#N 2-cyanoacetamide
    47107
    XHE
    CHEMBL5569499    		 3 C28 H32 F N3 O4 InChI=1S/C28H32FN3O4/c1-1
    6-10-19(29)11-17(2)27(16)
    36-24-9-6-18(28(3,4)35)12
    -21(24)22-15-32(5)26(34)1
    3-23(22)30-14-25(33)31-20
    -7-8-20/h6,9-13,15,20,30,
    35H,7-8,14H2,1-5H3,(H,31,
    33);
    MPIHILGEFGFWAJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)NC4CC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC1=
    O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4
    C)C(C)(C)O    		 ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
    47108
    XHF
    CHEMBL5435227    		 2 C13 H12 Br2 N2 O InChI=1S/C13H12Br2N2O/c1-
    7-10(8(2)17-16-7)4-3-9-5-
    11(14)13(18)12(15)6-9/h3-
    6,18H,1-2H3,(H,16,17)/b4-
    3+;
    XZGHAJHJHNISEB-ONEGZZNKSA-N    		 Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
    ; Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
    ; Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
    ; Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2;
    Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br    		 2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
    47109
    XHG    		 2 C5 H11 N O InChI=1S/C5H11NO/c6-4-5-2
    -1-3-7-5/h5H,1-4,6H2;
    YNOGYQAEJGADFJ-UHFFFAOYSA-N    		 NC[CH]1CCCO1; NCC1OCCC1; NC[C@H]1CCCO1;
    C1CC(OC1)CN; C1C[C@@H](OC1)CN    		 1-[(2R)-oxolan-2-yl]methanamine
    47110
    XHH    		 1 C19 H19 Cl N4 O2 InChI=1S/C19H19ClN4O2/c20
    -16-4-3-14-17(23-24-18(14
    )22-16)12-9-15(11-1-2-11)
    19(21-10-12)26-13-5-7-25-
    8-6-13/h3-4,9-11,13H,1-2,
    5-8H2,(H,22,23,24);
    SDOCKGPDLILXOI-UHFFFAOYSA-N    		 c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)
    C5CC5)Cl; Clc1ccc2c([nH]nc2c3cnc(OC4CCOC
    C4)c(c3)C5CC5)n1; Clc1ccc2c(n1)[NH]nc2c1
    cc(c(nc1)OC1CCOCC1)C1CC1    		 (3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine
    47111
    XHI
    CHEMBL2139833
    ZINC000008581628    		 1 C7 H5 Br N2 O InChI=1S/C7H5BrN2O/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H2,9,10);
    APUYIVHTTCCVMF-UHFFFAOYSA-N    		 c1cc2c(cc1Br)oc(n2)N; Nc1oc2cc(Br)ccc2n1 6-bromanyl-1,3-benzoxazol-2-amine
    47112
    XHJ    		 5 C3 H9 N3 InChI=1S/C3H9N3/c4-3-1-2-
    5-6-3/h3,5-6H,1-2,4H2/t3-
    /m0/s1;
    LVMKSXJAVMOGQR-VKHMYHEASA-N    		 NC1NNCC1; C1CNNC1N; C1CNN[C@@H]1N; N[CH]
    1CCNN1; N[C@@H]1CCNN1    		 (3S)-pyrazolidin-3-amine
    47113
    XHK    		 1 C13 H15 Cl N4 O InChI=1S/C13H15ClN4O/c1-1
    8-8-16-12(11(14)13(18)19)
    17-10-4-2-9(3-5-10)6-7-15
    /h2-5,8,17H,6-7,15H2,1H3;
    SGIPWPOFBZCITE-UHFFFAOYSA-N    		 ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1; CN1C=
    NC(=C(C1=O)Cl)Nc2ccc(cc2)CCN; CN1C=NC(=C
    (Cl)C1=O)Nc2ccc(CCN)cc2    		 6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
    47114
    XHL    		 2 C16 H18 Cl N5 O2 InChI=1S/C16H18ClN5O2/c1-
    10(23)22-8-6-11(7-9-22)14
    -15(16(24)21-19-14)20-18-
    13-4-2-12(17)3-5-13/h2-5,
    11,15H,6-9H2,1H3,(H,21,24
    )/b20-18+;
    ZVRZZOUKHHKXIN-CZIZESTLSA-N    		 CC(=O)N1CCC(CC1)C2=NNC(=O)C2N=Nc3ccc(cc3
    )Cl; CC(=O)N1CCC(CC1)C2=NNC(=O)[C@H]2/N=
    N/c3ccc(cc3)Cl; CC(=O)N1CCC(CC1)C1=NNC(=
    O)C1/N=N/c1ccc(Cl)cc1; CC(=O)N1CCC(CC1)C
    2=NNC(=O)[CH]2N=Nc3ccc(Cl)cc3; CC(=O)N1C
    CC(CC1)C2=NNC(=O)[C@H]2N=Nc3ccc(Cl)cc3    		 (4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
    47115
    XHM
    CHEMBL4754671    		 4 C26 H24 F N5 InChI=1S/C26H24FN5/c1-18-
    4-3-5-24(27)26(18)23-15-2
    5-20(14-19(23)16-28)17-29
    -32(25)22-8-6-21(7-9-22)3
    1-12-10-30(2)11-13-31/h3-
    9,14-15,17H,10-13H2,1-2H3;
    YCDUCYZVJNKJTL-UHFFFAOYSA-N    		 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5
    CCN(CC5)C)F; CN1CCN(CC1)c2ccc(cc2)n3ncc4
    cc(C#N)c(cc34)c5c(C)cccc5F; c1(cc2c(cc1C
    #N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)
    F    		 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
    47116
    XHN
    CHEMBL5562706    		 9 C31 H38 F N3 O5 InChI=1S/C31H38FN3O5/c1-1
    8-12-21(32)13-19(2)30(18)
    40-27-11-6-20(31(3,4)39)1
    4-24(27)25-17-35(5)29(38)
    15-26(25)33-16-28(37)34-2
    2-7-9-23(36)10-8-22/h6,11
    -15,17,22-23,33,36,39H,7-
    10,16H2,1-5H3,(H,34,37)/t
    22-,23-;
    AYFFWGHTVVFMSI-YHBQERECSA-N    		 CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC
    2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O; Cc
    1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O
    )NC4CCC(CC4)O)C)C(C)(C)O)C)F; CN1C=C(C(=
    CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc
    (ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O    		 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide
    47117
    XHO
    CHEMBL1357016
    ZINC000095619101    		 1 C24 H33 N3 O4 InChI=1S/C24H33N3O4/c1-18
    -7-6-8-19(2)24(18)25-23(2
    9)16-27-13-11-26(12-14-27
    )15-20(28)17-31-22-10-5-4
    -9-21(22)30-3/h4-10,20,28
    H,11-17H2,1-3H3,(H,25,29)
    /t20-/m1/s1;
    XKLMZUWKNUAPSZ-HXUWFJFHSA-N    		 Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3
    OC)O)C; Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H
    ](COc3ccccc3OC)O)C; COc1ccccc1OC[C@H](O)
    CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C; COc1cccc
    c1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3
    C; OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc
    1ccccc1OC    		 (R)-ranolazine;
    N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
    47118
    XHP
    ZINC000095921349    		 10 C7 H7 N5 O InChI=1S/C7H7N5O/c1-3-2-9
    -5-4(10-3)6(13)12-7(8)11-
    5/h1-2H2,(H3,8,9,11,12,13
    );
    CHIXTMVYEYYHIG-UHFFFAOYSA-N    		 NC1=NC2=NCC(=C)N=C2C(=O)N1; O=C1C2=N\C(=
    C)CN=C2N=C(N)N1; C=C1CN=C2C(=N1)C(=O)NC(
    =N2)N    		 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
    47119
    XHQ    		 1 C21 H19 Cl2 N5 O4 InChI=1S/C21H19Cl2N5O4/c2
    2-14-3-12(4-15(23)6-14)8-
    31-20(30)28-10-21(11-28)7
    -16(9-32-21)24-19(29)13-1
    -2-17-18(5-13)26-27-25-17
    /h1-6,16H,7-11H2,(H,24,29
    )(H,25,26,27);
    OAHNIUIHQZJKPW-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N[C@H]3CC4(CN(C4)C(=O)OCc
    5cc(cc(c5)Cl)Cl)OC3)[nH]nn2; Clc1cc(Cl)c
    c(COC(=O)N2CC3(C[CH](CO3)NC(=O)c4ccc5nn[
    nH]c5c4)C2)c1; Clc1cc(cc(Cl)c1)COC(=O)N1
    CC2(C1)CC(NC(=O)c1ccc3nn[NH]c3c1)CO2; Cl
    c1cc(Cl)cc(COC(=O)N2CC3(C[C@@H](CO3)NC(=
    O)c4ccc5nn[nH]c5c4)C2)c1; c1cc2c(cc1C(=O
    )NC3CC4(CN(C4)C(=O)OCc5cc(cc(c5)Cl)Cl)OC
    3)[nH]nn2    		 (3,5-dichlorophenyl)methyl (7R)-7-[(1H-benzotriazole-6-carbonyl)amino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
    47120
    XHR    		 2 C14 H30 N4 O3 InChI=1S/C14H30N4O3/c15-1
    8-17-8-6-4-2-1-3-5-7-16-1
    2-9-13(20)14(21)11(12)10-
    19/h11-14,16,19-21H,1-10H
    2,(H2,15,17)/t11-,12-,13+
    ,14+/m0/s1;
    FSGISNCKTQXBRQ-IGQOVBAYSA-N    		 C1C(C(C(C1O)O)CO)NCCCCCCCCN=NN; NN=NCCCC
    CCCCN[CH]1C[CH](O)[CH](O)[CH]1CO; C1[C@@
    H]([C@@H]([C@H]([C@@H]1O)O)CO)NCCCCCCCCN
    =NN; NN=NCCCCCCCCN[C@H]1C[C@@H](O)[C@H](
    O)[C@H]1CO    		 (1R,2R,3R,4S)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol
    47121
    XHS
    CHEMBL4760447    		 2 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-28
    -9-11-29(12-10-28)21-7-4-
    8-22(27-21)30-19-13-18(25
    -14-16(19)15-26-30)23-17(
    24)5-3-6-20(23)31-2/h3-8,
    13-15H,9-12H2,1-2H3;
    KAOYHQWWTGUIBS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; COc1cccc(F)c1c2cc3n(ncc3cn2)c
    4cccc(n4)N5CCN(C)CC5; CN1CCN(CC1)c2cccc(
    n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5    		 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
    47122
    XHT    		 2 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-7-22-23(8-17(16)2)5
    2-27(55)10-21(19-5-4-6-20
    (9-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25+,26-,27-,29-,30-,31-,3
    5-,40+/m1/s1;
    JRKGMKMIFCZHIM-MLZWWOTBSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)N
    c9nnc(s9)C)O; Cc1cc2c(cc1C)N3[C@@H](C[C@
    @H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@H]
    ([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)
    O)c8cccc(c8)C(=O)Nc9nnc(s9)C)O; Cc1sc(NC
    (=O)c2cccc(c2)[C@H]3C[C@@H](O)N4c5cc(C)c
    (C)cc5N(C[C@H](O)[C@@H](O)[C@@H](O)CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O
    )[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=
    O)[C@@]349)nn1; Cc1sc(NC(=O)c2cccc(c2)[C
    H]3C[CH](O)N4c5cc(C)c(C)cc5N(C[CH](O)[CH
    ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C9
    =NC(=O)NC(=O)[C]349)nn1; Cc1nnc(NC(=O)c2
    cccc(c2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(
    O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(
    N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
    47123
    XHU
    CHEMBL5851792    		 1 C23 H16 Cl F N4 O2 InChI=1S/C23H16ClFN4O2/c2
    4-19-10-22(30-12-21-16-2-
    1-7-27-23(16)29-28-21)18(
    8-13(19)11-26)17-9-15(5-6
    -20(17)25)31-14-3-4-14/h1
    -2,5-10,14H,3-4,12H2,(H,2
    7,28,29);
    IOUGAUHAXLNXLM-UHFFFAOYSA-N    		 c1cc2c(n[nH]c2nc1)COc3cc(c(cc3c4cc(ccc4F
    )OC5CC5)C#N)Cl; Fc1ccc(OC2CC2)cc1c3cc(C#
    N)c(Cl)cc3OCc4n[nH]c5ncccc45; Fc1ccc(OC2
    CC2)cc1c1cc(C#N)c(Cl)cc1OCc1n[NH]c2ncccc
    21    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    47124
    XHV
    CHEMBL4779011    		 4 C24 H24 F N5 O InChI=1S/C24H24FN5O/c1-28
    -10-12-29(13-11-28)18-6-8
    -19(9-7-18)30-22-14-21(26
    -15-17(22)16-27-30)24-20(
    25)4-3-5-23(24)31-2/h3-9,
    14-16H,10-13H2,1-2H3;
    AKYAXKVIYVHHNH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; CN1CCN(CC1)c2ccc(cc2)n3c5c(cn
    3)cnc(c4c(cccc4F)OC)c5; COc1cccc(F)c1c2c
    c3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5    		 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
    47125
    XHW
    CHEMBL5574998    		 2 C18 H19 Cl2 N3 O InChI=1S/C18H19Cl2N3O/c19
    -16-10-15(11-21-12-16)18(
    24)23-7-3-6-22(8-9-23)13-
    14-4-1-2-5-17(14)20/h1-2,
    4-5,10-12H,3,6-9,13H2;
    PQQKYBGBGWHEEP-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )Cl; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3cccc
    c3Cl    		 (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
    47126
    XHX    		 2 C17 H20 N4 O S InChI=1S/C17H20N4OS/c1-10
    -20-21-17(23-10)19-16(22)
    12-5-2-4-11(8-12)14-9-15(
    14)18-13-6-3-7-13/h2,4-5,
    8,13-15,18H,3,6-7,9H2,1H3
    ,(H,19,21,22)/t14-,15+/m1
    /s1;
    HQRYNOVKRKLADI-CABCVRRESA-N    		 Cc1nnc(s1)NC(=O)c2cccc(c2)C3CC3NC4CCC4;
    Cc1nnc(s1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3
    NC4CCC4; Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH
    ]3NC4CCC4)nn1; Cc1nnc(NC(=O)c2cccc(c2)C2
    CC2NC2CCC2)s1; Cc1sc(NC(=O)c2cccc(c2)[C@
    H]3C[C@@H]3NC4CCC4)nn1    		 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
    47127
    XHY    		 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-2
    -8-17-15(10-12)16(11-19(2
    1)22)18(25-17)9-5-13-3-6-
    14(7-4-13)20(23)24/h2-4,6
    -8,10H,11H2,1H3,(H,21,22)
    (H,23,24);
    ZUPRDSGKERROAH-UHFFFAOYSA-N    		 c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc
    (C)cc3; Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(
    CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3cc
    c(cc3)C(=O)O)CC(=O)O    		 4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    47128
    XHZ    		 1 C13 H8 O2 InChI=1S/C13H8O2/c1-2-9-3
    -5-11-10(7-9)4-6-13(15)12
    (11)8-14/h1,3-8,15H;
    ZGPOBGPUMFLBIQ-UHFFFAOYSA-N    		 C#Cc1cc2ccc(O)c(C=O)c2cc1; C#Cc1ccc2c(c1
    )ccc(c2C=O)O; Oc1ccc2cc(ccc2c1C=O)C#C    		 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
    47129
    XI0
    CHEMBL5566255    		 2 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c1-1
    3-8-14(12-20-11-13)9-18(2
    2)21-7-3-6-17(21)15-4-2-5
    -16(19)10-15/h2,4-5,8,10-
    12,17H,3,6-7,9H2,1H3/t17-
    /m0/s1;
    KKNJQFHEHQASFG-KRWDZBQOSA-N    		 Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)
    c1; Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c
    1    		 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
    47130
    XI1
    CHEMBL3818307    		 1 C14 H14 Cl F3 N2 O3 S InChI=1S/C14H14ClF3N2O3S/
    c15-13-7-12(4-1-9(13)8-19
    )23-11-5-2-10(3-6-11)20-2
    4(21,22)14(16,17)18/h1,4,
    7,10-11,20H,2-3,5-6H2/t10
    -,11-;
    AMFHXCAGSKYZAM-XYPYZODXSA-N    		 c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)
    Cl)C#N; FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@
    H](CC1)Oc2ccc(C#N)c(Cl)c2; FC(F)(F)[S](=
    O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c
    2    		 N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    47131
    XI2
    CHEMBL1236810
    ZINC000058638964    		 1 C15 H15 F2 N5 O3 S InChI=1S/C15H15F2N5O3S/c1
    -8(7-26(2,23)24)19-13-10-
    6-18-15(20-14(10)22-21-13
    )25-12-4-3-9(16)5-11(12)1
    7/h3-6,8H,7H2,1-2H3,(H2,1
    8,19,20,21,22)/t8-/m1/s1;
    BIWWSRSPBBUSCN-MRVPVSSYSA-N    		 C[C@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc
    3ccc(cc3F)F; C[C@H](C[S](C)(=O)=O)Nc1n[n
    H]c2nc(Oc3ccc(F)cc3F)ncc12; Fc3ccc(Oc1nc
    c2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3; CC(C
    S(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3
    F)F; C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc
    3ccc(F)cc3F)ncc12    		 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
    47132
    XI3
    CHEMBL5401616    		 2 C27 H25 F N6 O S InChI=1S/C27H25FN6OS/c1-1
    7-4-6-21(12-23(17)28)34-1
    5-22-25(32-34)30-16-31-26
    (22)33-9-2-3-20(14-33)27(
    35)29-13-18-5-7-24-19(11-
    18)8-10-36-24/h4-8,10-12,
    15-16,20H,2-3,9,13-14H2,1
    H3,(H,29,35)/t20-/m0/s1;
    LQSRIPAMJVTBAV-FQEVSTJZSA-N    		 Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=
    O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F)n2cc3c(
    ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n
    2; Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCC[C@@H
    ](C4)C(=O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F
    )n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2cc
    sc2cc1; Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@
    @H](C4)C(=O)NCc5ccc6sccc6c5)n2    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
    47133
    XI4    		 1 C22 H21 F N4 O3 InChI=1S/C22H21FN4O3/c1-3
    -14-6-7-18(29-12-19-25-26
    -22(28)27(19)2)21(20(14)2
    3)30-17-9-13(11-24)8-16(1
    0-17)15-4-5-15/h6-10,15H,
    3-5,12H2,1-2H3,(H,26,28);
    QHASOOWXXHEDDT-UHFFFAOYSA-N    		 CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4
    =NNC(=O)N4C; N#Cc1cc(cc(c1)C1CC1)Oc1c(OC
    C2=NNC(=O)N2C)ccc(CC)c1F; CCc1ccc(OCC2=N
    NC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F    		 3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile
    47134
    XI5    		 1 C19 H29 N2 O6 P InChI=1S/C19H29N2O6P/c1-1
    1(2)10-16(28(25,26)27)18(
    23)21-17(12(3)4)19(24)20-
    15-8-6-14(7-9-15)13(5)22/
    h6-9,11-12,16-17H,10H2,1-
    5H3,(H,20,24)(H,21,23)(H2
    ,25,26,27)/t16-,17-/m0/s1;
    NDYKWZBIJQYUHB-IRXDYDNUSA-N    		 CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(
    =O)C)P(=O)(O)O; CC(C)C[C@@H](C(=O)NC(C(C
    )C)C(=O)Nc1ccc(cc1)C(=O)C)P(=O)(O)O; CC(
    C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc
    (cc1)C(C)=O)[P](O)(O)=O; CC(C)C[CH](C(=O
    )N[CH](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](
    O)(O)=O    		 [(2~{S})-1-[[1-[(4-ethanoylphenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
    47135
    XI6
    CHEMBL154745
    ZINC000021290121    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c13-1
    2-9-7(1-2-14-12)16(5-15-9
    )8-3-6(4-17)10(18)11(8)19
    /h1-3,5,8,10-11,17-19H,4H
    2,(H2,13,14)/t8-,10-,11+/
    m1/s1;
    OMKHWTRUYNAGFG-IEBDPFPHSA-N    		 c1cnc(c2c1n(cn2)[C@@H]3C=C([C@H]([C@H]3O
    )O)CO)N; c1cnc(c2c1n(cn2)C3C=C(C(C3O)O)C
    O)N; Nc1nccc2n(cnc12)[C@@H]3C=C(CO)[C@@H
    ](O)[C@H]3O; Nc1nccc2n(cnc12)[CH]3C=C(CO
    )[CH](O)[CH]3O    		 DZNep;
    (1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol;
    3-Deazaneplanocin
    47136
    XI7
    CHEMBL19332
    ZINC000012375863    		 20 C10 H8 O4 InChI=1S/C10H8O4/c11-8(6-
    9(12)10(13)14)7-4-2-1-3-5
    -7/h1-5H,6H2,(H,13,14);
    JGKFWCXVYCDKDU-UHFFFAOYSA-N    		 O=C(c1ccccc1)CC(=O)C(=O)O; OC(=O)C(=O)CC
    (=O)c1ccccc1; c1ccc(cc1)C(=O)CC(=O)C(=O)
    O    		 2-4-DIOXO-4-PHENYLBUTANOIC ACID
    47137
    XI8    		 1 C25 H26 Cl2 N4 O3 InChI=1S/C25H26Cl2N4O3/c1
    -16(32)30-9-7-18(8-10-30)
    19-4-6-23-28-13-20(25(34)
    31(23)15-19)12-24(33)29(2
    )14-17-3-5-21(26)22(27)11
    -17/h3-6,11,13,15,18H,7-1
    0,12,14H2,1-2H3;
    MPYRGYCVCBKWMZ-UHFFFAOYSA-N    		 O=C(C)N1CCC(CC1)C=1C=CC2=NC=C(CC(=O)N(C)
    Cc3ccc(Cl)c(Cl)c3)C(=O)N2C=1; CN(Cc1ccc(
    Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C
    4CCN(CC4)C(C)=O; CC(=O)N1CCC(CC1)C2=CN3C
    (=NC=C(C3=O)CC(=O)N(C)Cc4ccc(c(c4)Cl)Cl)
    C=C2    		 2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
    47138
    XI9
    CHEMBL4541449    		 2 C8 H8 N6 InChI=1S/C8H8N6/c1-3-2-5-
    6(4(1)3)9-10-7(5)8-11-13-
    14-12-8/h3-4H,1-2H2,(H,9,
    10)(H,11,12,13,14)/t3-,4-
    /m1/s1;
    DKSPRNJUDCWTID-QWWZWVQMSA-N    		 [NH]1nc(c2nnn[NH]2)c2CC3CC3c12; C1c2c(n[
    nH]c2C3C1C3)c4[nH]nnn4; C1[CH]2Cc3c([nH]
    nc3c4[nH]nnn4)[CH]12; C1c2c(n[nH]c2[C@H]
    3[C@@H]1C3)c4[nH]nnn4; C1[C@@H]2Cc3c([nH
    ]nc3c4[nH]nnn4)[C@H]12    		 (3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
    47139
    XIA    		 2 C17 H22 O4 InChI=1S/C17H22O4/c1-11(2
    )5-4-8-17(3)15(18)10-13-9
    -12(16(19)20)6-7-14(13)21
    -17/h5-7,9,15,18H,4,8,10H
    2,1-3H3,(H,19,20)/t15-,17
    +/m0/s1;
    ZBMFQFAGMKFJIS-DOTOQJQBSA-N    		 CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
    ; CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)
    O)O)C)C; CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O
    )O)C)C; CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@
    @H]1O)C(O)=O    		 (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid;
    xiamenmycin B
    47140
    XIB
    ZINC000004762089    		 28 C20 H22 N2 O6 InChI=1S/C20H22N2O6/c1-13
    (19(25)26)21-18(24)17(11-
    14-7-9-16(23)10-8-14)22-2
    0(27)28-12-15-5-3-2-4-6-1
    5/h2-10,13,17,23H,11-12H2
    ,1H3,(H,21,24)(H,22,27)(H
    ,25,26)/t13-,17+/m1/s1;
    LKRYTYVDKGHSPS-DYVFJYSZSA-N    		 C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
    C(=O)OCc2ccccc2; C[C@@H](NC(=O)[C@H](Cc1
    ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O; CC(C(
    =O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2cccc
    c2; C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)
    OCc2ccccc2)C(O)=O; Oc1ccc(CC(NC(=O)OCc2c
    cccc2)C(=O)NC(C)C(=O)O)cc1    		 N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
    47141
    XIC
    CHEMBL4167428
    ZINC000000837369    		 1 C18 H18 Cl2 N2 O3 S InChI=1S/C18H18Cl2N2O3S/c
    19-15-12-16(20)17(26(24,2
    5)22-9-5-2-6-10-22)11-14(
    15)18(23)21-13-7-3-1-4-8-
    13/h1,3-4,7-8,11-12H,2,5-
    6,9-10H2,(H,21,23);
    KENJNQGKULJCIX-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2cc(c(cc2Cl)Cl)S(=O)(=O
    )N3CCCCC3; Clc1cc(Cl)c(cc1C(=O)Nc2ccccc2
    )[S](=O)(=O)N3CCCCC3; O=S(=O)(c1cc(C(=O)
    Nc2ccccc2)c(Cl)cc1Cl)N1CCCCC1    		 2,4-dichloro-N-phenyl-5-(piperidine-1-sulfonyl)benzamide
    47142
    XID    		 1 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    2(8)4(22-26(12,13)14)6(24
    -28(18,19)20)5(23-27(15,1
    6)17)3(1)21-25(9,10)11/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2-,3+,4+,5-,6-/
    m1/s1;
    MRVYFOANPDTYBY-DSMIOISRSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)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[P](O)(O)=O; [C@H]1([C@H]
    ([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)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[P
    ](O)(O)=O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O)
    C(O)C(OP(=O)(O)O)C1OP(=O)(O)O    		 (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
    47143
    XIE
    CHEMBL268493
    DB15905
    ZINC000000158588    		 2 C6 H5 N O InChI=1S/C6H5NO/c8-5-6-2-
    1-3-7-4-6/h1-5H;
    QJZUKDFHGGYHMC-UHFFFAOYSA-N    		 O=Cc1cccnc1; c1cc(cnc1)C=O Nicotinaldehyde;
    NICOTINALDEHYDE
    47144
    XIF
    ZINC000005847923    		 3 C5 H11 N O2 InChI=1S/C5H11NO2/c7-4-1-
    2-6-3-5(4)8/h4-8H,1-3H2/t
    4-,5-/m1/s1;
    IZXWMVPZODQBRB-RFZPGFLSSA-N    		 C1CNCC(C1O)O; C1CNC[C@H]([C@@H]1O)O; O[C
    H]1CCNC[CH]1O; OC1CCNCC1O; O[C@@H]1CCNC[
    C@H]1O    		 PIPERIDINE-3,4-DIOL;
    XYLOSE-DERIVED ISOFAGOMINE
    47145
    XIG
    CHEMBL596434
    ZINC000049762051    		 2 C34 H29 N O8 InChI=1S/C34H29NO8/c1-43-
    24-15-13-22(14-16-24)21-1
    1-9-20(10-12-21)19-35(30-
    8-4-6-23-5-2-3-7-25(23)30
    )31(36)26-17-28(33(39)40)
    29(34(41)42)18-27(26)32(3
    7)38/h2-3,5,7,9-18,30H,4,
    6,8,19H2,1H3,(H,37,38)(H,
    39,40)(H,41,42)/t30-/m0/s
    1;
    RDVWBTCVLAKXDT-PMERELPUSA-N    		 COc1ccc(cc1)c2ccc(cc2)CN(C3CCCc4c3cccc4)
    C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; COc
    1ccc(cc1)c2ccc(cc2)CN([C@H]3CCCc4c3cccc4
    )C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; CO
    c1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=
    O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2; CO
    c1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(
    =O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2    		 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
    47146
    XIH
    DB08743
    ZINC000003839213    		 5 C20 H23 N7 O2 InChI=1S/C20H23N7O2/c1-24
    -17-16(18(28)25(2)20(24)2
    9)27(11-14-7-4-3-6-13(14)
    10-21)19(23-17)26-9-5-8-1
    5(22)12-26/h3-4,6-7,15H,5
    ,8-9,11-12,22H2,1-2H3/t15
    -/m1/s1;
    XJNKUWDMCBZMTG-OAHLLOKOSA-N    		 N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)
    N(C4=O)C)C; CN1c2c(n(c(n2)N3CCC[C@H](C3)
    N)Cc4ccccc4C#N)C(=O)N(C1=O)C; CN1c2c(n(c
    (n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O
    )C; CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc
    4ccccc4C#N)c2C1=O; CN1C(=O)N(C)c2nc(N3CC
    C[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O    		 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
    47147
    XII    		 1 C6 H12 O5 InChI=1S/C6H12O5/c1-6(11,
    2-4(7)8)3-5(9)10/h4,7-8,1
    1H,2-3H2,1H3,(H,9,10)/t6-
    /m1/s1;
    LENSSSSJMZWHIU-ZCFIWIBFSA-N    		 C[C@@](CC(O)O)(CC(=O)O)O; OC(=O)CC(O)(C)
    CC(O)O; C[C@@](O)(CC(O)O)CC(O)=O; CC(CC(
    O)O)(CC(=O)O)O; C[C](O)(CC(O)O)CC(O)=O    		 (3R)-3,5,5-trihydroxy-3-methylpentanoic acid
    47148
    XIJ    		 1 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h3-1
    0H,1-2,16H2,(H,17,18);
    NREZGNFGGZQWII-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)N)C(=O)O; Nc1ccc(CC
    c2ccc(cc2)C(O)=O)cc1    		 4-(4-aminophenethyl)benzoic acid;
    4-[2-(4-aminophenyl)ethyl]benzoic acid
    47149
    XIK
    CHEMBL1088937
    ZINC000000155456    		 2 C9 H10 O3 InChI=1S/C9H10O3/c1-11-8-
    4-3-7(6-10)5-9(8)12-2/h3-
    6H,1-2H3;
    WJUFSDZVCOTFON-UHFFFAOYSA-N    		 COc1ccc(cc1OC)C=O; COc1cc(ccc1OC)C=O; CO
    c1ccc(C=O)cc1OC    		 3,4-dimethoxybenzaldehyde
    47150
    XIL
    DB03717
    ZINC000005847806    		 1 C10 H17 N O7 InChI=1S/C10H17NO7/c12-4-
    3-17-10(8(15)6(4)13)18-5-
    1-2-11-9(16)7(5)14/h4-8,1
    0,12-15H,1-3H2,(H,11,16)/
    t4-,5-,6+,7+,8-,10+/m1/s1;
    BHZMHPRIYUPDCT-BQWZOORQSA-N    		 O=C2NCCC(OC1OCC(O)C(O)C1O)C2O; C1CNC(=O)
    C(C1OC2C(C(C(CO2)O)O)O)O; C1CNC(=O)[C@H]
    ([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O
    )O)O)O; O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O
    )[C@H]2O)[C@H](O)[C@H]1O; O[CH]1CO[CH](O
    [CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O    		 (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside;
    3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl xyloside
    47151
    XIM
    DB02374    		 1 C7 H10 N2 O3 InChI=1S/C7H10N2O3/c10-4-
    3-9-2-1-8-7(9)6(12)5(4)11
    /h1-2,4-6,10-12H,3H2/t4-,
    5+,6-/m1/s1;
    QMHSBFMMOLGPGR-NGJCXOISSA-N    		 c1cn2c(n1)[C@@H]([C@H]([C@@H](C2)O)O)O;
    n1ccn2c1C(O)C(O)C(O)C2; O[CH]1Cn2ccnc2[C
    H](O)[CH]1O; O[C@@H]1Cn2ccnc2[C@H](O)[C@
    H]1O; c1cn2c(n1)C(C(C(C2)O)O)O    		 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    XYLOSE-DERIVED IMIDAZOLE
    47152
    XIN
    CHEMBL502835
    DB09079
    ZINC000100014909    		 6 C31 H33 N5 O4 InChI=1S/C31H33N5O4/c1-34
    -15-17-36(18-16-34)20-27(
    37)35(2)24-12-10-23(11-13
    -24)32-29(21-7-5-4-6-8-21
    )28-25-14-9-22(31(39)40-3
    )19-26(25)33-30(28)38/h4-
    14,19,32H,15-18,20H2,1-3H
    3,(H,33,38)/b29-28-;
    XZXHXSATPCNXJR-ZIADKAODSA-N    		 COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N
    (C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1; CN1CC
    N(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc
    4NC3=O)C(=O)OC)c5ccccc5; COC(=O)c1ccc2c(
    NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)
    CC4)c5ccccc5)c1; O=C(OC)c1cc2c(cc1)/C(C(
    =O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5
    CCN(C)CC5)C; CN1CCN(CC1)CC(=O)N(C)c2ccc(
    cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5c
    cccc5    		 methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
    47153
    XIO    		 1 C63 H59 N11 O16 S3 InChI=1S/C63H59N11O16S3/c
    64-34-56(78)71-63(28-25-5
    3(75)65-50(60(79)80)31-44
    -41-7-1-4-10-47(41)68-57(
    44)91-38-19-13-35(14-20-3
    8)72(85)86,29-26-54(76)66
    -51(61(81)82)32-45-42-8-2
    -5-11-48(42)69-58(45)92-3
    9-21-15-36(16-22-39)73(87
    )88)30-27-55(77)67-52(62(
    83)84)33-46-43-9-3-6-12-4
    9(43)70-59(46)93-40-23-17
    -37(18-24-40)74(89)90/h1-
    24,50-52,68-70H,25-34,64H
    2,(H,65,75)(H,66,76)(H,67
    ,77)(H,71,78)(H,79,80)(H,
    81,82)(H,83,84)/t50-,51-,
    52-/m0/s1;
    OJDYQRNEDPEFMJ-VPMCDZTMSA-N    		 c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)
    [O-])C[C@@H](C(=O)O)NC(=O)CCC(CCC(=O)N[C
    @@H](Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O
    )[O-])C(=O)O)(CCC(=O)N[C@@H](Cc7c8ccccc8
    [nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(
    =O)CN; NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH
    ]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=
    O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6cc
    c(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](C
    c7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=
    O)C(O)=O; NCC(=O)N[C@](CCC(=O)N[C@@H](Cc
    1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O
    )C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc
    45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O
    )N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[
    N+]([O-])=O)C(O)=O; c1ccc2c(c1)c(c([nH]2
    )Sc3ccc(cc3)[N+](=O)[O-])CC(C(=O)O)NC(=O
    )CCC(CCC(=O)NC(Cc4c5ccccc5[nH]c4Sc6ccc(c
    c6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(Cc7c8c
    cccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)
    O)NC(=O)CN    		 [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium
    47154
    XIP    		 1 C15 H13 N O2 InChI=1S/C15H13NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h1-1
    0H,16H2,(H,17,18);
    XLNJCEOZYNLROH-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)N)C(=O)O; Nc1ccc(c
    c1)\C=C/c2ccc(cc2)C(O)=O; Nc1ccc(cc1)C=C
    c2ccc(cc2)C(O)=O    		 4-(4-aminostyryl)benzoic acid;
    4-[2-(4-aminophenyl)ethenyl]benzoic acid
    47155
    XIQ    		 0 C7 H8 O6 InChI=1S/C7H8O6/c1-12-6-5
    (10)4(9)3(2-8)13-7(6)11/h
    8-9,11H,2H2,1H3;
    GVIOTWHHRIHYQC-UHFFFAOYSA-N    		 COC1=C(O)OC(=C(O)C1=O)CO; COC1=C(OC(=C(C
    1=O)O)CO)O    		 2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-4-one
    47156
    XIR    		 2 C23 H24 F N7 InChI=1S/C23H24FN7/c1-15-
    27-20-5-4-19(16-7-8-26-22
    (25)13-16)28-23(20)31(15)
    17-3-6-21(18(24)14-17)30-
    11-9-29(2)10-12-30/h3-8,1
    3-14H,9-12H2,1-2H3,(H2,25
    ,26);
    HGZWGWAZKLVNRM-UHFFFAOYSA-N    		 CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1
    ccnc(N)c1; Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N
    4CCN(CC4)C)c5ccnc(c5)N; CN1CCN(CC1)c2ccc
    (cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5    		 (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
    47157
    XIS
    CHEMBL183094
    ZINC000043462979    		 2 C19 H15 O2 P InChI=1S/C19H15O2P/c20-19
    (21)15-11-13-18(14-12-15)
    22(16-7-3-1-4-8-16)17-9-5
    -2-6-10-17/h1-14H,(H,20,2
    1);
    GXMHDTPYKRTARV-UHFFFAOYSA-N    		 c1ccc(cc1)P(c2ccccc2)c3ccc(cc3)C(=O)O; O
    C(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3    		 4-diphenylphosphanylbenzoic acid
    47158
    XIT    		 1 C15 H14 O3 InChI=1S/C15H14O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h3-10
    ,16H,1-2H2,(H,17,18);
    WOXPALUGMQGUKB-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)O)C(=O)O; OC(=O)c1c
    cc(CCc2ccc(O)cc2)cc1    		 4-(4-hydroxyphenethyl)benzoic acid;
    4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
    47159
    XIU
    CHEMBL5087481    		 5 C24 H19 Cl N6 O InChI=1S/C24H19ClN6O/c25-
    19-5-3-4-17(12-19)14-30(2
    0-10-8-18(9-11-20)22-13-2
    6-16-27-22)24(32)15-31-23
    -7-2-1-6-21(23)28-29-31/h
    1-13,16H,14-15H2,(H,26,27
    );
    NQTRFDLUODRJKC-UHFFFAOYSA-N    		 Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc
    4)c5[nH]cnc5)c1; c1ccc2c(c1)nnn2CC(=O)N(
    Cc3cccc(c3)Cl)c4ccc(cc4)c5cnc[nH]5    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide;
    CCF0058981
    47160
    XIV    		 1 C26 H29 Cl F2 N4 O4 S InChI=1S/C26H29ClF2N4O4S/
    c1-14-11-15(18(12-19(14)2
    7)26(2,3)4)13-37-24-16-7-
    9-33(10-8-20(16)31-32-24)
    25(34)17-5-6-21(38(30,35)
    36)23(29)22(17)28/h5-6,11
    -12H,7-10,13H2,1-4H3,(H,3
    1,32)(H2,30,35,36);
    MFIWISMEWMWBRB-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CC
    N(CC3)C(=O)c4ccc(c(c4F)F)S(=O)(=O)N; NS(
    =O)(=O)c1ccc(c(F)c1F)C(=O)N1CCc2[NH]nc(O
    Cc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1; Cc1cc(CO
    c2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S
    ](N)(=O)=O)c(cc1Cl)C(C)(C)C    		 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
    47161
    XIW    		 1 C15 H12 N4 O2 InChI=1S/C15H12N4O2/c16-1
    2-7-5-10(6-8-12)14-13(17-
    19-18-14)9-1-3-11(4-2-9)1
    5(20)21/h1-8H,16H2,(H,20,
    21)(H,17,18,19);
    BGIRWVZOLYIMLA-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n[nH]n2)c3ccc(cc3)N)C(=O)O;
    Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O    		 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid;
    4-[5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl]benzoic acid
    47162
    XIX
    CHEMBL56973
    ZINC000004118774    		 1 C2 H5 N5 InChI=1S/C2H5N5/c3-1-5-2(
    4)7-6-1/h(H5,3,4,5,6,7);
    PKWIYNIDEDLDCJ-UHFFFAOYSA-N    		 Nc1[nH]nc(N)n1; c1([nH]nc(n1)N)N; n1c(nn
    c1N)N    		 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE
    47163
    XIY
    CHEMBL71443
    ZINC000000158650    		 4 C8 H8 N2 O InChI=1S/C8H8N2O/c11-5-8-
    9-6-3-1-2-4-7(6)10-8/h1-4
    ,11H,5H2,(H,9,10);
    IAJLTMBBAVVMQO-UHFFFAOYSA-N    		 OCc1[nH]c2ccccc2n1; OCc2nc1ccccc1n2; c1c
    cc2c(c1)[nH]c(n2)CO    		 2-HYDROXYMETHYL-BENZOIMIDAZOLE;
    1H-BENZIMIDAZOL-2-YLMETHANOL
    47164
    XIZ
    CHEMBL1615293
    ZINC000000161450    		 1 C8 H7 N O2 InChI=1S/C8H7NO2/c10-8(11
    )2-1-7-3-5-9-6-4-7/h1-6H,
    (H,10,11)/b2-1+;
    SSAYTINUCCRGDR-OWOJBTEDSA-N    		 O=C(O)\C=C\c1ccncc1; OC(=O)C=Cc1ccncc1;
    c1cnccc1C=CC(=O)O; c1cnccc1\C=C\C(=O)O;
    OC(=O)\C=C\c1ccncc1    		 (E)-PYRIDIN-4-YL-ACRYLIC ACID;
    (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
    47165
    XJ0
    ZINC000014608604    		 1 C7 H7 N3 O2 InChI=1S/C7H7N3O2/c8-7-9-
    3-5(4-10-7)1-2-6(11)12/h1
    -4H,(H,11,12)(H2,8,9,10)/
    b2-1+;
    ZSTSKJFUYGWSPO-OWOJBTEDSA-N    		 Nc1ncc(/C=C/C(O)=O)cn1; Nc1ncc(C=CC(O)=O
    )cn1; O=C(O)/C=C/c1cnc(nc1)N; c1c(cnc(n1
    )N)\C=C\C(=O)O; c1c(cnc(n1)N)C=CC(=O)O    		 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID;
    (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID
    47166
    XJ1
    CHEMBL494354
    ZINC000100418396    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c20-1
    5-5-7-16(8-6-15)22-18-12-
    21-11-17(23-18)14-3-1-2-1
    3(10-14)4-9-19(24)25/h1-4
    ,9-12,15-16H,5-8,20H2,(H,
    22,23)(H,24,25)/b9-4+/t15
    -,16-;
    GPICQYUBSFLTRN-OIQFLZLASA-N    		 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)\C=C\C
    (=O)O; N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc
    c(C=CC(O)=O)c3; c1cc(cc(c1)c2cncc(n2)NC3
    CCC(CC3)N)C=CC(=O)O; O=C(O)\C=C\c3cccc(c
    2nc(NC1CCC(N)CC1)cnc2)c3; N[C@@H]1CC[C@H
    ](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3    		 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
    47167
    XJ2    		 1 C14 H22 N2 O InChI=1S/C14H22N2O/c1-15-
    9-14(17)11-16-8-4-7-12-5-
    2-3-6-13(12)10-16/h2-3,5-
    6,14-15,17H,4,7-11H2,1H3/
    t14-/m1/s1;
    YEILCWAUDAOYQR-CQSZACIVSA-N    		 CNC[C@H](CN1CCCc2ccccc2C1)O; CNC[C@@H](O
    )CN1CCCc2ccccc2C1; CNCC(CN1CCCc2ccccc2C1
    )O; CNC[CH](O)CN1CCCc2ccccc2C1    		 (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
    47168
    XJ3
    CHEMBL5288947    		 4 C25 H34 N6 O2 InChI=1S/C25H34N6O2/c1-16
    -23(22-17(2)31-33-18(22)3
    )29-25(30-24(16)28-21-8-1
    2-32-13-9-21)20-7-5-6-19(
    14-20)15-27-11-10-26-4/h5
    -7,14,21,26-27H,8-13,15H2
    ,1-4H3,(H,28,29,30);
    HUESDICJTDCQLW-UHFFFAOYSA-N    		 Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4
    c(noc4C)C; CNCCNCc1cccc(c1)c2nc(NC3CCOCC
    3)c(C)c(n2)c4c(C)onc4C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    47169
    XJ4
    CHEMBL5266562    		 4 C26 H30 N6 O InChI=1S/C26H30N6O/c1-17-
    24(23-18(2)32-33-19(23)3)
    30-26(31-25(17)29-22-11-6
    -5-7-12-22)21-10-8-9-20(1
    5-21)16-28-14-13-27-4/h5-
    12,15,27-28H,13-14,16H2,1
    -4H3,(H,29,30,31);
    DVIUIRPCVXVFSX-UHFFFAOYSA-N    		 CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)
    c4c(C)onc4C; Cc1c(nc(nc1Nc2ccccc2)c3cccc
    (c3)CNCCNC)c4c(noc4C)C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    47170
    XJ5    		 2 C25 H36 N2 O InChI=1S/C25H36N2O/c1-22(
    2)17-27(10-9-20(22)26)21(
    28)25-13-18-11-23(3,15-25
    )14-24(12-18,16-25)19-7-5
    -4-6-8-19/h4-8,18,20H,9-1
    7,26H2,1-3H3/t18-,20-,23+
    ,24+,25-/m0/s1;
    MDGUXHPSSZLCCE-COQNEITCSA-N    		 CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C4)(C3
    )c5ccccc5)C)C; CC1(C)CN(CC[C@@H]1N)C(=O)
    [C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)
    c5ccccc5; C[C@@]12C[C@H]3C[C@@](C1)(C[C@
    ](C3)(C2)C(=O)N4CC[C@@H](C(C4)(C)C)N)c5c
    cccc5; CC1(C)CN(CC[CH]1N)C(=O)[C]23C[CH]
    4C[C](C)(C2)C[C](C4)(C3)c5ccccc5; CC1(C)
    CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c
    1ccccc1    		 [(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
    47171
    XJ6    		 1 C19 H19 Cl N4 O2 InChI=1S/C19H19ClN4O2/c20
    -15-2-1-12-6-16(7-13(12)5
    -15)23-18-21-8-14(9-22-18
    )17(25)24-4-3-19(24)10-26
    -11-19/h1-2,5,8-9,16H,3-4
    ,6-7,10-11H2,(H,21,22,23)
    /t16-/m0/s1;
    HAPPEVDZYHPJET-INIZCTEOSA-N    		 O=C(N1CCC21COC2)c1cnc(NC2Cc3ccc(Cl)cc3C2
    )nc1; Clc1ccc2C[C@H](Cc2c1)Nc3ncc(cn3)C(
    =O)N4CCC45COC5; Clc1ccc2C[CH](Cc2c1)Nc3n
    cc(cn3)C(=O)N4CCC45COC5; c1cc2c(cc1Cl)CC
    (C2)Nc3ncc(cn3)C(=O)N4CCC45COC5; c1cc2c(
    cc1Cl)C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45
    COC5    		 (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
    47172
    XJ7    		 40 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23-,24-,25+,
    26+/m0/s1;
    PJDJYKJPFGJDMA-QYTLEKTISA-N    		 CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O
    )OC1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCCCCC(=
    O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]
    ([C@H](C([C@H]([C@@H]1O)O)O)O)O; CCCCCCC
    CCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O
    )O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](
    O)[C@H]1O; CCCC(=O)OCC(COP(OC1C(C(C(C(O)
    C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O; CCCC
    CCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=
    O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]
    1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    47173
    XJ8
    ZINC000215991781    		 1 C29 H25 N5 O4 InChI=1S/C29H25N5O4/c30-2
    6-12-10-20-19(7-4-8-22(20
    )32-26)16-31-29(38)24(13-
    17-5-2-1-3-6-17)34-28(37)
    18-9-11-23-21(14-18)25(35
    )15-27(36)33-23/h1-12,14-
    15,24H,13,16H2,(H2,30,32)
    (H,31,38)(H,34,37)(H2,33,
    35,36)/t24-/m0/s1;
    WHPQJMIXRFKMJB-DEOSSOPVSA-N    		 Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4
    ccc5NC(=O)C=C(O)c5c4)cccc2n1; c1ccc(cc1)
    CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5
    c(c4)C(=CC(=O)N5)O; Nc1ccc2c(CNC(=O)[CH]
    (Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)
    cccc2n1; c1ccc(cc1)C[C@@H](C(=O)NCc2cccc
    3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5
    )O; O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4cc
    c3c(C(O)=CC(=O)N3)c4)Cc5ccccc5    		 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
    47174
    XJ9
    CHEMBL5573352    		 2 C17 H16 Cl2 N2 O InChI=1S/C17H16Cl2N2O/c1-
    11-4-12(9-20-8-11)5-17(22
    )21-3-2-13-6-15(18)16(19)
    7-14(13)10-21/h4,6-9H,2-3
    ,5,10H2,1H3;
    PTVWECVVWMUSOK-UHFFFAOYSA-N    		 Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1;
    Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl    		 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone
    47175
    XJA    		 4 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23+,24+,25-,
    26+/m0/s1;
    PJDJYKJPFGJDMA-STSOKTRESA-N    		 CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=
    O)OC(=O)CCCCCCCCCCCC)=O; CCCCCCCCCCCCC(=
    O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O; CCCCCCCCCCCCC(=O)O[C@@H](COC(=
    O)CCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]
    ([C@@H]1O)O)O)O)O; CCCCCCCCCCCCC(=O)O[CH
    ](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[C
    H](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCC
    (=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@H
    ]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@
    H]1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    47176
    XJB    		 1 C23 H26 N4 O5 InChI=1S/C23H26N4O5/c1-30
    -17-10-7-16(8-11-17)20-21
    (22(24)27-23(25)26-20)32-
    14-4-13-31-18-6-3-2-5-15(
    18)9-12-19(28)29/h2-3,5-8
    ,10-11H,4,9,12-14H2,1H3,(
    H,28,29)(H4,24,25,26,27);
    SKEGPFYLZNDHJX-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3C
    CC(O)=O; COc1ccc(cc1)c2c(c(nc(n2)N)N)OCC
    COc3ccccc3CCC(=O)O; Nc1nc(c2ccc(OC)cc2)c
    (OCCCOc2ccccc2CCC(=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    47177
    XJC    		 2 C26 H31 Cl N4 O4 S InChI=1S/C26H31ClN4O4S/c1
    -16-13-18(21(14-22(16)27)
    26(2,3)4)15-35-24-20-9-11
    -31(12-10-23(20)29-30-24)
    25(32)17-5-7-19(8-6-17)36
    (28,33)34/h5-8,13-14H,9-1
    2,15H2,1-4H3,(H,29,30)(H2
    ,28,33,34);
    QKSOJMHLJINVKT-UHFFFAOYSA-N    		 Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc
    4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C; Cc1cc(c
    (cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C
    (=O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1cc
    c(cc1)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc
    3C(C)(C)C)c2CC1    		 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide
    47178
    XJD    		 2 C25 H50 N O8 P InChI=1S/C25H50NO8P/c1-3-
    5-7-9-10-11-12-13-14-16-1
    8-25(28)34-23(22-33-35(29
    ,30)32-20-19-26)21-31-24(
    27)17-15-8-6-4-2/h23H,3-2
    2,26H2,1-2H3,(H,29,30)/t2
    3-/m1/s1;
    DZBORIDLQAEVCV-HSZRJFAPSA-N    		 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO
    [P](O)(=O)OCCN; CCCCCCCCCCCCC(=O)O[C@H](
    COC(=O)CCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC
    CCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)O
    CCN; C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCC
    CCC)=O)(=O)O)CN; CCCCCCCCCCCCC(=O)OC(COC
    (=O)CCCCCC)COP(=O)(O)OCCN    		 (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
    47179
    XJE
    CHEMBL4553679    		 2 C12 H13 O6 P InChI=1S/C12H13O6P/c1-7-3
    -9(17-2)12-8(6-19(14,15)1
    6)5-11(13)18-10(12)4-7/h3
    -5H,6H2,1-2H3,(H2,14,15,1
    6);
    OPIKUXFTGMKVTE-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O;
    COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12;
    COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O    		 [(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    47180
    XJF    		 1 C17 H24 N2 O2 InChI=1S/C17H24N2O2/c20-1
    6(19-14-7-2-1-3-8-14)21-1
    3-17-10-5-4-9-15(17)18-12
    -6-11-17/h1-3,7-8,15,18H,
    4-6,9-13H2,(H,19,20)/t15-
    ,17+/m1/s1;
    FPJMUPBEEXJERJ-WBVHZDCISA-N    		 c1ccc(cc1)NC(=O)OCC23CCCCC2NCCC3; c1ccc(
    cc1)NC(=O)OC[C@@]23CCCC[C@H]2NCCC3; O=C(
    Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3; O=C(Nc1
    ccccc1)OC[C@@]23CCCC[C@H]2NCCC3    		 [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
    47181
    XJG
    CHEMBL1215468
    ZINC000058575903    		 1 C19 H21 N O3 InChI=1S/C19H21NO3/c1-12(
    2)15-8-16(17(21)9-18(15)2
    3-3)19(22)20-10-13-6-4-5-
    7-14(13)11-20/h4-9,12,21H
    ,10-11H2,1-3H3;
    RFBYLLKEEZKILL-UHFFFAOYSA-N    		 COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2;
    O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3;
    CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2    		 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
    47182
    XJH
    CHEMBL1222608
    ZINC000058591223    		 2 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c23-2
    2-11-4-6-17(25-22)12-16-1
    4-24-15-21(16)27-20-10-5-
    9-19(13-20)26-18-7-2-1-3-
    8-18/h1-11,13,16,21,24H,1
    2,14-15H2,(H2,23,25)/t16-
    ,21+/m1/s1;
    MKBQBMWQPUXDQQ-IERDGZPVSA-N    		 Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)
    c3)n1; Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc
    (Oc4ccccc4)c3)n1; c1ccc(cc1)Oc2cccc(c2)O
    [C@H]3CNC[C@H]3Cc4cccc(n4)N; c1ccc(cc1)O
    c2cccc(c2)OC3CNCC3Cc4cccc(n4)N; O(c2cc(O
    c1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4    		 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    47183
    XJI
    CHEMBL5407645    		 2 C19 H14 Cl2 F2 N4 O2 InChI=1S/C19H14Cl2F2N4O2/
    c20-10-2-3-11(15(23)6-10)
    18-12(8-25-27-18)19(29)26
    -16(7-17(24)28)9-1-4-14(2
    2)13(21)5-9/h1-6,8,16H,7H
    2,(H2,24,28)(H,25,27)(H,2
    6,29)/t16-/m0/s1;
    IPDMIUDPUBUHSU-INIZCTEOSA-N    		 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3cc
    c(cc3F)Cl)Cl)F; NC(=O)C[CH](NC(=O)c1c[nH
    ]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3; c1cc(
    c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc
    (cc3F)Cl)Cl)F; Fc1ccc(cc1Cl)C(CC(N)=O)NC
    (=O)c1c[NH]nc1c1ccc(Cl)cc1F; NC(=O)C[C@H
    ](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)
    c(Cl)c3    		 (3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
    47184
    XJJ
    ZINC000073658704    		 9 C4 H8 N2 O InChI=1S/C4H8N2O/c7-4-3-5
    -1-2-6-4/h5H,1-3H2,(H,6,7
    );
    IWELDVXSEVIIGI-UHFFFAOYSA-N    		 O=C1CNCCN1; O=C1NCCNC1; C1CNC(=O)CN1 piperazin-2-one
    47185
    XJK    		 1 C20 H19 Cl N4 O3 S InChI=1S/C20H19ClN4O3S/c1
    -22-19(26)17-18(11-4-6-12
    (21)7-5-11)29-20(24-17)25
    -10-23-13-8-15(27-2)16(28
    -3)9-14(13)25/h4-9,23H,10
    H2,1-3H3,(H,22,26);
    XPOHWHIIYSFTPO-UHFFFAOYSA-N    		 CNC(=O)c1c(sc(n1)N2CNc3c2cc(c(c3)OC)OC)c
    4ccc(cc4)Cl; CNC(=O)c1nc(sc1c2ccc(Cl)cc2
    )N3CNc4cc(OC)c(OC)cc34; Clc1ccc(cc1)c1sc
    (nc1C(=O)NC)N1CNc2cc(OC)c(OC)cc21    		 5-(4-chlorophenyl)-2-(5,6-dimethoxy-2,3-dihydro-1H-benzimidazol-1-yl)-N-methyl-1,3-thiazole-4-carboxamide
    47186
    XJL    		 1 C16 H13 N3 O2 InChI=1S/C16H13N3O2/c17-1
    3-5-1-11(2-6-13)15-9-10-1
    8-19(15)14-7-3-12(4-8-14)
    16(20)21/h1-10H,17H2,(H,2
    0,21);
    NFTLNKLBZONZAM-UHFFFAOYSA-N    		 Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O; c1cc
    (ccc1c2ccnn2c3ccc(cc3)C(=O)O)N    		 4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid;
    4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid
    47187
    XJM
    CHEMBL477368
    ZINC000005211973    		 3 C2 H4 N4 InChI=1S/C2H4N4/c1-2-3-5-
    6-4-2/h1H3,(H,3,4,5,6);
    XZGLNCKSNVGDNX-UHFFFAOYSA-N    		 Cc1[nH]nnn1; Cc1nnnn1 5-methyl-1H-tetrazole
    47188
    XJN    		 1 C21 H30 N4 O4 InChI=1S/C21H30N4O4/c1-2-
    3-4-9-16-19(20(22)25-21(2
    3)24-16)29-14-7-13-28-17-
    10-6-5-8-15(17)11-12-18(2
    6)27/h5-6,8,10H,2-4,7,9,1
    1-14H2,1H3,(H,26,27)(H4,2
    2,23,24,25);
    DLJJCGFJECSXLF-UHFFFAOYSA-N    		 CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O
    )O; Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)
    c(N)n1; CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2
    CCC(O)=O    		 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    47189
    XJO
    ZINC000230583898    		 2 C27 H39 N O5 InChI=1S/C27H39NO5/c1-8-2
    4-17(2)13-14-23(29)18(3)1
    5-19(4)25(20(5)26(30)32-2
    4)33-27(31)22-12-10-9-11-
    21(22)16-28(6)7/h9-14,17-
    20,24-25H,8,15-16H2,1-7H3
    /b14-13+/t17-,18-,19+,20-
    ,24-,25+/m1/s1;
    MOCRSXQIFXBPAF-JBTKYFGMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc
    cc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[
    C@H]1C; O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)
    c1ccccc1CN(C)C)C2C)C)C)CC; CC[CH]1OC(=O)
    [CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)
    C[CH](C)C(=O)C=C[CH]1C; CCC1C(C=CC(=O)C(
    CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)
    C)C; CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[
    C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccc
    cc2CN(C)C)C)C)C    		 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
    47190
    XJP    		 3 C3 H9 N3 S InChI=1S/C3H9N3S/c4-2-1-7
    -3(5)6-2/h2-3,6H,1,4-5H2/
    t2-,3+/m1/s1;
    QLBSFPQCZZUQIJ-GBXIJSLDSA-N    		 N[C@H]1CS[C@@H](N)N1; C1[C@@H](N[C@@H](S
    1)N)N; N[CH]1CS[CH](N)N1; NC1NC(SC1)N; C
    1C(NC(S1)N)N    		 (2S,4R)-1,3-thiazolidine-2,4-diamine
    47191
    XJQ    		 1 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c2
    7-22-3-1-18(11-23(22)28)1
    3-29-25(34)15-33-17-30-24
    -4-2-20(12-21(24)26(33)35
    )32-8-6-31(7-9-32)14-19-5
    -10-36-16-19/h1-4,11-12,1
    7,19H,5-10,13-16H2,(H,29,
    34)/t19-/m0/s1;
    ZFFSYULCWWRFBM-IBGZPJMESA-N    		 Clc1ccc(cc1Cl)CNC(=O)CN1C=Nc2ccc(cc2C1=O
    )N1CCN(CC2CCOC2)CC1; c1cc(c(cc1CNC(=O)CN
    2C=Nc3ccc(cc3C2=O)N4CCN(CC4)CC5CCOC5)Cl)
    Cl; c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O
    )N4CCN(CC4)C[C@H]5CCOC5)Cl)Cl; Clc1ccc(C
    NC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[C@
    H]5CCOC5)cc1Cl; Clc1ccc(CNC(=O)CN2C=Nc3c
    cc(cc3C2=O)N4CCN(CC4)C[CH]5CCOC5)cc1Cl    		 N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-(4-{[(3S)-oxolan-3-yl]methyl}piperazin-1-yl)quinazolin-3(4H)-yl]acetamide
    47192
    XJR
    CHEMBL585209
    ZINC000000829422    		 2 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c1-14
    -19(20(25)23(22(14)2)15-7
    -5-4-6-8-15)21-18(24)13-2
    7-17-11-9-16(26-3)10-12-1
    7/h4-12H,13H2,1-3H3,(H,21
    ,24);
    KFGTZDFVOVOTTI-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)COc3ccc(
    cc3)OC; COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=
    O)c3ccccc3)cc1    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide;
    N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
    47193
    XJS    		 1 C38 H63 N8 O20 P3 InChI=1S/C38H63N8O20P3/c1
    -5-43(6-2)33(51)16-13-31(
    49)40-20-10-22-45(23-11-2
    1-41-32(50)14-17-34(52)44
    (7-3)8-4)35(53)18-15-30(4
    8)39-19-9-12-27-25-46(38(
    55)42-37(27)54)36-24-28(4
    7)29(64-36)26-63-68(59,60
    )66-69(61,62)65-67(56,57)
    58/h25,28-29,36,47H,5-8,1
    0-11,13-24,26H2,1-4H3,(H,
    39,48)(H,40,49)(H,41,50)(
    H,59,60)(H,61,62)(H,42,54
    ,55)(H2,56,57,58)/t28-,29
    +,36+/m0/s1;
    FRKZJUQJYOJKOB-CMUUVTEDSA-N    		 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O
    )N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)
    CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(
    =O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=
    O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; CCN(CC)C
    (=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC
    )C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
    )C(=O)NC1=O; CCN(CC)C(=O)CCC(=O)NCCCN(CC
    CNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC
    1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=
    C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#C
    C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(
    CC)CC    		 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
    47194
    XJT    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-7-3-6-15(13-
    16)19-20(21(27)30-22(28)2
    9-19)34-12-4-11-33-17-8-2
    -1-5-14(17)9-10-18(31)32/
    h1-3,5-8,13H,4,9-12H2,(H,
    31,32)(H4,27,28,29,30);
    DHSSDBBWRIMIDY-UHFFFAOYSA-N    		 Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(
    c3)C(F)(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    47195
    XJU    		 1 C22 H23 Cl2 N3 O3 InChI=1S/C22H23Cl2N3O3/c1
    -25-21(29)13-27-12-16-5-3
    -2-4-15(16)10-19(22(27)30
    )26-20(28)9-7-14-6-8-17(2
    3)11-18(14)24/h2-6,8,11,1
    9H,7,9-10,12-13H2,1H3,(H,
    25,29)(H,26,28);
    TZUOGSCDYKRNCF-UHFFFAOYSA-N    		 Clc1ccc(CCC(=O)NC2Cc3ccccc3CN(CC(=O)NC)C
    2=O)c(Cl)c1; CNC(=O)CN1Cc2ccccc2C[C@@H](
    C1=O)NC(=O)CCc3ccc(cc3Cl)Cl; CNC(=O)CN1C
    c2ccccc2C[CH](NC(=O)CCc3ccc(Cl)cc3Cl)C1=
    O; CNC(=O)CN1Cc2ccccc2CC(C1=O)NC(=O)CCc3
    ccc(cc3Cl)Cl; CNC(=O)CN1Cc2ccccc2C[C@H](
    NC(=O)CCc3ccc(Cl)cc3Cl)C1=O    		 3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide
    47196
    XJV
    CHEMBL12034
    ZINC000001666720    		 32 C3 H6 N2 O InChI=1S/C3H6N2O/c6-3-4-1
    -2-5-3/h1-2H2,(H2,4,5,6);
    YAMHXTCMCPHKLN-UHFFFAOYSA-N    		 O=C1NCCN1; C1CNC(=O)N1 imidazolidin-2-one
    47197
    XJW    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c1-2-8(
    7-12)9-3-5-10(6-4-9)11(13
    )14/h2-6H,1H3,(H,13,14);
    GUHJZZXROZYLFH-UHFFFAOYSA-N    		 CC=C(C#N)c1ccc(cc1)C(=O)O; C/C=C(\C#N)/c
    1ccc(cc1)C(=O)O; C\C=C(/C#N)c1ccc(cc1)C(
    O)=O; CC=C(C#N)c1ccc(cc1)C(O)=O    		 4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid
    47198
    XJX
    CHEMBL1214827
    DB06306
    ZINC000043208226    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-16
    (2)20-11-21(23(29)12-22(2
    0)28)24(30)27-14-18-5-4-1
    7(10-19(18)15-27)13-26-8-
    6-25(3)7-9-26/h4-5,10-12,
    16,28-29H,6-9,13-15H2,1-3
    H3;
    IFRGXKKQHBVPCQ-UHFFFAOYSA-N    		 CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(
    C)CC4)cc3C2; O=C(c1cc(c(O)cc1O)C(C)C)N3C
    c2ccc(cc2C3)CN4CCN(CC4)C; CC(C)c1cc(c(cc
    1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C    		 Onalespib;
    AT13387
    47199
    XJY
    ZINC000169745165    		 1 C4 H9 B O2 InChI=1S/C4H9BO2/c6-5(7)4
    -2-1-3-4/h4,6-7H,1-3H2;
    MIUALDDWOKMYDA-UHFFFAOYSA-N    		 B(C1CCC1)(O)O; OB(O)C1CCC1 cyclobutylboronic acid
    47200
    XJZ    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-9-6-15(7-10-
    16)19-20(21(27)30-22(28)2
    9-19)34-13-3-12-33-17-5-2
    -1-4-14(17)8-11-18(31)32/
    h1-2,4-7,9-10H,3,8,11-13H
    2,(H,31,32)(H4,27,28,29,3
    0);
    OSOFZLUZBIQDGQ-UHFFFAOYSA-N    		 Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(c
    c3)C(F)(F)F    		 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).