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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33601
    QJC    		 1 C11 H12 F N3 O4 InChI=1S/C11H12FN3O4/c12-
    5-11(10(18)19)1-2-15(6-11
    )9(17)7-3-8(16)14-13-4-7/
    h3-4H,1-2,5-6H2,(H,14,16)
    (H,18,19)/t11-/m0/s1;
    JUCHDTFOJXKPLJ-NSHDSACASA-N    		 OC(=O)[C]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2
    ; OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN
    =C2; C1CN(CC1(CF)C(=O)O)C(=O)C2=CC(=O)NN
    =C2; C1CN(C[C@]1(CF)C(=O)O)C(=O)C2=CC(=O
    )NN=C2; O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)
    C(=O)O    		 (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid
    33602
    QJD    		 1 C19 H21 N O2 InChI=1S/C19H21NO2/c21-19
    (22)14-15-9-10-18(20-11-5
    -2-6-12-20)17(13-15)16-7-
    3-1-4-8-16/h1,3-4,7-10,13
    H,2,5-6,11-12,14H2,(H,21,
    22);
    HOITWFFAQWXRJD-UHFFFAOYSA-N    		 O=C(O)Cc1cc(c(cc1)N1CCCCC1)c1ccccc1; OC(
    =O)Cc1ccc(N2CCCCC2)c(c1)c3ccccc3; c1ccc(
    cc1)c2cc(ccc2N3CCCCC3)CC(=O)O    		 [6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
    33603
    QJE    		 1 C15 H33 N O7 InChI=1S/C15H33NO7/c16-2-
    5-19-7-9-21-11-13-23-15-1
    4-22-12-10-20-8-6-18-4-1-
    3-17/h17H,1-16H2;
    ZSCFOXFWAAWAJH-UHFFFAOYSA-N    		 C(CO)COCCOCCOCCOCCOCCOCCN; NCCOCCOCCOCCO
    CCOCCOCCCO    		 3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
    33604
    QJF    		 1 C20 H17 Cl N2 O3 InChI=1S/C20H17ClN2O3/c1-
    25-14-4-2-12-10-22-11-18(
    16(12)9-14)23-20(24)15-6-
    7-26-19-5-3-13(21)8-17(15
    )19/h2-5,8-11,15H,6-7H2,1
    H3,(H,23,24)/t15-/m1/s1;
    FBODVAAXKKPILK-OAHLLOKOSA-N    		 COc1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)
    Cl; COc1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)
    cc34)c2c1; COc1ccc2cncc(c2c1)NC(=O)[C@@H
    ]3CCOc4c3cc(cc4)Cl; COc1ccc2cncc(NC(=O)[
    C@@H]3CCOc4ccc(Cl)cc34)c2c1; COc1cc2c(cc
    1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21    		 (4R)-6-chloro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33605
    QJG    		 1 C15 H13 F N2 O4 InChI=1S/C15H13FN2O4/c1-7
    -4-12(15(21)22)18(7)14(20
    )10-6-13(19)17-11-3-2-8(1
    6)5-9(10)11/h2-3,5-7,12H,
    4H2,1H3,(H,17,19)(H,21,22
    )/t7-,12-/m0/s1;
    REGCRCQNLPXESK-MADCSZMMSA-N    		 C[C@H]1C[C@H](N1C(=O)c2cc(nc3c2cc(cc3)F)
    O)C(=O)O; C[CH]1C[CH](N1C(=O)c2cc(O)nc3c
    cc(F)cc23)C(O)=O; CC1CC(N1C(=O)c2cc(nc3c
    2cc(cc3)F)O)C(=O)O; OC(=O)C1CC(C)N1C(=O)
    c1cc(O)nc2ccc(F)cc21; C[C@H]1C[C@H](N1C(
    =O)c2cc(O)nc3ccc(F)cc23)C(O)=O    		 (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
    33606
    QJI
    CHEMBL1198514
    ZINC000048998306    		 1 C19 H19 Cl N4 O InChI=1S/C19H19ClN4O/c20-
    15-3-1-2-4-16(15)23-19(25
    )17-11-22-18-6-5-14(12-24
    (17)18)13-7-9-21-10-8-13/
    h1-6,11-13,21H,7-10H2,(H,
    23,25);
    DGSMEFWSLXFLQA-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)c2cnc3n2cc(cc3)C4CCNCC4
    )Cl; Clc1ccccc1NC(=O)c2cnc3ccc(cn23)C4CC
    NCC4    		 ~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide
    33607
    QJJ
    CHEMBL4637568    		 5 C15 H17 F N4 O2 S InChI=1S/C15H17FN4O2S/c16
    -9-1-2-11(18-4-9)13(21)19
    -12-3-10(12)15-7-22-5-8(1
    5)6-23-14(17)20-15/h1-2,4
    ,8,10,12H,3,5-7H2,(H2,17,
    20)(H,19,21)/t8-,10-,12-,
    15-/m0/s1;
    OWWIYTVWTQBRDL-FGAILIKWSA-N    		 c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC
    [C@H]3CSC(=N4)N; NC1=N[C@]2(COC[C@H]2CS1
    )[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4; C(NC1C
    C1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F; c1c
    c(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N; NC
    1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4c
    cc(F)cn4    		 N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
    33608
    QJK
    CHEMBL5276523    		 2 C24 H15 Cl N2 O8 InChI=1S/C24H15ClN2O8/c25
    -14-5-1-13(2-6-14)21(29)1
    9-20(12-3-7-15(8-4-12)27(
    34)35)26(23(31)22(19)30)1
    6-9-10-18(28)17(11-16)24(
    32)33/h1-11,20,28,30H,(H,
    32,33)/t20-/m1/s1;
    JNIFVXVQHFKKPJ-HXUWFJFHSA-N    		 OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N](=
    O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4; OC(=
    O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N](=O)=O)
    C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4; c1cc(ccc1
    C2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O
    )c4ccc(cc4)Cl)N(=O)=O; c1cc(ccc1[C@@H]2C
    (=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4
    ccc(cc4)Cl)N(=O)=O    		 5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid
    33609
    QJL    		 2 C24 H25 Cl N4 O3 InChI=1S/C24H25ClN4O3/c1-
    29(2)14-22(30)27-15-24(9-
    10-32-21-8-7-17(25)11-19(
    21)24)23(31)28-20-13-26-1
    2-16-5-3-4-6-18(16)20/h3-
    8,11-13H,9-10,14-15H2,1-2
    H3,(H,27,30)(H,28,31)/t24
    -/m0/s1;
    XTRUZCCFIYMEIT-DEOSSOPVSA-N    		 CN(C)CC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O
    )Nc3cncc4ccccc34; CN(C)CC(=O)NC[C@]1(CCO
    c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4; CN(C
    )CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cnc
    c4c3cccc4; CN(C)CC(=O)NCC1(CCOc2ccc(Cl)c
    c21)C(=O)Nc1cncc2ccccc21; CN(C)CC(=O)NC[
    C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc3
    4    		 (4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33610
    QJM    		 2 C15 H17 F N4 O2 S InChI=1S/C15H17FN4O2S/c16
    -9-1-2-11(18-4-9)13(21)19
    -12-3-10(12)15-7-22-5-8(1
    5)6-23-14(17)20-15/h1-2,4
    ,8,10,12H,3,5-7H2,(H2,17,
    20)(H,19,21)/t8-,10+,12+,
    15-/m0/s1;
    OWWIYTVWTQBRDL-RAAPYIGPSA-N    		 C1C(C1NC(=O)c2ccc(cn2)F)C34C(COC3)CSC(=N
    4)N; NC1=N[C@]2(COC[C@H]2CS1)[C@@H]3C[C@
    H]3NC(=O)c4ccc(F)cn4; c1cc(ncc1F)C(=O)NC
    2CC2C34COCC3CSC(=N4)N; c1cc(ncc1F)C(=O)N
    [C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N;
    NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c
    4ccc(F)cn4    		 N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
    33611
    QJN    		 2 C20 H38 O10 InChI=1S/C20H38O10/c1-2-3
    -4-5-6-7-28-19-14(10-22)2
    9-20(17(27)16(19)26)30-18
    -11(9-21)12(23)8-13(24)15
    (18)25/h11-27H,2-10H2,1H3
    /t11-,12+,13-,14+,15+,16+
    ,17+,18+,19+,20+/m0/s1;
    JXHBWOMWKSCDSB-ZXVXKJDSSA-N    		 CCCCCCCOC1C(OC(C(C1O)O)OC2C(C(CC(C2O)O)O
    )CO)CO; CCCCCCCO[C@@H]1[C@H](O[C@@H]([C@
    @H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H](C[C@@
    H]([C@H]2O)O)O)CO)CO; CCCCCCCO[CH]1[CH](
    O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH]
    (O)C[CH](O)[CH]2CO; CCCCCCCO[C@H]1[C@H](
    O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H]
    (O)[C@@H](O)C[C@@H](O)[C@@H]2CO    		 (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
    33612
    QJO    		 1 C9 H10 F2 N4 O4 S InChI=1S/C9H10F2N4O4S/c10
    -9(11)1-6(7(16)17)15(4-9)
    20(18,19)5-2-13-8(12)14-3
    -5/h2-3,6H,1,4H2,(H,16,17
    )(H2,12,13,14)/t6-/m0/s1;
    UFHUWHHAKBBFLR-LURJTMIESA-N    		 c1c(cnc(n1)N)S(=O)(=O)N2CC(CC2C(=O)O)(F)
    F; Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[CH]
    2C(O)=O; Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F
    )C[C@H]2C(O)=O; FC1(F)CC(C(=O)O)N(C1)S(=
    O)(=O)c1cnc(N)nc1; c1c(cnc(n1)N)S(=O)(=O
    )N2CC(C[C@H]2C(=O)O)(F)F    		 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline
    33613
    QJP
    CHEMBL4644249    		 2 C15 H23 N3 O2 S InChI=1S/C15H23N3O2S/c1-8
    -2-9(8)4-17-13(19)11-3-12
    (11)15-7-20-5-10(15)6-21-
    14(16)18-15/h8-12H,2-7H2,
    1H3,(H2,16,18)(H,17,19)/t
    8-,9+,10+,11-,12-,15+/m1/
    s1;
    FKPBYKKZZCOMKI-MIDHOLSSSA-N    		 C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]
    34COC[C@H]3CSC(=N4)N; C[CH]1C[CH]1CNC(=O
    )[CH]2C[CH]2[C]34COC[CH]3CSC(=N4)N; O=C(
    C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4; CC1CC
    1CNC(=O)C2CC2C34COCC3CSC(=N4)N    		 (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
    33614
    QJQ    		 1 C20 H20 F2 N2 O3 S2 InChI=1S/C20H20F2N2O3S2/c
    1-10-9-28-17(23-10)15-13-
    6-7-20(21,22)8-14(13)29-1
    8(15)24-16(25)11-4-2-3-5-
    12(11)19(26)27/h9H,2-8H2,
    1H3,(H,24,25)(H,26,27);
    NPVHKMDUSWYEPY-UHFFFAOYSA-N    		 Cc1csc(n1)c2c(NC(=O)C3=C(CCCC3)C(O)=O)sc
    4CC(F)(F)CCc24; Cc1csc(n1)c2c3c(sc2NC(=O
    )C4=C(CCCC4)C(=O)O)CC(CC3)(F)F; O=C(O)C=
    1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)
    cs1    		 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
    33615
    QJR    		 2 C16 H11 Cl2 N3 O InChI=1S/C16H11Cl2N3O/c17
    -13-2-1-10(5-14(13)18)6-1
    6(22)21-15-9-20-8-11-7-19
    -4-3-12(11)15/h1-5,7-9H,6
    H2,(H,21,22);
    IOZNTHKFTJIBSE-UHFFFAOYSA-N    		 c1cc(c(cc1CC(=O)Nc2cncc3c2ccnc3)Cl)Cl; C
    lc1ccc(CC(=O)Nc2cncc3cnccc23)cc1Cl; Clc1
    ccc(cc1Cl)CC(=O)Nc1cncc2cnccc21    		 2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
    33616
    QJS
    CHEMBL4085766
    ZINC000016035064    		 1 C19 H15 F N2 O3 InChI=1S/C19H15FN2O3/c20-
    11-6-7-15-14(8-11)16(17(2
    1-15)19(24)25)22-18(23)13
    -9-12(13)10-4-2-1-3-5-10/
    h1-8,12-13,21H,9H2,(H,22,
    23)(H,24,25)/t12-,13+/m1/
    s1;
    LBCNHUJFDVBZDB-OLZOCXBDSA-N    		 OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH
    ]3c4ccccc4; c1ccc(cc1)[C@H]2C[C@@H]2C(=O
    )Nc3c4cc(ccc4[nH]c3C(=O)O)F; OC(=O)c1[nH
    ]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4cccc
    c4; c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]
    c3C(=O)O)F    		 5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
    33617
    QJT
    CHEMBL3354065
    ZINC000038410698    		 1 C21 H32 N2 O InChI=1S/C21H32N2O/c1-2-3
    -7-18-12-16-22(17-13-18)1
    4-6-15-23-20-9-5-4-8-19(2
    0)10-11-21(23)24/h4-5,8-9
    ,18H,2-3,6-7,10-17H2,1H3;
    PHMGZAICAOYEAF-UHFFFAOYSA-N    		 CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O; CCCCC
    1CCN(CCCN2C(=O)CCc3ccccc23)CC1    		 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
    33618
    QJU    		 1 C19 H19 F N6 O InChI=1S/C19H19FN6O/c1-11
    -23-16(27-25-11)7-12-3-2-
    6-26(9-12)19-17-14-5-4-13
    (20)8-15(14)24-18(17)21-1
    0-22-19/h4-5,8,10,12H,2-3
    ,6-7,9H2,1H3,(H,21,22,24)
    /t12-/m1/s1;
    ZXGIEJJPEJFTMR-GFCCVEGCSA-N    		 Cc1nc(on1)CC2CCCN(C2)c3c4c5ccc(cc5[nH]c4
    ncn3)F; Cc1noc(C[CH]2CCCN(C2)c3ncnc4[nH]
    c5cc(F)ccc5c34)n1; Cc1nc(on1)C[C@H]2CCCN
    (C2)c3c4c5ccc(cc5[nH]c4ncn3)F; Cc1noc(C[
    C@H]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n
    1; Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)cc
    c4c32)on1    		 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole
    33619
    QJV
    CHEMBL4642463    		 2 C14 H23 N3 O2 S InChI=1S/C14H23N3O2S/c1-2
    -3-4-16-12(18)10-5-11(10)
    14-8-19-6-9(14)7-20-13(15
    )17-14/h9-11H,2-8H2,1H3,(
    H2,15,17)(H,16,18)/t9-,10
    +,11+,14-/m0/s1;
    WVAFMFLAAGBATC-OXIWPEFWSA-N    		 CCCCNC(=O)[C@@H]1C[C@H]1[C@]23COC[C@H]2C
    SC(=N3)N; CCCCNC(=O)[CH]1C[CH]1[C]23COC[
    CH]2CSC(=N3)N; CCCCNC(=O)C1CC1C23COCC2CS
    C(=N3)N; O=C(C3C(C12C(CSC(=N1)N)COC2)C3)
    NCCCC    		 (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide
    33620
    QJW    		 3 C11 H12 N2 O7 InChI=1S/C11H12N2O7/c12-8
    (10(14)15)9(11(16)17)20-5
    -6-3-1-2-4-7(6)13(18)19/h
    1-4,8-9H,5,12H2,(H,14,15)
    (H,16,17)/t8-,9-/m0/s1;
    HNODNICZBKOFOC-IUCAKERBSA-N    		 N[CH]([CH](OCc1ccccc1[N](=O)=O)C(O)=O)C(
    O)=O; N[C@@H]([C@H](OCc1ccccc1[N](=O)=O)
    C(O)=O)C(O)=O; c1ccc(c(c1)CO[C@@H]([C@@H
    ](C(=O)O)N)C(=O)O)N(=O)=O; c1ccc(c(c1)CO
    C(C(C(=O)O)N)C(=O)O)N(=O)=O    		 (2~{S},3~{S})-2-azanyl-3-[(2-nitrophenyl)methoxy]butanedioic acid
    33621
    QJX    		 1 C20 H25 N7 InChI=1S/C20H25N7/c1-3-27
    (4-2)20-18(19-23-25-26-24
    -19)17(14-10-12-21-13-11-
    14)15-8-6-5-7-9-16(15)22-
    20/h10-13H,3-9H2,1-2H3,(H
    ,23,24,25,26);
    GYLAVAYJAASQOR-UHFFFAOYSA-N    		 CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[n
    H]nnn4; CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]
    1)c1ccncc1; CCN(CC)c1nc2CCCCCc2c(c3ccncc
    3)c1c4[nH]nnn4    		 (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
    33622
    QJY    		 2 C32 H42 F2 N4 O7 S2 InChI=1S/C32H42F2N4O7S2/c
    1-18(2)16-38(47(41,42)23-
    5-6-25-29(15-23)46-31(36-
    25)35-19(3)4)17-27(39)26(
    13-20-11-21(33)14-22(34)1
    2-20)37-32(40)45-28-8-10-
    44-30-24(28)7-9-43-30/h5-
    6,11-12,14-15,18-19,24,26
    -28,30,39H,7-10,13,16-17H
    2,1-4H3,(H,35,36)(H,37,40
    )/t24-,26-,27+,28-,30+/m0
    /s1;
    QXYZQWZEXVYYJE-JMLJTDODSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)
    NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O
    )(=O)c4ccc5nc(NC(C)C)sc5c4; CC(C)CN(C[C@
    H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CC
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4
    )sc(n5)NC(C)C; CC(C)CN(CC(C(Cc1cc(cc(c1)
    F)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4cc
    c5c(c4)sc(n5)NC(C)C; C5C(OC(=O)NC(C(CN(C
    C(C)C)S(c1ccc2c(c1)sc(NC(C)C)n2)(=O)=O)O
    )Cc3cc(F)cc(c3)F)C4C(OCC4)OC5; CC(C)CN(C
    [CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2
    CCO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC
    (C)C)sc5c4    		 (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    33623
    QJZ
    CHEMBL1615188
    ZINC000064744201    		 1 C14 H12 N4 O S2 InChI=1S/C14H12N4OS2/c1-8
    (19)16-14-18-11-4-3-9(7-1
    2(11)21-14)10-5-6-15-13(1
    7-10)20-2/h3-7H,1-2H3,(H,
    16,18,19);
    UJBQBHAEDABZIB-UHFFFAOYSA-N    		 O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C; CSc1
    nccc(n1)c2ccc3nc(NC(C)=O)sc3c2; CC(=O)Nc
    1nc2ccc(cc2s1)c3ccnc(n3)SC    		 N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
    33624
    QK0
    CHEMBL1615189
    ZINC000064744203    		 1 C20 H14 Cl F N4 O3 S2 InChI=1S/C20H14ClFN4O3S2/
    c1-11(27)24-20-25-16-7-2-
    12(9-18(16)30-20)13-8-17(
    19(21)23-10-13)26-31(28,2
    9)15-5-3-14(22)4-6-15/h2-
    10,26H,1H3,(H,24,25,27);
    YGBMCLDVRUGXOV-UHFFFAOYSA-N    		 Fc1ccc(cc1)S(=O)(=O)Nc4cc(c2ccc3nc(sc3c2
    )NC(=O)C)cnc4Cl; CC(=O)Nc1nc2ccc(cc2s1)c
    3cc(c(nc3)Cl)NS(=O)(=O)c4ccc(cc4)F; CC(=
    O)Nc1sc2cc(ccc2n1)c3cnc(Cl)c(N[S](=O)(=O
    )c4ccc(F)cc4)c3    		 N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
    33625
    QK1    		 2 C32 H43 F N4 O7 S2 InChI=1S/C32H43FN4O7S2/c1
    -19(2)17-37(46(40,41)23-9
    -10-25-29(16-23)45-31(35-
    25)34-20(3)4)18-27(38)26(
    15-21-5-7-22(33)8-6-21)36
    -32(39)44-28-12-14-43-30-
    24(28)11-13-42-30/h5-10,1
    6,19-20,24,26-28,30,38H,1
    1-15,17-18H2,1-4H3,(H,34,
    35)(H,36,39)/t24-,26-,27+
    ,28-,30+/m0/s1;
    WPVDDEUIEFPGMZ-JMLJTDODSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)
    O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c
    4ccc5c(c4)sc(n5)NC(C)C; CC(C)CN(CC(C(Cc1
    ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=
    O)c4ccc5c(c4)sc(n5)NC(C)C; CC(C)CN(C[CH]
    (O)[CH](Cc1ccc(F)cc1)NC(=O)O[CH]2CCO[CH]
    3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc
    5c4; CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O
    )Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)
    (=O)=O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F
    )cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[
    S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4    		 (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    33626
    QK2
    CHEMBL5095238    		 1 C18 H24 F N3 O2 InChI=1S/C18H24FN3O2/c1-1
    2-10-15(19)17-16(11-12)22
    (18(23)20-17)14-2-6-21(7-
    3-14)13-4-8-24-9-5-13/h10
    -11,13-14H,2-9H2,1H3,(H,2
    0,23);
    KRRSQJOVDWYKHH-UHFFFAOYSA-N    		 Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c
    1; Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CC
    OCC4    		 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
    33627
    QK3    		 2 C25 H22 Cl N5 O3 InChI=1S/C25H22ClN5O3/c26
    -18-5-6-22-20(11-18)25(7-
    10-34-22,15-29-23(32)14-3
    1-9-8-27-16-31)24(33)30-2
    1-13-28-12-17-3-1-2-4-19(
    17)21/h1-6,8-9,11-13,16H,
    7,10,14-15H2,(H,29,32)(H,
    30,33)/t25-/m0/s1;
    BSTRMBRUYYSEKM-VWLOTQADSA-N    		 Clc1ccc2OCC[C@@](CNC(=O)Cn3ccnc3)(C(=O)N
    c4cncc5ccccc45)c2c1; c1ccc2c(c1)cncc2NC(
    =O)C3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5;
    c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CNC(=O)Cn5ccnc5; Clc1ccc2OCCC(CNC(
    =O)Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21;
    Clc1ccc2OCC[C](CNC(=O)Cn3ccnc3)(C(=O)Nc4
    cncc5ccccc45)c2c1    		 (4R)-6-chloro-4-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33628
    QK5
    ZINC000066166995    		 2 C27 H24 N6 S InChI=1S/C27H24N6S/c1-18-
    25(21-8-4-12-29-26(21)33(
    18)15-11-28)20-7-5-14-32(
    17-20)27-30-13-10-22(31-2
    7)24-16-19-6-2-3-9-23(19)
    34-24/h2-4,6,8-10,12-13,1
    6,20H,5,7,14-15,17H2,1H3/
    t20-/m0/s1;
    OZRJTNXVIRAQAD-FQEVSTJZSA-N    		 N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5s
    c4ccccc4c5)C6; Cc1n(CC#N)c2ncccc2c1[CH]3
    CCCN(C3)c4nccc(n4)c5sc6ccccc6c5; Cc1c(c2
    cccnc2n1CC#N)[C@H]3CCCN(C3)c4nccc(n4)c5c
    c6ccccc6s5; Cc1n(CC#N)c2ncccc2c1[C@H]3CC
    CN(C3)c4nccc(n4)c5sc6ccccc6c5; Cc1c(c2cc
    cnc2n1CC#N)C3CCCN(C3)c4nccc(n4)c5cc6cccc
    c6s5    		 (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
    33629
    QK6    		 1 C16 H15 F N4 O3 InChI=1S/C16H15FN4O3/c17-
    9-1-2-11-12(5-9)20-15-14(
    11)16(19-8-18-15)21-3-4-2
    4-10(7-21)6-13(22)23/h1-2
    ,5,8,10H,3-4,6-7H2,(H,22,
    23)(H,18,19,20)/t10-/m1/s
    1;
    ZSSRFZSFZVHJBJ-SNVBAGLBSA-N    		 OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)
    ccc4c23; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC
    OC(C4)CC(=O)O; c1cc2c(cc1F)[nH]c3c2c(ncn
    3)N4CCO[C@@H](C4)CC(=O)O; OC(=O)C[CH]1CN
    (CCO1)c2ncnc3[nH]c4cc(F)ccc4c23; O=C(O)C
    C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12    		 [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
    33630
    QK7
    CHEMBL4637426    		 2 C21 H31 N5 O S InChI=1S/C21H31N5OS/c1-13
    -7-14(13)10-27-20(2,3)16-
    8-17(16)21-12-26(19-23-5-
    4-6-24-19)9-15(21)11-28-1
    8(22)25-21/h4-6,13-17H,7-
    12H2,1-3H3,(H2,22,25)/t13
    -,14+,15+,16-,17-,21+/m1/
    s1;
    BFGQEVKVRRYAQC-IFEDNLKFSA-N    		 C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N
    )=N4)(C)C; CC1CC1COC(C)(C)C2CC2C34CN(CC3
    CSC(=N4)N)c5ncccn5; C[C@@H]1C[C@H]1COC(C
    )(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N
    4)N)c5ncccn5; C[CH]1C[CH]1COC(C)(C)[CH]2
    C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5    		 (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
    33631
    QK8
    CHEMBL5314959    		 1 C20 H35 N3 O3 InChI=1S/C20H35N3O3/c1-3-
    26-19(25)23-12-4-6-17(9-1
    5-23)22-13-7-16(8-14-22)1
    8(24)21-20(2)10-5-11-20/h
    16-17H,3-15H2,1-2H3,(H,21
    ,24)/t17-/m0/s1;
    AQEAWDQQWHVFAX-KRWDZBQOSA-N    		 CCOC(=O)N1CCCC(CC1)N2CCC(CC2)C(=O)NC3(CC
    C3)C; CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)
    C(=O)NC3(C)CCC3; CCOC(=O)N1CCC[C@@H](CC1
    )N2CCC(CC2)C(=O)NC3(CCC3)C; CCOC(=O)N1CC
    C[CH](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3    		 ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
    33632
    QK9
    CHEMBL1080588
    ZINC000035950127    		 10 C13 H8 Br F2 N5 InChI=1S/C13H8BrF2N5/c14-
    7-1-2-9-8(3-7)13-17-5-19-
    21(13)4-10-11(12(15)16)18
    -6-20(9)10/h1-3,5-6,12H,4
    H2;
    AFJRYPJIKHMNGL-UHFFFAOYSA-N    		 FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24; c1cc
    -2c(cc1Br)-c3ncnn3Cc4n2cnc4C(F)F    		 5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
    33633
    QKA
    CHEMBL4643727    		 2 C19 H26 N6 O S InChI=1S/C19H26N6OS/c1-11
    -5-12(11)7-23-16(26)14-6-
    15(14)19-10-25(18-21-3-2-
    4-22-18)8-13(19)9-27-17(2
    0)24-19/h2-4,11-15H,5-10H
    2,1H3,(H2,20,24)(H,23,26)
    /t11-,12+,13+,14-,15-,19+
    /m1/s1;
    UKXLLHCQBVONES-MPDRSUQMSA-N    		 CC1CC1CNC(=O)C2CC2C34CN(CC3CSC(=N4)N)c5n
    cccn5; C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]
    34CN(C[CH]3CSC(=N4)N)c5ncccn5; C[C@@H]1C
    [C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34CN(C[C@
    H]3CSC(=N4)N)c5ncccn5; C5C(CNC(=O)C1CC1C
    34CN(c2ncccn2)CC3CSC(=N4)N)C5C    		 (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
    33634
    QKB    		 1 C19 H14 Cl F N2 O2 InChI=1S/C19H14ClFN2O2/c2
    0-12-2-4-18-16(7-12)14(5-
    6-25-18)19(24)23-17-10-22
    -9-11-1-3-13(21)8-15(11)1
    7/h1-4,7-10,14H,5-6H2,(H,
    23,24)/t14-/m1/s1;
    YVSNGUCAHVBFFA-CQSZACIVSA-N    		 c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(
    cc4)Cl; Fc1ccc2cncc(NC(=O)[CH]3CCOc4ccc(
    Cl)cc34)c2c1; c1cc2cncc(c2cc1F)NC(=O)C3C
    COc4c3cc(cc4)Cl; Fc1cc2c(cc1)cncc2NC(=O)
    C1CCOc2ccc(Cl)cc21; Fc1ccc2cncc(NC(=O)[C
    @@H]3CCOc4ccc(Cl)cc34)c2c1    		 (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33635
    QKC    		 2 C16 H17 F N4 O2 S InChI=1S/C16H17FN4O2S/c1-
    24(22,23)11-3-2-6-21(8-11
    )16-14-12-5-4-10(17)7-13(
    12)20-15(14)18-9-19-16/h4
    -5,7,9,11H,2-3,6,8H2,1H3,
    (H,18,19,20)/t11-/m1/s1;
    VROCEIAKWXKTQX-LLVKDONJSA-N    		 CS(=O)(=O)[C@@H]1CCCN(C1)c2c3c4ccc(cc4[n
    H]c3ncn2)F; C[S](=O)(=O)[C@@H]1CCCN(C1)c
    2ncnc3[nH]c4cc(F)ccc4c23; C[S](=O)(=O)[C
    H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23; CS
    (=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3
    c12; CS(=O)(=O)C1CCCN(C1)c2c3c4ccc(cc4[n
    H]c3ncn2)F    		 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole
    33636
    QKD
    ZINC000219491952    		 1 C12 H17 N O2 S2 InChI=1S/C12H17NO2S2/c1-2
    -15-12(14)13-6-5-11(17-9-
    7-13)10-4-3-8-16-10/h3-4,
    8,11H,2,5-7,9H2,1H3/t11-/
    m0/s1;
    NSCONUJRWPNDSH-NSHDSACASA-N    		 CCOC(=O)N1CCS[CH](CC1)c2sccc2; CCOC(=O)N
    1CCS[C@@H](CC1)c2sccc2; CCOC(=O)N1CCC(SC
    C1)c2cccs2; C2N(C(OCC)=O)CCC(c1sccc1)SC2
    ; CCOC(=O)N1CC[C@H](SCC1)c2cccs2    		 ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
    33637
    QKE    		 1 C19 H22 Cl N3 O3 InChI=1S/C19H22ClN3O3/c20
    -17-9-8-14(26-17)12-22-18
    (24)16-7-4-10-23(16)19(25
    )15(21)11-13-5-2-1-3-6-13
    /h1-3,5-6,8-9,15-16H,4,7,
    10-12,21H2,(H,22,24)/t15-
    ,16+/m1/s1;
    XGOKTDLKXWDHGQ-CVEARBPZSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    c3oc(Cl)cc3; c1ccc(cc1)C[C@H](C(=O)N2CCC
    [C@H]2C(=O)NCc3ccc(o3)Cl)N; N[CH](Cc1ccc
    cc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3; c
    1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(o3)
    Cl)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
    33638
    QKF    		 10 C21 H22 N4 O5 S InChI=1S/C21H22N4O5S/c1-1
    4-3-4-16(11-22-14)20-18(1
    5(2)30-24-20)13-29-19-6-5
    -17(12-23-19)21(26)25-7-9
    -31(27,28)10-8-25/h3-6,11
    -12H,7-10,13H2,1-2H3;
    PGCOYJGVAHWCFP-UHFFFAOYSA-N    		 Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)
    N4CCS(=O)(=O)CC4; Cc1onc(c1COc2ccc(cn2)C
    (=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4    		 [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
    33639
    QKG
    CHEMBL4474836    		 4 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-11
    -17-14(7-8-19-11)13-6-5-1
    2(22-2)10-15(13)20(17)9-3
    -4-16(18)21/h5-8,10H,3-4,
    9H2,1-2H3,(H2,18,21);
    MRZRJTZGNFPMNY-UHFFFAOYSA-N    		 Cc1c2c(ccn1)c3ccc(cc3n2CCCC(=O)N)OC; COc
    1ccc2c(c1)n(CCCC(N)=O)c3c(C)nccc23; C(Cn
    3c1c(ccc(c1)OC)c2ccnc(C)c23)CC(=O)N    		 4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
    33640
    QKH    		 0 C49 H84 O35 InChI=1S/C49H84O35/c1-64-
    14-21-34-28(62)40(68-5)48
    (77-21)80-32-17(10-52)74-
    46(38(66-3)26(32)60)79-31
    -16(9-51)71-43(24(58)23(3
    1)57)78-30-15(8-50)72-44(
    25(59)22(30)56)83-35-19(1
    2-54)73-45(29(63)37(35)65
    -2)84-36-20(13-55)76-49(4
    2(70-7)41(36)69-6)81-33-1
    8(11-53)75-47(82-34)39(67
    -4)27(33)61/h15-63H,8-14H
    2,1-7H3/t15-,16-,17-,18-,
    19-,20-,21-,22-,23-,24-,2
    5-,26+,27+,28+,29-,30-,31
    -,32-,33-,34-,35-,36-,37-
    ,38-,39-,40-,41+,42-,43-,
    44-,45-,46-,47-,48-,49-/m
    1/s1;
    GWQZGLPMECXEIW-BHDJXRNPSA-N    		 COC[CH]1O[CH]2O[CH]3[CH](O)[CH](OC)[CH](
    O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4
    CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[C
    H]6[CH](CO)O[CH](O[CH]7[CH](CO)O[CH](O[C
    H]8[CH](O)[CH](OC)[CH](O[CH]8CO)O[CH]1[C
    H](O)[CH]2OC)[CH](OC)[CH]7OC)[CH](O)[CH]
    6OC; COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H]
    (O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O
    )OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O
    )O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)
    O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)
    O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC)
    OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8
    O)OC)CO)CO)CO)CO)CO)CO)OC)O; COC[C@H]1O[
    C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@H](O[C
    @@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[
    C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O
    [C@@H]5CO)O[C@@H]6[C@@H](CO)O[C@H](O[C@@
    H]7[C@@H](CO)O[C@H](O[C@H]8[C@H](O)[C@@H
    ](OC)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@
    H]2OC)[C@H](OC)[C@H]7OC)[C@H](O)[C@H]6OC
    ; O(C)C2C(O)C1OC8OC(CO)C(OC7OC(CO)C(OC6O
    C(CO)C(OC5OC(C(OC4OC(CO)C(OC3OC(COC)C(OC
    2OC1CO)C(O)C3OC)C(O)C4OC)C(O)C5O)CO)C(O)
    C6O)C(OC)C7O)C(OC)C8OC; COCC1C2C(C(C(O1)
    OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)O)OC5C(OC
    (C(C5O)O)OC6C(OC(C(C6OC)O)OC7C(OC(C(C7OC
    )OC)OC8C(OC(O2)C(C8O)OC)CO)CO)CO)CO)CO)C
    O)OC)O    		 Methyl-cyclo-hepta-amylose;
    Methyl-beta-cyclodextrin;
    (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R, 46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14, 17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane -36,37,38,39,41,44,46,48-octol
    33641
    QKI    		 2 C17 H12 Cl2 N2 O2 InChI=1S/C17H12Cl2N2O2/c1
    8-13-6-5-10(7-14(13)19)16
    (22)17(23)21-15-9-20-8-11
    -3-1-2-4-12(11)15/h1-9,16
    ,22H,(H,21,23)/t16-/m0/s1;
    CKFWJQDYTZGUBQ-INIZCTEOSA-N    		 c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl
    )O; O[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl
    )c(Cl)c3; c1ccc2c(c1)cncc2NC(=O)[C@H](c3
    ccc(c(c3)Cl)Cl)O; O[CH](C(=O)Nc1cncc2ccc
    cc12)c3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)C(O
    )C(=O)Nc1cncc2ccccc21    		 (2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide
    33642
    QKJ    		 3 C18 H24 N4 O4 InChI=1S/C18H24N4O4/c1-2-
    14-16(17(19)22-18(20)21-1
    4)26-10-4-9-25-13-6-3-5-1
    2(11-13)7-8-15(23)24/h3,5
    -6,11H,2,4,7-10H2,1H3,(H,
    23,24)(H4,19,20,21,22);
    HMQJRDLOETYJSB-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)
    O; c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N
    )N; CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O
    )c2    		 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    33643
    QKK    		 1 C12 H11 F2 N7 O5 S2 InChI=1S/C12H11F2N7O5S2/c
    13-5-1-4(2-6(14)7(5)18-12
    (24)20-19-11(15)16)28(25,
    26)21-9-8(10(22)23)17-3-2
    7-9/h1-3,21H,(H,22,23)(H4
    ,15,16,19)(H2,18,20,24);
    MDBJDQPFGYPCRJ-UHFFFAOYSA-N    		 [H]/N=C(\N)/NNC(=O)Nc1c(cc(cc1F)S(=O)(=O
    )Nc2c(ncs2)C(=O)O)F; c1c(cc(c(c1F)NC(=O)
    NNC(=N)N)F)S(=O)(=O)Nc2c(ncs2)C(=O)O; NC
    (=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2
    scnc2C(O)=O    		 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
    33644
    QKL    		 1 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c25-1
    9(12-5-7-14(8-6-12)22-21(
    28)23-15-9-10-15)24-18-16
    -4-2-1-3-13(16)11-17(18)2
    0(26)27/h1-8,15,17-18H,9-
    11H2,(H,24,25)(H,26,27)(H
    2,22,23,28)/t17-,18-/m0/s
    1;
    PQRRGZUIGKDGBP-ROUUACIJSA-N    		 c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC
    4CC4)C(=O)O; OC(=O)[CH]1Cc2ccccc2[CH]1NC
    (=O)c3ccc(NC(=O)NC4CC4)cc3; O=C(NC1CC1)N
    c1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O; c1c
    cc2c(c1)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC
    (=O)NC4CC4)C(=O)O; OC(=O)[C@H]1Cc2ccccc2
    [C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    33645
    QKM
    CHEMBL409153
    DB11633
    ZINC000001485935    		 6 C22 H17 F2 N5 O S InChI=1S/C22H17F2N5OS/c1-
    14(21-28-20(10-31-21)16-4
    -2-15(9-25)3-5-16)22(30,1
    1-29-13-26-12-27-29)18-8-
    17(23)6-7-19(18)24/h2-8,1
    0,12-14,30H,11H2,1H3/t14-
    ,22+/m0/s1;
    DDFOUSQFMYRUQK-RCDICMHDSA-N    		 C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3c
    ncn3)c4cc(F)ccc4F; CC(C(c1c(ccc(c1)F)F)(
    Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4; CC(c1
    nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(cc
    c4F)F)O; C[C@@H](c1scc(n1)c2ccc(cc2)C#N)
    [C@](O)(Cn3cncn3)c4cc(F)ccc4F; C[C@@H](c
    1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4c
    c(ccc4F)F)O    		 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile;
    Isavuconazole
    33646
    QKO    		 2 C16 H18 N6 O4 S2 InChI=1S/C16H18N6O4S2/c17
    -28(25,26)13-6-4-11(5-7-1
    3)18-16(27)19-12-8-9-21(1
    0-12)14-2-1-3-15(20-14)22
    (23)24/h1-7,12H,8-10H2,(H
    2,17,25,26)(H2,18,19,27)/
    t12-/m1/s1;
    UGISTPKBCRPMAL-GFCCVEGCSA-N    		 N[S](=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(C2)c
    3cccc(n3)[N+]([O-])=O)cc1; c1cc(nc(c1)[N
    +](=O)[O-])N2CCC(C2)NC(=S)Nc3ccc(cc3)S(=
    O)(=O)N; c1cc(nc(c1)[N+](=O)[O-])N2CC[C@
    H](C2)NC(=S)Nc3ccc(cc3)S(=O)(=O)N; N[S](
    =O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n
    3)[N+]([O-])=O)cc1    		 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea;
    (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
    33647
    QKP
    CHEMBL4557050    		 1 C27 H34 N2 O6 InChI=1S/C27H34N2O6/c1-17
    -10-19(23-14-22(31)26-24(
    33-5)12-21(32-4)13-25(26)
    35-23)11-18(2)27(17)34-16
    -20(30)15-29-8-6-28(3)7-9
    -29/h10-14,20,30H,6-9,15-
    16H2,1-5H3/t20-/m1/s1;
    UDPXIEUTIPNLKC-HXUWFJFHSA-N    		 COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C
    H](O)CN4CCN(C)CC4)c(C)c3; c2(OCC(CN1CCN(
    CC1)C)O)c(cc(cc2C)C3=CC(c4c(cc(cc4O3)OC)
    OC)=O)C; Cc1cc(cc(c1OC[C@@H](CN2CCN(CC2)
    C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3; COc1c
    c(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O
    )CN4CCN(C)CC4)c(C)c3; Cc1cc(cc(c1OCC(CN2
    CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O
    3    		 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
    33648
    QKQ
    CHEMBL525112
    ZINC000001739875    		 12 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-29
    -18-6-3-16(4-7-18)19-14-2
    4-13-17-5-8-20(26-21(17)1
    9)22(28)25-9-2-11-27-12-1
    0-23-15-27/h3-8,10,12-15H
    ,2,9,11H2,1H3,(H,25,28);
    HZXZTAAZILWOMG-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4c
    cnc4; COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)N
    CCCn4ccnc4    		 ~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
    33649
    QKR    		 2 C17 H10 Cl2 F2 N2 O InChI=1S/C17H10Cl2F2N2O/c
    18-13-6-5-11(7-14(13)19)1
    7(20,21)16(24)23-15-9-22-
    8-10-3-1-2-4-12(10)15/h1-
    9H,(H,23,24);
    RSRGRXAYHCGNSK-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)C(F)(F)C(=O)Nc1cncc2ccccc2
    1; c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl
    )Cl)(F)F; FC(F)(C(=O)Nc1cncc2ccccc12)c3c
    cc(Cl)c(Cl)c3    		 2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide
    33650
    QKT
    CHEMBL1395343
    ZINC000004245652    		 1 C22 H27 N3 O4 InChI=1S/C22H27N3O4/c26-2
    1(23-18-10-4-1-5-11-18)28
    -17-20(16-25-14-8-3-9-15-
    25)29-22(27)24-19-12-6-2-
    7-13-19/h1-2,4-7,10-13,20
    H,3,8-9,14-17H2,(H,23,26)
    (H,24,27)/t20-/m0/s1;
    YUGZHQHSNYIFLG-FQEVSTJZSA-N    		 O=C(Nc1ccccc1)OC[C@H](CN2CCCCC2)OC(=O)Nc
    3ccccc3; c1ccc(cc1)NC(=O)OCC(CN2CCCCC2)O
    C(=O)Nc3ccccc3; O=C(Nc1ccccc1)OC[CH](CN2
    CCCCC2)OC(=O)Nc3ccccc3; c1ccc(cc1)NC(=O)
    OC[C@H](CN2CCCCC2)OC(=O)Nc3ccccc3    		 Diperodon (S-enantiomer)
    33651
    QKU
    CHEMBL4172334
    ZINC000016947602    		 3 C14 H12 O3 InChI=1S/C14H12O3/c15-9-1
    0-3-1-4-11(7-10)12-5-2-6-
    13(8-12)14(16)17/h1-8,15H
    ,9H2,(H,16,17);
    SWVDMIKPVOEKNC-UHFFFAOYSA-N    		 OCc1cccc(c1)c2cccc(c2)C(O)=O; c1cc(cc(c1
    )c2cccc(c2)C(=O)O)CO    		 3-[3-(hydroxymethyl)phenyl]benzoic acid
    33652
    QKV
    ZINC000066166996    		 2 C13 H16 Br N O3 InChI=1S/C13H16BrNO3/c14-
    11-1-2-12-10(7-11)8-17-13
    (18-12)3-5-15(9-16)6-4-13
    /h1-2,7,16H,3-6,8-9H2;
    VLYIBJZWDPQNBB-UHFFFAOYSA-N    		 OCN1CCC2(CC1)OCc3cc(Br)ccc3O2; c1cc2c(cc
    1Br)COC3(O2)CCN(CC3)CO; Brc2ccc1OC3(OCc1
    c2)CCN(CO)CC3    		 (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
    33653
    QKW
    ZINC000000381702    		 1 C13 H10 Cl N O2 InChI=1S/C13H10ClNO2/c14-
    12-5-3-10(4-6-12)9-17-13(
    16)11-2-1-7-15-8-11/h1-8H
    ,9H2;
    FLUZHFKASOGKOP-UHFFFAOYSA-N    		 Clc1ccc(COC(=O)c2cccnc2)cc1; c1cc(cnc1)C
    (=O)OCc2ccc(cc2)Cl    		 (4-chlorophenyl)methyl pyridine-3-carboxylate
    33654
    QKX    		 1 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c25-1
    9(12-5-7-14(8-6-12)22-21(
    28)23-15-9-10-15)24-18-16
    -4-2-1-3-13(16)11-17(18)2
    0(26)27/h1-8,15,17-18H,9-
    11H2,(H,24,25)(H,26,27)(H
    2,22,23,28)/t17-,18+/m0/s
    1;
    PQRRGZUIGKDGBP-ZWKOTPCHSA-N    		 c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc(cc
    3)NC(=O)NC4CC4)C(=O)O; c1ccc2c(c1)CC(C2N
    C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O; OC(=
    O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)N
    C4CC4)cc3; O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC
    1c2ccccc2CC1C(=O)O; OC(=O)[C@H]1Cc2ccccc
    2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    33655
    QKY    		 1 C18 H25 N3 O InChI=1S/C18H25N3O/c1-21-
    16(22)18(20-17(21)19,15-1
    0-6-3-7-11-15)13-12-14-8-
    4-2-5-9-14/h3,6-7,10-11,1
    4H,2,4-5,8-9,12-13H2,1H3,
    (H2,19,20)/t18-/m1/s1;
    MVFBZVZUDDWALG-GOSISDBHSA-N    		 CN1C(=O)[C@@](N=C1N)(CCC2CCCCC2)c3ccccc3
    ; CN1C(=N[C](CCC2CCCCC2)(C1=O)c3ccccc3)N
    ; N1=C(N)N(C)C(=O)C1(c2ccccc2)CCC3CCCCC3
    ; CN1C(=O)C(N=C1N)(CCC2CCCCC2)c3ccccc3;
    CN1C(=N[C@@](CCC2CCCCC2)(C1=O)c3ccccc3)N    		 (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one
    33656
    QKZ
    CHEMBL1736728
    ZINC000000030531    		 2 C12 H10 Cl N3 O InChI=1S/C12H10ClN3O/c13-
    10-4-2-9(3-5-10)8-11(17)1
    6-12-14-6-1-7-15-12/h1-7H
    ,8H2,(H,14,15,16,17);
    RHMYHGQXWBKCMJ-UHFFFAOYSA-N    		 Clc1ccc(CC(=O)Nc2ncccn2)cc1; c1cnc(nc1)N
    C(=O)Cc2ccc(cc2)Cl    		 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide
    33657
    QL0    		 1 C11 H13 N O2 S InChI=1S/C11H13NO2S/c1-12
    (5-6-15)11(14)10-4-2-3-9(
    7-10)8-13/h2-4,7-8,15H,5-
    6H2,1H3;
    SKJMEJHMSSKOTJ-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1cccc(C=O)c1; CN(CCS)C(=O)c
    1cccc(c1)C=O    		 3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    33658
    QL1    		 1 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-24
    -18(25)21(23-19(24)22,16-
    3-5-17(26-2)6-4-16)20-10-
    13-7-14(11-20)9-15(8-13)1
    2-20/h3-6,13-15H,7-12H2,1
    -2H3,(H2,22,23)/t13-,14+,
    15-,20-,21-/m1/s1;
    BGCGXOOJJMGOQV-JQGYYDNOSA-N    		 COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5C
    C(CC(C5)C3)C4; N4(C(N)=NC(C13CC2CC(C1)CC
    (C2)C3)(C4=O)c5ccc(cc5)OC)C; CN1C(=O)C(N
    =C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4;
    COc1ccc(cc1)[C]2(N=C(N)N(C)C2=O)C34CC5C
    C(CC(C5)C3)C4; CN1C(=O)[C@](N=C1N)(c2ccc
    (cc2)OC)C34CC5CC(C3)CC(C5)C4    		 (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
    33659
    QL2
    CHEMBL567341    		 1 C14 H10 F2 N6 InChI=1S/C14H10F2N6/c1-2-
    22-7-18-12-13(20-11(6-17)
    21-14(12)22)19-10-4-8(15)
    3-9(16)5-10/h3-5,7H,2H2,1
    H3,(H,19,20,21);
    SZYYBVWPURUFRR-UHFFFAOYSA-N    		 CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N; CCn
    1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N; Fc1c
    c(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N    		 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
    33660
    QL3    		 2 C25 H21 Cl N4 O2 InChI=1S/C25H21ClN4O2/c1-
    17(31)29-24-10-9-22(15-28
    -24)30(16-18-5-4-7-21(26)
    11-18)25(32)12-20-14-27-1
    3-19-6-2-3-8-23(19)20/h2-
    11,13-15H,12,16H2,1H3,(H,
    28,29,31);
    LTNIKFLJOUNFAI-UHFFFAOYSA-N    		 O=C(C)Nc1ccc(cn1)N(Cc1cccc(Cl)c1)C(=O)Cc
    1cncc2ccccc21; CC(=O)Nc1ccc(cn1)N(Cc2ccc
    c(c2)Cl)C(=O)Cc3cncc4c3cccc4; CC(=O)Nc1c
    cc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4cccc
    c34    		 N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
    33661
    QL4    		 2 C19 H23 N2 O8 P InChI=1S/C19H23N2O8P/c1-1
    3-19(24)17(14(9-20-13)11-
    29-30(25,26)27)10-21-15(7
    -8-18(22)23)12-28-16-5-3-
    2-4-6-16/h2-6,9-10,15,24H
    ,7-8,11-12H2,1H3,(H,22,23
    )(H2,25,26,27)/b21-10+/t1
    5-/m0/s1;
    HMMHDPPNPMIPCH-LKKXKRCMSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC
    (=O)O)COc2ccccc2)O; Cc1c(c(c(cn1)COP(=O)
    (O)O)C=NC(CCC(=O)O)COc2ccccc2)O; Cc1ncc(
    CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)COc2ccc
    cc2)c1O; N(=C/c1c(c(ncc1COP(O)(O)=O)C)O)
    \C(COc2ccccc2)CCC(=O)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[C@@H](CCC(O)=O)COc2ccccc2)c1O    		 (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid
    33662
    QL5
    CHEMBL1456302
    ZINC000000338718    		 3 C14 H13 N O2 InChI=1S/C14H13NO2/c1-10-
    3-4-11(2)13(9-10)17-14(16
    )12-5-7-15-8-6-12/h3-9H,1
    -2H3;
    MMVMRVVLUMIUAF-UHFFFAOYSA-N    		 Cc1ccc(C)c(OC(=O)c2ccncc2)c1; Cc1ccc(c(c
    1)OC(=O)c2ccncc2)C    		 (2,5-dimethylphenyl) pyridine-4-carboxylate
    33663
    QL6    		 2 C21 H20 N4 O4 InChI=1S/C21H20N4O4/c26-1
    9(12-5-7-13(8-6-12)23-21(
    29)24-14-9-10-14)22-11-16
    -15-3-1-2-4-17(15)25-18(1
    6)20(27)28/h1-8,14,25H,9-
    11H2,(H,22,26)(H,27,28)(H
    2,23,24,29);
    IKFUIKKYPURVDW-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc
    (cc3)NC(=O)NC4CC4; O=C(NC1CC1)Nc1ccc(cc1
    )C(=O)NCc1c2ccccc2[NH]c1C(=O)O; OC(=O)c1
    [nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)
    cc3    		 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid
    33664
    QL7
    CHEMBL4475494    		 4 C24 H27 F N6 O4 InChI=1S/C24H27FN6O4/c1-2
    4(2,34)20(25)14-30-13-15-
    10-18(19(11-16(15)23(30)3
    3)29-6-8-35-9-7-29)28-22(
    32)17-12-27-31-5-3-4-26-2
    1(17)31/h3-5,10-12,20,34H
    ,6-9,13-14H2,1-2H3,(H,28,
    32)/t20-/m1/s1;
    AUYCSWFYKYVCLD-HXUWFJFHSA-N    		 C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O
    )c3cnn4c3nccc4)N5CCOCC5; CC(C)([C@@H](CN
    1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4
    nccc5)F)O; CC(C)(O)[CH](F)CN1Cc2cc(NC(=O
    )c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5; CC(C)
    (C(CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4c
    nn5c4nccc5)F)O; CC(C)(O)[C@H](F)CN1Cc2cc
    (NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5    		 N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
    33665
    QL8
    CHEMBL5205953    		 2 C68 H80 N8 O14 S3 InChI=1S/C68H80N8O14S3/c1
    -45-60(91-44-70-45)49-20-
    16-47(17-21-49)41-69-63(8
    0)55-40-50(77)42-76(55)64
    (81)61(68(2,3)4)72-58(78)
    25-29-85-31-33-87-35-37-8
    9-39-38-88-36-34-86-32-30
    -84-27-8-10-46-18-22-51(2
    3-19-46)90-28-9-15-57-59(
    65(82)83)73-67(93-57)75-2
    6-24-48-11-7-12-52(53(48)
    43-75)62(79)74-66-71-54-1
    3-5-6-14-56(54)92-66/h5-7
    ,11-14,16-23,44,50,55,61,
    77H,9,15,24-43H2,1-4H3,(H
    ,69,80)(H,72,78)(H,82,83)
    (H,71,74,79)/t50-,55+,61-
    /m1/s1;
    LOJJAKUNUJJOKC-MXEISZGISA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc
    4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C
    (=O)Nc8nc9ccccc9s8)C(=O)O)O; Cc1c(scn1)c
    2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C
    @H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#
    Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6
    )C(=O)Nc8nc9ccccc9s8)C(=O)O)O; Cc1ncsc1c
    2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@
    @H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OC
    CCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9c
    cccc9n8)c7C6)cc4)C(C)(C)C)cc2; Cc1ncsc1c
    2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC
    (=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc
    (nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n
    8)c7C6)cc4)C(C)(C)C)cc2    		 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
    33666
    QL9    		 1 C11 H12 Br N O2 S InChI=1S/C11H12BrNO2S/c1-
    13(4-5-16)11(15)8-2-3-9(7
    -14)10(12)6-8/h2-3,6-7,16
    H,4-5H2,1H3;
    YFMWQGAVWWMYCW-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccc(c(c1)Br)C=O; CN(CCS)C(
    =O)c1ccc(C=O)c(Br)c1    		 3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    33667
    QLA
    CHEMBL4566973    		 1 C16 H10 F N O3 InChI=1S/C16H10FNO3/c17-9
    -5-7-10(8-6-9)18-13-14(19
    )11-3-1-2-4-12(11)15(20)1
    6(13)21/h1-8,18,21H;
    AVGHWZUEYVXFON-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F
    ; C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)
    =O; OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O    		 2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
    33668
    QLB
    ZINC000071788564    		 11 C14 H30 O4 InChI=1S/C14H30O4/c1-2-3-
    4-5-6-7-9-16-11-13-18-14-
    12-17-10-8-15/h15H,2-14H2
    ,1H3;
    XIVLVYLYOMHUGB-UHFFFAOYSA-N    		 CCCCCCCCOCCOCCOCCO 2-[2-(2-octoxyethoxy)ethoxy]ethanol
    33669
    QLC    		 2 C20 H18 Cl2 N2 O3 InChI=1S/C20H18Cl2N2O3/c1
    -26-8-9-27-19(13-6-7-16(2
    1)17(22)10-13)20(25)24-18
    -12-23-11-14-4-2-3-5-15(1
    4)18/h2-7,10-12,19H,8-9H2
    ,1H3,(H,24,25)/t19-/m1/s1;
    NBMMVUFIILVGST-LJQANCHMSA-N    		 COCCOC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2c
    ccc3; COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)N
    c2cncc3c2cccc3; COCCO[C@@H](C(=O)Nc1cncc
    2ccccc12)c3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl
    )C(OCCOC)C(=O)Nc1cncc2ccccc21; COCCO[CH]
    (C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3    		 (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)acetamide
    33670
    QLD
    CHEMBL3699175
    ZINC000205371205    		 1 C30 H32 Cl N9 O5 InChI=1S/C30H32ClN9O5/c1-
    3-45-29(42)23-7-5-4-6-22(
    36-27(41)13-8-18-14-19(31
    )9-12-26(18)40-17-33-38-3
    9-40)28-32-16-25(37-28)21
    -11-10-20(15-24(21)35-23)
    34-30(43)44-2/h8-17,22-23
    ,35H,3-7H2,1-2H3,(H,32,37
    )(H,34,43)(H,36,41)/b13-8
    +/t22-,23+/m0/s1;
    BNKJNEZXZHRTHJ-GGRGIUQZSA-N    		 CCOC(=O)C1CCCCC(c2[nH]cc(n2)-c3ccc(cc3N1
    )NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl;
    CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(
    Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)O
    C)cc5N1; CCOC(=O)[CH]1CCCC[CH](NC(=O)C=C
    c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC
    (=O)OC)cc5N1; CCOC(=O)[C@H]1CCCC[C@@H](c
    2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/
    C=C/c4cc(ccc4n5cnnn5)Cl; [C@H](=CC(=O)NC
    2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(O
    CC)=O)c4cc(Cl)ccc4n5nnnc5    		 ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
    33671
    QLE
    ZINC000095921021    		 4 C22 H37 N O5 InChI=1S/C22H37NO5/c1-8-1
    9-14(2)9-10-18(24)15(3)13
    -16(4)21(17(5)22(26)27-19
    )28-20(25)11-12-23(6)7/h9
    -10,14-17,19,21H,8,11-13H
    2,1-7H3/b10-9+/t14-,15-,1
    6+,17-,19-,21+/m1/s1;
    ARTBSYNHBBHIBV-HSYQSNAQSA-N    		 O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)
    C1C)C)C)CC; 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)CCN(C)C)C)C)C; CCC1C(C=CC(=O)C(CC(C(C(
    C(=O)O1)C)OC(=O)CCN(C)C)C)C)C; CC[CH]1OC
    (=O)[CH](C)[CH](OC(=O)CCN(C)C)[CH](C)C[C
    H](C)C(=O)C=C[CH]1C; CC[C@H]1OC(=O)[C@H]
    (C)[C@@H](OC(=O)CCN(C)C)[C@@H](C)C[C@@H]
    (C)C(=O)/C=C/[C@H]1C    		 [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
    33672
    QLF    		 1 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c23-1
    5-5-1-4-12-13(15)8-14(19(
    25)26)16(12)22-18(24)11-7
    -10-3-2-6-20-17(10)21-9-1
    1/h1,4-5,7,9,14,16,23H,2-
    3,6,8H2,(H,20,21)(H,22,24
    )(H,25,26)/t14-,16+/m0/s1;
    FYBAGYYARXHEJD-GOEBONIOSA-N    		 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cn
    c4NCCCc4c3; c1cc2c(c(c1)O)CC(C2NC(=O)c3c
    c4c(nc3)NCCC4)C(=O)O; c1cc2c(c(c1)O)C[C@
    @H]([C@@H]2NC(=O)c3cc4c(nc3)NCCC4)C(=O)O
    ; OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cn
    c4NCCCc4c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1cnc2NCCCc2c1    		 (1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    33673
    QLG    		 0 C13 H18 N4 O4 InChI=1S/C13H18N4O4/c1-7(
    2)5-9-13(21)17(6-11(19)20
    )12(16-9)8(14)3-4-10(15)1
    8/h5,7,14H,3-4,6H2,1-2H3,
    (H2,15,18)(H,19,20)/b9-5+
    ,14-8-;
    XVNGQKZRCCJECM-AERIRECASA-N    		 [H]N=C(CCC(=O)N)C1=NC(=CC(C)C)C(=O)N1CC(
    =O)O; [H]/N=C(/CCC(=O)N)\C1=NC(=CC(C)C)C
    (=O)N1CC(=O)O; CC(C)\C=C/1N=C(N(CC(O)=O)
    C/1=O)C(=N)CCC(N)=O; O=C(N)CCC(=[N@H])C1
    =N/C(C(=O)N1CC(=O)O)=C/C(C)C; CC(C)C=C1N
    =C(N(CC(O)=O)C1=O)C(=N)CCC(N)=O    		 [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPROPYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (GLN-LEU-GLY)
    33674
    QLH
    CHEMBL4802159    		 4 C16 H15 F3 N4 InChI=1S/C16H15F3N4/c17-1
    6(18,19)11-6-12(21)9-23(8
    -11)14-4-3-10(7-20)15-13(
    14)2-1-5-22-15/h1-5,11-12
    H,6,8-9,21H2/t11-,12+/m0/
    s1;
    BJXYHBKEQFQVES-NWDGAFQWSA-N    		 c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F
    )F; c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H]
    (C3)N)C(F)(F)F; N[C@@H]1C[C@@H](CN(C1)c2
    ccc(C#N)c3ncccc23)C(F)(F)F; N[CH]1C[CH](
    CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F    		 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
    33675
    QLI
    ZINC000056874942    		 2 C10 H11 N O5 InChI=1S/C10H11NO5/c1-5(9
    (12)13)16-7-4-2-3-6(8(7)1
    1)10(14)15/h2-4,7-8H,1,11
    H2,(H,12,13)(H,14,15)/t7-
    ,8-/m0/s1;
    OKLGKGPAZUNROU-YUMQZZPRSA-N    		 C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O
    ; C=C(C(=O)O)OC1C=CC=C(C1N)C(=O)O; N[CH]
    1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O; N[C@@H
    ]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O; O=C
    (O)C1=CC=CC(O/C(C(=O)O)=C)C1N    		 (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid;
    2-amino-2-deoxy-isochorismic acid
    33676
    QLJ
    CHEMBL4645389
    ZINC000203929955    		 1 C32 H33 Cl N8 O5 InChI=1S/C32H33ClN8O5/c1-
    3-46-31(43)26-7-5-4-6-25(
    38-30(42)13-8-21-16-22(33
    )9-12-29(21)41-19-35-39-4
    0-41)28-17-20(14-15-34-28
    )24-11-10-23(18-27(24)37-
    26)36-32(44)45-2/h8-19,25
    -26,37H,3-7H2,1-2H3,(H,36
    ,44)(H,38,42)/b13-8+/t25-
    ,26+/m0/s1;
    SBASSQZHYOTWFU-RXPDHRDVSA-N    		 CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(
    Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)
    cc5N1; CCOC(=O)[C@H]1CCCC[C@@H](c2cc(ccn
    2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(
    ccc4n5cnnn5)Cl; C2(CCCCC(c3cc(c1c(cc(cc1
    )NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(
    ccc4n5nnnc5)Cl)C(OCC)=O; CCOC(=O)C1CCCCC
    (c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C
    =Cc4cc(ccc4n5cnnn5)Cl; CCOC(=O)[CH]1CCCC
    [CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4cc(c
    cn4)c5ccc(NC(=O)OC)cc5N1    		 ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
    33677
    QLL    		 1 C20 H18 N4 O2 S2 InChI=1S/C20H18N4O2S2/c1-
    27-17-10-21-20(22-19(17)2
    5)28-12-15-18-14(23-24-15
    )8-5-9-16(18)26-11-13-6-3
    -2-4-7-13/h2-10H,11-12H2,
    1H3,(H,23,24)(H,21,22,25);
    WPFAYHFCRNQLGD-UHFFFAOYSA-N    		 CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)n
    c1O; CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc
    4)[nH]n2; Oc1nc(ncc1SC)SCc1n[NH]c2cccc(O
    Cc3ccccc3)c21    		 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
    33678
    QLM
    CHEMBL4640111    		 1 C29 H30 Cl N9 O5 InChI=1S/C29H30ClN9O5/c1-
    43-28(41)22-6-4-3-5-21(35
    -26(40)12-7-17-13-18(30)8
    -11-25(17)39-16-32-37-38-
    39)27-31-15-24(36-27)20-1
    0-9-19(14-23(20)34-22)33-
    29(42)44-2/h7-16,21-22,34
    H,3-6H2,1-2H3,(H,31,36)(H
    ,33,42)(H,35,40)/b12-7+/t
    21-,22+/m0/s1;
    IMAMZDHZESKXTJ-VFPWRSFOSA-N    		 COC(=O)[C@H]1CCCC[C@@H](c2[nH]c(cn2)-c3c
    cc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5
    cnnn5)Cl; COC(=O)Nc1ccc2c(N[CH](CCCC[CH]
    (NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn
    5)C(=O)OC)c1; COC(=O)Nc1ccc2c(N[C@H](CCC
    C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5
    [nH]c2cn5)C(=O)OC)c1; COC(=O)C1CCCCC(c2[
    nH]c(cn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=C
    c4cc(ccc4n5cnnn5)Cl; [C@H](=CC(=O)NC2CCC
    CC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(=O)OC
    )c4cc(Cl)ccc4n5nnnc5    		 methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
    33679
    QLN
    CHEMBL3819187
    ZINC000221234642    		 1 C25 H16 N2 O3 InChI=1S/C25H16N2O3/c1-2-
    17-10-12-18(13-11-17)14-1
    5-23-26-22-9-4-3-8-21(22)
    24(28)27(23)20-7-5-6-19(1
    6-20)25(29)30/h1,3-16H,(H
    ,29,30)/b15-14+;
    WFDJIIYWQKNANN-CCEZHUSRSA-N    		 OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\
    c4ccc(cc4)C#C; C#Cc1ccc(cc1)C=CC2=Nc3ccc
    cc3C(=O)N2c4cccc(c4)C(=O)O; C#Cc1ccc(cc1
    )/C=C/C2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)
    O; OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=
    Cc4ccc(cc4)C#C    		 3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
    33680
    QLO    		 2 C22 H20 Cl N3 O3 InChI=1S/C22H20ClN3O3/c1-
    24-20(27)11-22(8-9-29-19-
    7-6-15(23)10-17(19)22)21(
    28)26-18-13-25-12-14-4-2-
    3-5-16(14)18/h2-7,10,12-1
    3H,8-9,11H2,1H3,(H,24,27)
    (H,26,28)/t22-/m0/s1;
    WFJMXJRCQHLHHH-QFIPXVFZSA-N    		 CNC(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc
    4c3cccc4; CNC(=O)CC1(CCOc2ccc(Cl)cc21)C(
    =O)Nc1cncc2ccccc21; CNC(=O)C[C]1(CCOc2cc
    c(Cl)cc12)C(=O)Nc3cncc4ccccc34; CNC(=O)C
    [C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cccc
    c34; CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O
    )Nc3cncc4c3cccc4    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33681
    QLP
    ZINC000016052507    		 4 C13 H20 N3 O8 P InChI=1S/C13H20N3O8P/c1-7
    -12(18)9(8(4-15-7)6-24-25
    (21,22)23)5-16-10(13(19)2
    0)2-3-11(14)17/h4,10,16,1
    8H,2-3,5-6H2,1H3,(H2,14,1
    7)(H,19,20)(H2,21,22,23)/
    t10-/m0/s1;
    TUUVENFNODJVKV-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(N)=O
    )C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    [C@@H](CCC(=O)N)C(=O)O)O; Cc1c(c(c(cn1)C
    OP(=O)(O)O)CNC(CCC(=O)N)C(=O)O)O; Cc1ncc
    (CO[P](O)(O)=O)c(CN[CH](CCC(N)=O)C(O)=O)
    c1O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O
    )CCC(=O)N    		 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE;
    N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
    33682
    QLQ
    CHEMBL4635331    		 1 C40 H49 N11 O5 InChI=1S/C40H49N11O5/c1-2
    6-21-28(22-29-25-44-48-34
    (26)29)24-32(46-38(54)51-
    15-8-40(9-16-51)31-3-2-10
    -43-35(31)47-39(55)56-40)
    36(52)45-33(23-27-4-11-41
    -12-5-27)37(53)50-19-17-4
    9(18-20-50)30-6-13-42-14-
    7-30/h2-3,6-7,10,13-14,21
    -22,25,27,32-33,41H,4-5,8
    -9,11-12,15-20,23-24H2,1H
    3,(H,44,48)(H,45,52)(H,46
    ,54)(H,43,47,55)/t32-,33+
    /m1/s1;
    LIPVCPUZWNTQHV-SAIUNTKASA-N    		 Cc1cc(C[CH](NC(=O)N2CCC3(CC2)OC(=O)Nc4nc
    ccc34)C(=O)N[CH](CC5CCNCC5)C(=O)N6CCN(CC
    6)c7ccncc7)cc8c[nH]nc18; Cc1cc(cc2c1n[nH
    ]c2)C[C@H](C(=O)N[C@@H](CC3CCNCC3)C(=O)N
    4CCN(CC4)c5ccncc5)NC(=O)N6CCC7(CC6)c8ccc
    nc8NC(=O)O7; Cc1cc(C[C@@H](NC(=O)N2CCC3(
    CC2)OC(=O)Nc4ncccc34)C(=O)N[C@@H](CC5CCN
    CC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18
    ; Cc1cc(cc2c1n[nH]c2)CC(C(=O)NC(CC3CCNCC
    3)C(=O)N4CCN(CC4)c5ccncc5)NC(=O)N6CCC7(C
    C6)c8cccnc8NC(=O)O7    		 ~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
    33683
    QLR
    CHEMBL574741
    ZINC000045285645    		 4 C19 H24 N4 O3 InChI=1S/C19H24N4O3/c1-6-
    12(7-8-14-11(2)22-19(21)2
    3-18(14)20)13-9-15(24-3)1
    7(26-5)16(10-13)25-4/h9-1
    0,12H,6H2,1-5H3,(H4,20,21
    ,22,23)/t12-/m0/s1;
    LMNOGGWYIMBHHK-LBPRGKRZSA-N    		 CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)
    OC)OC)OC; CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc
    (OC)c(OC)c(OC)c2; CC[C@@H](C#Cc1c(C)nc(N
    )nc1N)c2cc(OC)c(OC)c(OC)c2; C(#CC(c1cc(O
    C)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N; CCC(C
    #Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC    		 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
    33684
    QLS
    CHEMBL4647704    		 1 C28 H27 Cl F3 N9 O3 InChI=1S/C28H27ClF3N9O3/c
    1-44-27(43)35-18-8-9-19-2
    1(13-18)36-24(28(30,31)32
    )5-3-2-4-20(26-33-14-22(1
    9)38-26)37-25(42)11-6-16-
    12-17(29)7-10-23(16)41-15
    -34-39-40-41/h6-15,20,24,
    36H,2-5H2,1H3,(H,33,38)(H
    ,35,43)(H,37,42)/b11-6+/t
    20-,24+/m0/s1;
    UXHSEEJCQYWDBB-UENHJXRBSA-N    		 COC(=O)Nc1ccc-2c(c1)N[C@H](CCCC[C@@H](c3
    [nH]c2cn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
    )C(F)(F)F; COC(=O)Nc1ccc-2c(c1)NC(CCCCC(
    c3[nH]c2cn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
    )C(F)(F)F; COC(=O)Nc1ccc2c(N[C@H](CCCC[C
    @H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH
    ]c2cn5)C(F)(F)F)c1; COC(=O)Nc1ccc2c(N[CH
    ](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)
    c5[nH]c2cn5)C(F)(F)F)c1; [C@H](=CC(=O)NC
    2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F
    )(F)F)c4cc(Cl)ccc4n5nnnc5    		 methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
    33685
    QLT
    ZINC000170154663    		 4 C6 H15 Br Sn InChI=1S/3C2H5.BrH.Sn/c3*
    1-2;;/h3*1H2,2H3;1H;/q;;;
    ;+1/p-1;
    KQPIFPBKXYBDGV-UHFFFAOYSA-M    		 CC[Sn](CC)(CC)Br; CC[Sn](Br)(CC)CC Triethyltin bromide;
    bromanyl(triethyl)stannane
    33686
    QLU    		 1 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c23-1
    5-5-1-4-12-13(15)8-14(19(
    25)26)16(12)22-18(24)11-7
    -10-3-2-6-20-17(10)21-9-1
    1/h1,4-5,7,9,14,16,23H,2-
    3,6,8H2,(H,20,21)(H,22,24
    )(H,25,26)/t14-,16+/m1/s1;
    FYBAGYYARXHEJD-ZBFHGGJFSA-N    		 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cc4c(
    nc3)NCCC4)C(=O)O; c1cc2c(c(c1)O)CC(C2NC(
    =O)c3cc4c(nc3)NCCC4)C(=O)O; OC(=O)[CH]1C
    c2c(O)cccc2[CH]1NC(=O)c3cnc4NCCCc4c3; OC
    (=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cn
    c4NCCCc4c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1cnc2NCCCc2c1    		 (1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    33687
    QLV    		 2 C15 H20 F2 N2 O3 S InChI=1S/C15H20F2N2O3S/c1
    -22-14-12(9-13(10-18-14)1
    9-23(2,20)21)4-3-11-5-7-1
    5(16,17)8-6-11/h3-4,9-11,
    19H,5-8H2,1-2H3/b4-3+;
    KJXYCXXAVTYSCU-ONEGZZNKSA-N    		 COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F
    )CC2; c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(
    F)F)c2)NS(C)(=O)=O; COc1c(cc(cn1)NS(=O)(
    =O)C)C=CC2CCC(CC2)(F)F; COc1ncc(N[S](C)(
    =O)=O)cc1C=CC2CCC(F)(F)CC2; COc1c(cc(cn1
    )NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F    		 N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
    33688
    QLW
    ZINC000098209336    		 1 C22 H25 N2 InChI=1S/C22H25N2/c1-23(2
    )22-14-16-24(17-15-22)18-
    21-12-10-20(11-13-21)9-8-
    19-6-4-3-5-7-19/h3-7,10-1
    7H,8-9,18H2,1-2H3/q+1;
    NVUQPNNHWAKUOG-UHFFFAOYSA-N    		 N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)
    C; CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)c
    c1; CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccc
    cc3    		 N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
    33689
    QLX    		 4 C54 H65 Cl N10 O9 S2 InChI=1S/C54H65ClN10O9S2/
    c1-30(2)47(44-24-31(3)63-
    74-44)53(70)64-28-40(66)2
    5-43(64)52(69)60-41(36-8-
    10-38(11-9-36)50-33(5)58-
    29-75-50)26-45(67)56-16-1
    8-71-20-22-73-23-21-72-19
    -17-57-46(68)27-42-51-62-
    61-35(7)65(51)54-48(32(4)
    34(6)76-54)49(59-42)37-12
    -14-39(55)15-13-37/h8-15,
    24,29-30,40-43,47,66H,16-
    23,25-28H2,1-7H3,(H,56,67
    )(H,57,68)(H,60,69)/t40-,
    41+,42+,43+,47-/m1/s1;
    COKARWVIPXUBBF-RBFTVJCPSA-N    		 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=
    O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c
    6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O; Cc
    1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(CC(
    =O)NCCOCCOCCOCCNC(=O)CC3c4nnc(n4-c5c(c(c
    (s5)C)C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c
    8c(ncs8)C)O; CC(C)[CH](C(=O)N1C[CH](O)C[
    CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C
    [CH]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C
    )nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8; CC
    (C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[
    C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=
    C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)
    c6ccc(cc6)c7scnc7C)c8onc(C)c8    		 (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33690
    QLZ
    CHEMBL485962
    ZINC000045484447    		 2 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-4-
    6-15-14(17(19)22-18(20)21
    -15)8-5-7-12-11-13(23-2)9
    -10-16(12)24-3/h9-11H,4,6
    -7H2,1-3H3,(H4,19,20,21,2
    2);
    VSWSZIRWLYCVMG-UHFFFAOYSA-N    		 CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC; C
    CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC; n2c(
    c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC    		 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine
    33691
    QM1
    CHEMBL280828
    ZINC000002558689    		 2 C8 H7 N O4 InChI=1S/C8H7NO4/c10-6(11
    )4-5-2-1-3-9-7(5)8(12)13/
    h1-3H,4H2,(H,10,11)(H,12,
    13);
    HQPMJFFEXJELOQ-UHFFFAOYSA-N    		 OC(=O)Cc1cccnc1C(O)=O; c1cc(c(nc1)C(=O)O
    )CC(=O)O; c1cnc(c(c1)CC(O)=O)C(=O)O    		 3-(carboxymethyl)pyridine-2-carboxylic acid
    33692
    QM2
    CHEMBL4739879    		 1 C17 H14 N2 O2 S2 InChI=1S/C17H14N2O2S2/c20
    -15(21)8-22-17-16-13(18-9
    -19-17)7-14(23-16)12-5-3-
    11(4-6-12)10-1-2-10/h3-7,
    9-10H,1-2,8H2,(H,20,21);
    RUYKWEJPYZQKSG-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3c(s2)c(ncn3)SCC(=O)O)C4CC4
    ; OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4    		 2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
    33693
    QM3    		 4 C21 H15 Cl N2 O3 InChI=1S/C21H15ClN2O3/c22
    -14-5-6-18-16(9-14)21(7-8
    -27-18)10-19(25)24(20(21)
    26)17-12-23-11-13-3-1-2-4
    -15(13)17/h1-6,9,11-12H,7
    -8,10H2/t21-/m0/s1;
    QOLVOMOIQPMUFC-NRFANRHFSA-N    		 c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc
    5c4cc(cc5)Cl; Clc1ccc2OCC[C]3(CC(=O)N(C3
    =O)c4cncc5ccccc45)c2c1; Clc1ccc2OCC[C@]3
    (CC(=O)N(C3=O)c4cncc5ccccc45)c2c1; Clc1c
    cc2OCCC3(CC(=O)N(C3=O)c3cncc4ccccc43)c2c
    1; c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5
    c4cc(cc5)Cl    		 (1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
    33694
    QM4    		 2 C24 H22 N2 O7 InChI=1S/C24H22N2O7/c27-1
    9(28)8-2-13-1-6-17-14(11-
    13)3-4-15-12-16(5-7-18(15
    )17)22(29)26-10-9-25-20(2
    3(30)31)21(26)24(32)33/h1
    ,3-7,11-12,20-21,25H,2,8-
    10H2,(H,27,28)(H,30,31)(H
    ,32,33)/t20-,21+/m1/s1;
    HFORHLJMRYUNRV-RTWAWAEBSA-N    		 c1cc2c(ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O)O
    )C(=O)O)cc1CCC(=O)O; c1cc2c(ccc3c2ccc(c3
    )C(=O)N4CCN[C@H]([C@H]4C(=O)O)C(=O)O)cc1
    CCC(=O)O; OC(=O)CCc1ccc2c(ccc3cc(ccc23)C
    (=O)N4CCN[CH]([CH]4C(O)=O)C(O)=O)c1; OC(
    =O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[C@H
    ]([C@H]4C(O)=O)C(O)=O)c1; N1CCN(C(C1C(O)
    =O)C(O)=O)C(c4ccc3c2c(cc(CCC(O)=O)cc2)cc
    c3c4)=O    		 (2S,3R)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic acid
    33695
    QM5    		 6 C18 H21 N3 O6 InChI=1S/C18H21N3O6/c1-26
    -14-8-6-13(7-9-14)21-20-1
    2-4-2-11(3-5-12)10-27-16(
    18(24)25)15(19)17(22)23/h
    2-9,15-16,20-21H,10,19H2,
    1H3,(H,22,23)(H,24,25)/t1
    5-,16-/m0/s1;
    FVCUHYYDCQQINH-HOTGVXAUSA-N    		 COc1ccc(NNc2ccc(CO[C@@H]([C@H](N)C(O)=O)
    C(O)=O)cc2)cc1; COc1ccc(cc1)NNc2ccc(cc2)
    COC(C(C(=O)O)N)C(=O)O; COc1ccc(NNc2ccc(C
    O[CH]([CH](N)C(O)=O)C(O)=O)cc2)cc1; COc1
    ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O
    )O)N)C(=O)O    		 (2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid
    33696
    QM6    		 1 C21 H19 N3 O5 InChI=1S/C21H19N3O5/c25-1
    9(12-5-7-13(8-6-12)23-21(
    28)24-14-9-10-14)22-11-16
    -15-3-1-2-4-17(15)29-18(1
    6)20(26)27/h1-8,14H,9-11H
    2,(H,22,25)(H,26,27)(H2,2
    3,24,28);
    HQJPRWMHEFULOK-UHFFFAOYSA-N    		 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2o
    c1C(=O)O; c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=
    O)c3ccc(cc3)NC(=O)NC4CC4; OC(=O)c1oc2ccc
    cc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3    		 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid
    33697
    QM7    		 9 C22 H26 N4 O4 InChI=1S/C22H26N4O4/c1-4-
    5-18(12-27)25-22(28)17-8-
    9-20(24-11-17)29-13-19-15
    (3)30-26-21(19)16-7-6-14(
    2)23-10-16/h6-11,18,27H,4
    -5,12-13H2,1-3H3,(H,25,28
    )/t18-/m0/s1;
    QMARBOVOPHNZOR-SFHVURJKSA-N    		 CCC[C@@H](CO)NC(=O)c1ccc(nc1)OCc2c(onc2c
    3ccc(nc3)C)C; CCC[C@@H](CO)NC(=O)c1ccc(O
    Cc2c(C)onc2c3ccc(C)nc3)nc1; CCCC(CO)NC(=
    O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C; CCC
    [CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)
    nc3)nc1    		 6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
    33698
    QM8    		 0 C6 H13 N O2 S InChI=1S/C6H13NO2S/c7-5(6
    (8)9)3-1-2-4-10/h5,10H,1-
    4,7H2,(H,8,9)/t5-/m0/s1;
    HBMWPJLCTYKAGL-YFKPBYRVSA-N    		 C(CCS)CC(C(=O)O)N; N[CH](CCCCS)C(O)=O; N
    [C@@H](CCCCS)C(O)=O; C(CCS)C[C@@H](C(=O)
    O)N    		 6-Sulfanyl-L-norleucine;
    (2S)-2-azanyl-6-sulfanyl-hexanoic acid;
    6-mercaptonorleucine
    33699
    QM9    		 2 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c20
    -13-5-6-17-15(9-13)19(21,
    7-8-25-17)18(24)23-16-11-
    22-10-12-3-1-2-4-14(12)16
    /h1-6,9-11H,7-8,21H2,(H,2
    3,24)/t19-/m0/s1;
    RPJBJMKATYTDKW-IBGZPJMESA-N    		 N[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cccc
    c34; N[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cnc
    c4ccccc34; c1ccc2c(c1)cncc2NC(=O)[C@@]3(
    CCOc4c3cc(cc4)Cl)N; c1ccc2c(c1)cncc2NC(=
    O)C3(CCOc4c3cc(cc4)Cl)N; Clc1ccc2OCCC(N)
    (c2c1)C(=O)Nc1cncc2ccccc21    		 (4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33700
    QMA    		 1 C12 H10 O3 InChI=1S/C12H10O3/c1-15-9
    -3-4-10-8(6-9)2-5-12(14)1
    1(10)7-13/h2-7,14H,1H3;
    OTNKCGQLSHSABI-UHFFFAOYSA-N    		 COc1ccc2c(c1)ccc(c2C=O)O; c1cc(O)c(C=O)c
    2ccc(cc12)OC; COc1ccc2c(ccc(O)c2C=O)c1    		 2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
    33701
    QMB    		 0 C5 H11 N O2 S InChI=1S/C5H11NO2S/c6-4(5
    (7)8)2-1-3-9/h4,9H,1-3,6H
    2,(H,7,8)/t4-/m0/s1;
    TUMGFDAVJXBHMU-BYPYZUCNSA-N    		 C(CC(C(=O)O)N)CS; N[CH](CCCS)C(O)=O; N[C
    @@H](CCCS)C(O)=O; C(C[C@@H](C(=O)O)N)CS    		 5-Mercapto-norvaline;
    (2S)-2-azanyl-5-sulfanyl-pentanoic acid
    33702
    QMD    		 1 C19 H20 N3 O12 P InChI=1S/C19H20N3O12P/c1-
    8(18(28)29)34-35(31,32)33
    -7-14(25)15(26)13(24)6-22
    -12-5-10(23)3-2-9(12)4-11
    -16(22)20-19(30)21-17(11)
    27/h2-5,13-15,23-26H,1,6-
    7H2,(H,28,29)(H,31,32)(H,
    21,27,30)/t13-,14+,15-/m0
    /s1;
    QMXZMTIOXGWNQW-ZNMIVQPWSA-N    		 O[CH](CO[P](O)(=O)OC(=C)C(O)=O)[CH](O)[C
    H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13;
    C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(
    N=3)=O)O)(O)COP(O)(=O)O\C(=C)C(O)=O; C=C
    (C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1
    c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O; C=C
    (C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C
    3C1=NC(=O)NC3=O)O)O)O)O; O[C@H](CO[P](O)
    (=O)OC(=C)C(O)=O)[C@@H](O)[C@@H](O)CN1c2
    cc(O)ccc2C=C3C(=O)NC(=O)N=C13    		 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
    33703
    QME
    ZINC000001703729    		 1 C13 H16 N2 InChI=1S/C13H16N2/c1-2-6-
    11-10(5-1)9-13(15-11)12-7
    -3-4-8-14-12/h1-2,5-6,9,1
    2,14-15H,3-4,7-8H2/t12-/m
    1/s1;
    BNKHEDZUOBHGMW-GFCCVEGCSA-N    		 c1ccc2c(c1)cc([nH]2)C3CCCCN3; C1CC[C@@H]
    (NC1)c2[nH]c3ccccc3c2; c1ccc2c(c1)cc([nH
    ]2)[C@H]3CCCCN3; C1CC[CH](NC1)c2[nH]c3cc
    ccc3c2    		 2-[(2~{R})-piperidin-2-yl]-1~{H}-indole
    33704
    QMF    		 1 C21 H19 N3 O4 S InChI=1S/C21H19N3O4S/c25-
    19(12-5-7-13(8-6-12)23-21
    (28)24-14-9-10-14)22-11-1
    6-15-3-1-2-4-17(15)29-18(
    16)20(26)27/h1-8,14H,9-11
    H2,(H,22,25)(H,26,27)(H2,
    23,24,28);
    QEXGILIVIRXXHM-UHFFFAOYSA-N    		 OC(=O)c1sc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC
    4CC4)cc3; c1ccc2c(c1)c(c(s2)C(=O)O)CNC(=
    O)c3ccc(cc3)NC(=O)NC4CC4; O=C(NC1CC1)Nc1
    ccc(cc1)C(=O)NCc1c2ccccc2sc1C(=O)O    		 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid
    33705
    QMG
    CHEMBL4065619
    ZINC000585672941    		 6 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-12
    -4-5-14(20(25)22-15-6-7-1
    5)10-16(12)17-11-18(13(2)
    24)23-9-3-8-21-19(17)23/h
    3-5,8-11,15H,6-7H2,1-2H3,
    (H,22,25);
    RPBMXJHQYJLPDN-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4
    CC4; C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c
    2nccc3)c4)=O; CC(=O)c1cc(c2ncccn12)c3cc(
    ccc3C)C(=O)NC4CC4    		 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
    33706
    QMH
    CHEMBL4741141    		 1 C18 H27 N O4 InChI=1S/C18H27NO4/c1-4-5
    -6-7-12-23-15-10-8-14(9-1
    1-15)17(20)19-16(13(2)3)1
    8(21)22/h8-11,13,16H,4-7,
    12H2,1-3H3,(H,19,20)(H,21
    ,22)/t16-/m0/s1;
    ICRSRJPPVADSGE-INIZCTEOSA-N    		 CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O
    )O; CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)
    C(O)=O; CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)
    C)C(O)=O; CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C
    )C(=O)O    		 (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
    33707
    QMI
    CHEMBL1951264
    ZINC000021857602    		 1 C12 H12 Br Cl2 N3 O2 S InChI=1S/C12H12BrCl2N3O2S
    /c1-6-11(7(2)18(3)16-6)17
    -21(19,20)12-9(14)4-8(13)
    5-10(12)15/h4-5,17H,1-3H3;
    SXCJBRNVTQTKSN-UHFFFAOYSA-N    		 Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl
    )c1C; Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(c
    c2Cl)Br)Cl; Clc1cc(Br)cc(Cl)c1S(=O)(=O)N
    c2c(n(nc2C)C)C    		 4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
    33708
    QMJ
    CHEMBL52030
    ZINC000002584032    		 10 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-3-
    25-18(23)15-16-14-5-4-8-2
    0(14)17(22)12-9-11(24-2)6
    -7-13(12)21(16)10-19-15/h
    6-7,9-10,14H,3-5,8H2,1-2H
    3/t14-/m0/s1;
    YKYOQIXTECBVBB-AWEZNQCLSA-N    		 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4C2CCC
    4)OC; CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N
    4[C@H]2CCC4)OC; CCOC(=O)c1ncn2c3ccc(OC)c
    c3C(=O)N4CCC[CH]4c12; CCOC(=O)c1ncn2c3cc
    c(OC)cc3C(=O)N4CCC[C@H]4c12    		 ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
    33709
    QMK    		 1 C11 H19 N4 O8 P InChI=1S/C11H19N4O8P/c1-6
    (16)12-3-2-7-4-15(14-13-7
    )11-10(18)9(17)8(23-11)5-
    22-24(19,20)21/h4,8-11,17
    -18H,2-3,5H2,1H3,(H,12,16
    )(H2,19,20,21)/t8-,9-,10-
    ,11-/m1/s1;
    KBIJUYSCKWPFAX-GWOFURMSSA-N    		 CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; CC(=O)NCCc1cn(nn1)C2C(
    C(C(O2)COP(=O)(O)O)O)O; CC(=O)NCCc1cn(nn
    1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)O; CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 ~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide
    33710
    QML    		 2 C21 H17 Cl N2 O3 InChI=1S/C21H17ClN2O3/c1-
    2-20(25)24(18-11-23-10-13
    -5-3-4-6-15(13)18)21(26)1
    7-12-27-19-8-7-14(22)9-16
    (17)19/h3-11,17H,2,12H2,1
    H3/t17-/m1/s1;
    PKWRGHQHQAGUOY-QGZVFWFLSA-N    		 CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(C
    l)cc21; CCC(=O)N(C(=O)[CH]1COc2ccc(Cl)cc
    12)c3cncc4ccccc34; CCC(=O)N(c1cncc2c1ccc
    c2)C(=O)[C@@H]3COc4c3cc(cc4)Cl; CCC(=O)N
    (C(=O)[C@@H]1COc2ccc(Cl)cc12)c3cncc4cccc
    c34; CCC(=O)N(c1cncc2c1cccc2)C(=O)C3COc4
    c3cc(cc4)Cl    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
    33711
    QMM
    ZINC000032151080    		 0 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-9(2
    )6(10)4-3-5(8)7(11)12/h5H
    ,3-4,8H2,1-2H3,(H,11,12)/
    t5-/m0/s1;
    SMWQVIPJGSEJPA-YFKPBYRVSA-N    		 CN(C)C(=O)CC[C@@H](C(=O)O)N; CN(C)C(=O)C
    C[CH](N)C(O)=O; CN(C)C(=O)CCC(C(=O)O)N;
    O=C(N(C)C)CCC(N)C(=O)O; CN(C)C(=O)CC[C@H
    ](N)C(O)=O    		 N,N-dimethyl-L-glutamine
    33712
    QMN
    CHEMBL3393498    		 2 C27 H24 N4 O4 InChI=1S/C27H24N4O4/c1-2-
    34-26(33)25-24-17(14-28-2
    5)22(23-20(29-24)11-6-12-
    21(23)32)15-7-5-8-16(13-1
    5)35-27-30-18-9-3-4-10-19
    (18)31-27/h3-5,7-10,13-14
    ,22,28-29H,2,6,11-12H2,1H
    3,(H,30,31)/t22-/m0/s1;
    YXMQIWJYPNBZJS-QFIPXVFZSA-N    		 O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc
    (Oc5nc4ccccc4n5)ccc6; CCOC(=O)c1[nH]cc2[
    CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCC
    C6=O)Nc12; CCOC(=O)c1[nH]cc2[C@H](c3cccc
    (Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12;
    CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCC
    C3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5; CCOC(=
    O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(
    c4)Oc5[nH]c6ccccc6n5    		 ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
    33713
    QMO    		 1 C21 H23 N3 O5 InChI=1S/C21H23N3O5/c1-11
    (2)22-21(29)23-13-8-6-12(
    7-9-13)19(26)24-18-14-4-3
    -5-17(25)15(14)10-16(18)2
    0(27)28/h3-9,11,16,18,25H
    ,10H2,1-2H3,(H,24,26)(H,2
    7,28)(H2,22,23,29)/t16-,1
    8+/m1/s1;
    GNIIMSGFFQRDIB-AEFFLSMTSA-N    		 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3C
    C2C(=O)O)O; CC(C)NC(=O)Nc1ccc(cc1)C(=O)N
    [C@H]2c3cccc(c3C[C@H]2C(=O)O)O; CC(C)NC(
    =O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)ccc
    c23)C(O)=O; CC(C)NC(=O)Nc1ccc(cc1)C(=O)N
    [C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O; CC(C
    )NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1
    C(=O)O    		 (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    33714
    QMP
    ZINC000006068355    		 4 C7 H15 O3 P InChI=1S/C7H15O3P/c1-11(8
    ,9)10-7-5-3-2-4-6-7/h7H,2
    -6H2,1H3,(H,8,9);
    SWYGLBJVTQMYSE-UHFFFAOYSA-N    		 CP(=O)(O)OC1CCCCC1; O=P(O)(OC1CCCCC1)C;
    C[P](O)(=O)OC1CCCCC1    		 cyclohexyl methylphosphonate
    33715
    QMQ
    CHEMBL1963071
    ZINC000073279489    		 2 C30 H34 N7 InChI=1S/C30H34N7/c1-35(2
    )27-15-17-36(18-16-27)19-
    25-11-7-23(8-12-25)5-3-4-
    6-24-9-13-26(14-10-24)20-
    37-22-34-28-29(31)32-21-3
    3-30(28)37/h7-18,21-22H,3
    -6,19-20H2,1-2H3,(H2,31,3
    2,33)/q+1;
    NKYSQEHAAOKBTL-UHFFFAOYSA-N    		 CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(c
    c3)Cn4cnc5c4ncnc5N; n1c(c2ncn(c2nc1)Cc3c
    cc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5
    )N; CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cn
    c5c(N)ncnc45)cc3)cc2)cc1    		 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium
    33716
    QMR
    CHEMBL1076903
    ZINC000001481833    		 34 C13 H13 N3 InChI=1S/C13H13N3/c1-2-16
    -13-5-11-9-3-8(6-14-7-9)1
    0(11)4-12(13)15-1/h1-2,4-
    5,8-9,14H,3,6-7H2/t8-,9+;
    JQSHBVHOMNKWFT-DTORHVGOSA-N    		 c1cnc2cc3c(cc2n1)C4CC3CNC4; n1c2cc3c(cc2
    ncc1)C4CNCC3C4; C1NC[CH]2C[CH]1c3cc4nccn
    c4cc23; C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc2
    3; c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4    		 VARENICLINE
    33717
    QMS
    CHEMBL1235568
    DB08451
    ZINC000000287668    		 3 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-1
    5(13,14)12-9-6-2-4-8-5-3-
    7-11-10(8)9/h2-7,12H,1H3;
    XYEPUTZVZYUENX-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1cccc2cccnc12; CS(=O)(=O)N
    c1cccc2c1nccc2; O=S(=O)(Nc1cccc2cccnc12)
    C    		 N-(QUINOLIN-8-YL)METHANESULFONAMIDE
    33718
    QMT
    CHEMBL4753080    		 2 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c22-2
    1-19(13-18(23-24-21)17-10
    -4-5-11-20(17)26)25-12-6-
    9-16(14-25)27-15-7-2-1-3-
    8-15/h1-5,7-8,10-11,13,16
    ,26H,6,9,12,14H2,(H2,22,2
    4)/t16-/m1/s1;
    JOLHNCATQIAQLA-MRXNPFEDSA-N    		 Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc
    4O; c1ccc(cc1)O[C@@H]2CCCN(C2)c3cc(nnc3N
    )c4ccccc4O; c1ccc(cc1)OC2CCCN(C2)c3cc(nn
    c3N)c4ccccc4O; Nc1nnc(cc1N2CCC[C@H](C2)O
    c3ccccc3)c4ccccc4O    		 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol;
    MW278
    33719
    QMU
    CHEMBL366947
    ZINC000000597316    		 10 C19 H20 Br N3 O3 InChI=1S/C19H20BrN3O3/c1-
    19(2,3)26-18(25)15-16-13-
    8-5-9-22(13)17(24)14-11(2
    0)6-4-7-12(14)23(16)10-21
    -15/h4,6-7,10,13H,5,8-9H2
    ,1-3H3/t13-/m0/s1;
    LWUDDYHYYNNIQI-ZDUSSCGKSA-N    		 CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N
    4C2CCC4)Br; CC(C)(C)OC(=O)c1ncn2c3cccc(B
    r)c3C(=O)N4CCC[CH]4c12; CC(C)(C)OC(=O)c1
    ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12; CC(
    C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4[C
    @H]2CCC4)Br    		 Bretazenil;
    ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
    33720
    QMV
    CHEMBL4514379    		 1 C18 H12 Cl F N6 O InChI=1S/C18H12ClFN6O/c19
    -13-7-11(1-2-14(13)20)17-
    18(25(5-6-27)10-23-17)15-
    3-4-16-22-9-12(8-21)26(16
    )24-15/h1-4,7,9-10,27H,5-
    6H2;
    VZZBCNXVZFAIQX-UHFFFAOYSA-N    		 c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(c
    n4)CCO)Cl)F; c1cc(c(cc1c2c(n(cn2)CCO)c3c
    cc4ncc(n4n3)C#N)Cl)F; OCCn1cnc(c2ccc(F)c
    (Cl)c2)c1c3ccc4ncc(C#N)n4n3    		 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
    33721
    QMW
    CHEMBL4793170    		 1 C15 H18 N4 O2 InChI=1S/C15H18N4O2/c16-1
    5-13(19-7-5-10(20)6-8-19)
    9-12(17-18-15)11-3-1-2-4-
    14(11)21/h1-4,9-10,20-21H
    ,5-8H2,(H2,16,18);
    IYHIMSKJSRZGKN-UHFFFAOYSA-N    		 Nc1nnc(cc1N2CCC(O)CC2)c3ccccc3O; c1ccc(c
    (c1)c2cc(c(nn2)N)N3CCC(CC3)O)O    		 1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol;
    DP28
    33722
    QMX    		 2 C25 H24 Cl N5 O2 InChI=1S/C25H24ClN5O2/c1-
    31-10-8-19(30-31)14-28-16
    -25(9-11-33-23-7-6-18(26)
    12-21(23)25)24(32)29-22-1
    5-27-13-17-4-2-3-5-20(17)
    22/h2-8,10,12-13,15,28H,9
    ,11,14,16H2,1H3,(H,29,32)
    /t25-/m0/s1;
    ZITSXTKDCXOESQ-VWLOTQADSA-N    		 Cn1ccc(n1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O
    )Nc4cncc5c4cccc5; Cn1ccc(n1)CNCC2(CCOc3c
    2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5; Cn1ccc(
    n1)CNCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2c
    cccc21; Cn1ccc(CNC[C]2(CCOc3ccc(Cl)cc23)
    C(=O)Nc4cncc5ccccc45)n1; Cn1ccc(CNC[C@]2
    (CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n
    1    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33723
    QMY
    CHEMBL4458215    		 1 C18 H15 F2 N5 InChI=1S/C18H15F2N5/c1-12
    -3-2-4-14(23-12)17-18(25(
    11-22-17)10-15(19)20)13-5
    -6-16-21-7-8-24(16)9-13/h
    2-9,11,15H,10H2,1H3;
    WLMJUROXDOGLTR-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(n(cn2)CC(F)F)c3ccc4nccn4c
    3; C(C(F)F)n3c(c1ccc2n(c1)ccn2)c(nc3)c4c
    ccc(C)n4; Cc1cccc(n1)c2ncn(CC(F)F)c2c3cc
    c4nccn4c3    		 6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
    33724
    QMZ
    ZINC000012118845    		 2 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c1-27
    -16-9-14(10-17(28-2)18(16
    )29-3)19(26)24-8-4-5-13(1
    1-24)15-6-7-21-20-22-12-2
    3-25(15)20/h6-7,9-10,12-1
    3H,4-5,8,11H2,1-3H3/t13-/
    m0/s1;
    QRHYHQMFAMRYKQ-ZDUSSCGKSA-N    		 COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3cc
    nc4ncnn34; COc1cc(cc(OC)c1OC)C(=O)N2CCC[
    C@@H](C2)c3ccnc4ncnn34; COc1cc(cc(c1OC)O
    C)C(=O)N2CCCC(C2)c3ccnc4n3ncn4; COc1cc(c
    c(c1OC)OC)C(=O)N2CCC[C@@H](C2)c3ccnc4n3n
    cn4    		 [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
    33725
    QN0    		 1 C21 H23 N3 O5 InChI=1S/C21H23N3O5/c1-11
    (2)22-21(29)23-13-8-6-12(
    7-9-13)19(26)24-18-14-4-3
    -5-17(25)15(14)10-16(18)2
    0(27)28/h3-9,11,16,18,25H
    ,10H2,1-2H3,(H,24,26)(H,2
    7,28)(H2,22,23,29)/t16-,1
    8+/m0/s1;
    GNIIMSGFFQRDIB-FUHWJXTLSA-N    		 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3C
    C2C(=O)O)O; CC(C)NC(=O)Nc1ccc(cc1)C(=O)N
    [C@H]2[C@H](Cc3c(O)cccc23)C(O)=O; CC(C)N
    C(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)c
    ccc23)C(O)=O; CC(C)NC(=O)Nc1ccc(cc1)C(=O
    )NC1c2cccc(O)c2CC1C(=O)O; CC(C)NC(=O)Nc1
    ccc(cc1)C(=O)N[C@@H]2c3cccc(c3C[C@@H]2C(
    =O)O)O    		 (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    33726
    QN1
    CHEMBL1196544
    ZINC000095543867    		 2 C34 H31 F6 N5 O6 S2 InChI=1S/C34H31F6N5O6S2/c
    35-33(36,37)25-9-1-21(2-1
    0-25)19-44(52(48,49)27-13
    -5-23(6-14-27)31(41)46)29
    -17-43-18-30(29)45(20-22-
    3-11-26(12-4-22)34(38,39)
    40)53(50,51)28-15-7-24(8-
    16-28)32(42)47/h1-16,29-3
    0,43H,17-20H2,(H2,41,46)(
    H2,42,47)/t29-,30-/m0/s1;
    QVMBQAVVCRRZFT-KYJUHHDHSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)
    C(F)(F)F)[CH]3CNC[CH]3N(Cc4ccc(cc4)C(F)(
    F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O; O=S(=O)
    (N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2
    ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)
    c5ccc(C(=O)N)cc5; NC(=O)c1ccc(cc1)[S](=O
    )(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@
    H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5cc
    c(cc5)C(N)=O; c1cc(ccc1CN([C@H]2CNC[C@@H
    ]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(c
    c4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)
    (F)F; c1cc(ccc1CN(C2CNCC2N(Cc3ccc(cc3)C(
    F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=
    O)c5ccc(cc5)C(=O)N)C(F)(F)F    		 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide
    33727
    QN2
    CHEMBL1196708
    ZINC000095543484    		 2 C30 H29 I2 N3 O4 S2 InChI=1S/C30H29I2N3O4S2/c
    31-25-15-11-23(12-16-25)2
    1-34(40(36,37)27-7-3-1-4-
    8-27)29-19-33-20-30(29)35
    (22-24-13-17-26(32)18-14-
    24)41(38,39)28-9-5-2-6-10
    -28/h1-18,29-30,33H,19-22
    H2/t29-,30-/m0/s1;
    ALNICVDMFYPVLU-KYJUHHDHSA-N    		 c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)[C@H]3
    CNC[C@@H]3N(Cc4ccc(cc4)I)S(=O)(=O)c5cccc
    c5; O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=
    O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5; I
    c1ccc(CN([CH]2CNC[CH]2N(Cc3ccc(I)cc3)[S]
    (=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
    ; Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)c
    c3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5cccc
    c5)cc1; c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)
    I)C3CNCC3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc
    5    		 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
    33728
    QN3
    CHEMBL1189750
    ZINC000095543548    		 2 C30 H29 Cl2 N3 O4 S2 InChI=1S/C30H29Cl2N3O4S2/
    c31-25-15-7-9-17-29(25)40
    (36,37)34(21-23-11-3-1-4-
    12-23)27-19-33-20-28(27)3
    5(22-24-13-5-2-6-14-24)41
    (38,39)30-18-10-8-16-26(3
    0)32/h1-18,27-28,33H,19-2
    2H2/t27-,28-/m0/s1;
    LCDFLCDWPLFFSC-NSOVKSMOSA-N    		 Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[CH]3CN
    C[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl;
    Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[C@H]3
    CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc
    5Cl; c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=
    O)(=O)c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl; O=
    S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc
    2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl; c1ccc(cc1
    )CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O
    )c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl    		 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
    33729
    QN4    		 1 C13 H13 Cl N4 O4 S InChI=1S/C13H13ClN4O4S/c1
    -8-2-3-9(6-11(8)23(15,21)
    22)17-12(19)7-18-13(20)10
    (14)4-5-16-18/h2-6H,7H2,1
    H3,(H,17,19)(H2,15,21,22);
    SJCYOELGOMZSNG-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)N)NC(=O)CN2C(=O)C(=CC
    =N2)Cl; Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)c
    c1[S](N)(=O)=O; C=2C=NN(CC(Nc1ccc(c(c1)S
    (N)(=O)=O)C)=O)C(C=2Cl)=O    		 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
    33730
    QN5
    CHEMBL312858
    ZINC000000245044    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-9
    (6-11(13)14)8-4-2-3-5-10(
    8)12-7/h2-5,12H,6H2,1H3,(
    H,13,14);
    QJNNHJVSQUUHHE-UHFFFAOYSA-N    		 Cc1c(c2ccccc2[nH]1)CC(=O)O; Cc1[nH]c2ccc
    cc2c1CC(O)=O    		 2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid;
    2-Methylindole-3-acetic acid
    33731
    QN6    		 1 C21 H25 N5 InChI=1S/C21H25N5/c1-14(2
    )13-17-16-11-7-4-8-12-18(
    16)22-20(15-9-5-3-6-10-15
    )19(17)21-23-25-26-24-21/
    h3,5-6,9-10,14H,4,7-8,11-
    13H2,1-2H3,(H,23,24,25,26
    );
    SNCJTVVWAYOASG-UHFFFAOYSA-N    		 CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[N
    H]1; CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[n
    H]nnn4; CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4cc
    ccc4)CCCCC2    		 (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
    33732
    QN7
    CHEMBL3260842
    ZINC000073294933    		 1 C24 H20 F3 N5 O InChI=1S/C24H20F3N5O/c1-3
    3-19-7-3-6-18(20(19)25)15
    -4-2-5-17(12-15)24(16-8-1
    0-29-11-9-16)21-30-13-23(
    26,27)14-32(21)22(28)31-2
    4/h2-12H,13-14H2,1H3,(H2,
    28,31)/t24-/m1/s1;
    RECVUKARQVUVBY-XMMPIXPASA-N    		 COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4
    C(=N3)N)(F)F)c5ccncc5; Fc1c(OC)cccc1c2cc
    cc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5
    ; COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC
    (F)(F)CN=C34)c5ccncc5; COc1cccc(c1F)c2cc
    cc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
    ; COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4C
    C(F)(F)CN=C34)c5ccncc5    		 (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
    33733
    QN8
    ZINC000039217045    		 26 C8 H13 N O InChI=1S/C8H13NO/c1-6-8(1
    0)7-2-4-9(6)5-3-7/h6-7H,2
    -5H2,1H3/t6-/m1/s1;
    LGOHLIRGPFPGKT-ZCFIWIBFSA-N    		 C[CH]1N2CCC(CC2)C1=O; CC1C(=O)C2CCN1CC2;
    C[C@@H]1C(=O)C2CCN1CC2; C[C@H]1N2CCC(CC
    2)C1=O    		 (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
    33734
    QN9    		 1 C28 H31 Cl N4 O4 InChI=1S/C28H31ClN4O4/c29
    -21-6-7-25-23(16-21)28(8-
    15-37-25,17-26(35)33-12-1
    0-32(11-13-33)9-3-14-34)2
    7(36)31-24-19-30-18-20-4-
    1-2-5-22(20)24/h1-2,4-7,1
    6,18-19,34H,3,8-15,17H2,(
    H,31,36)/t28-/m0/s1;
    WROWCVDJFRRWBJ-NDEPHWFRSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CC(=O)N5CCN(CC5)CCCO; c1ccc2c(c1)c
    ncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC
    N(CC5)CCCO; OCCCN1CCN(CC1)C(=O)C[C]2(CCO
    c3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45; OCCC
    N1CCN(CC1)C(=O)C[C@]2(CCOc3ccc(Cl)cc23)C
    (=O)Nc4cncc5ccccc45; OCCCN1CCN(CC1)C(=O)
    CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc2
    1    		 (4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33735
    QNA    		 4 C10 H9 B F O5 InChI=1S/C10H9BFO5/c12-7-
    2-1-4-5-3-6(5)11(15,16)17
    -9(4)8(7)10(13)14/h1-2,5-
    6,15-16H,3H2,(H,13,14)/q-
    1/t5-,6-/m1/s1;
    RYSXSDTTWIWNFW-PHDIDXHHSA-N    		 OC(=O)c1c(F)ccc2[C@H]3C[C@H]3[B-](O)(O)O
    c12; [B-]1(C2CC2c3ccc(c(c3O1)C(=O)O)F)(O
    )O; OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O
    )Oc12; [B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1
    )C(=O)O)F)(O)O    		 (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
    33736
    QNB
    CHEMBL558910
    ZINC000000057478    		 2 C21 H23 N O3 InChI=1S/C21H23NO3/c23-20
    (25-19-15-22-13-11-16(19)
    12-14-22)21(24,17-7-3-1-4
    -8-17)18-9-5-2-6-10-18/h1
    -10,16,19,24H,11-15H2/t19
    -/m0/s1;
    HGMITUYOCPPQLE-IBGZPJMESA-N    		 c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC
    3CC4)O; O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc
    3)c4ccccc4; c1ccc(cc1)C(c2ccccc2)(C(=O)O
    C3CN4CCC3CC4)O; OC(C(=O)O[CH]1CN2CCC1CC2
    )(c3ccccc3)c4ccccc4; OC(C(=O)O[C@H]1CN2C
    CC1CC2)(c3ccccc3)c4ccccc4    		 (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
    33737
    QNC
    CHEMBL1160559
    DB02428
    ZINC000000084153    		 7 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-6-5-7-3-1-2-4-8(7)11
    -9/h1-6H,(H,12,13);
    LOAUVZALPPNFOQ-UHFFFAOYSA-N    		 O=C(O)c1nc2ccccc2cc1; OC(=O)c1ccc2ccccc2
    n1; c1ccc2c(c1)ccc(n2)C(=O)O    		 quinoline-2-carboxylic acid
    33738
    QND    		 0 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-6-5-7-3-1-2-4-8(7)11
    -9/h1-6H,(H,12,13);
    LOAUVZALPPNFOQ-UHFFFAOYSA-N    		 O=C(O)c1nc2ccccc2cc1; OC(=O)c1ccc2ccccc2
    n1; c1ccc2c(c1)ccc(n2)C(=O)O    		 QUINALDIC ACID
    33739
    QNE
    CHEMBL4742862    		 2 C28 H35 F2 N5 O InChI=1S/C28H35F2N5O/c1-1
    8-12-23-21(6-7-25-24(23)1
    4-31-33-25)27(35(18)17-28
    (30)8-9-28)22-5-4-19(13-2
    6(22)36-2)32-20-15-34(16-
    20)11-3-10-29/h4-7,13-14,
    18,20,27,32H,3,8-12,15-17
    H2,1-2H3,(H,31,33)/t18-,2
    7+/m1/s1;
    YZMMWVWLDOCLCK-CLYVBNDRSA-N    		 COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC
    4)[CH](C)Cc5c3ccc6n[nH]cc56; CC1Cc2c(ccc
    3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cc5OC)NC6
    CN(C6)CCCF; C[C@@H]1Cc2c(ccc3c2c[nH]n3)[
    C@H](N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CC
    CF; COc1cc(NC2CN(CCCF)C2)ccc1[C@H]3N(CC4
    (F)CC4)[C@H](C)Cc5c3ccc6n[nH]cc56    		 ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
    33740
    QNF    		 1 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c22-1
    4-3-1-2-10-11(14)7-12(19(
    25)26)17(10)21-18(24)9-4-
    5-13-15(6-9)27-8-16(23)20
    -13/h1-6,12,17,22H,7-8H2,
    (H,20,23)(H,21,24)(H,25,2
    6)/t12-,17+/m1/s1;
    NPDVANGOGQJPGW-PXAZEXFGSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)OCC(
    =O)N4)C(=O)O; OC(=O)[C@@H]1Cc2c(O)cccc2[
    C@@H]1NC(=O)c3ccc4NC(=O)COc4c3; OC(=O)[C
    H]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4NC(=O)CO
    c4c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc2
    NC(=O)COc2c1; c1cc2c(c(c1)O)C[C@H]([C@H]
    2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O    		 (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    33741
    QNG
    CHEMBL4594438
    DB15673    		 15 C39 H32 Cl F10 N7 O5 S2 InChI=1S/C39H32ClF10N7O5S
    2/c1-36(2,63(3,59)60)10-9
    -21-5-6-22(23-7-8-26(40)3
    0-32(23)57(17-37(43,44)45
    )54-35(30)55-64(4,61)62)3
    1(51-21)27(13-18-11-19(41
    )14-20(42)12-18)52-28(58)
    16-56-34-29(33(53-56)39(4
    8,49)50)24-15-25(24)38(34
    ,46)47/h5-8,11-12,14,24-2
    5,27H,13,15-17H2,1-4H3,(H
    ,52,58)(H,54,55)/t24-,25+
    ,27-/m0/s1;
    BRYXUCLEHAUSDY-WEWMWRJBSA-N    		 C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(
    CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O
    )=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(
    C6(F)F)C7; CC(C)(C#Cc1ccc(c(n1)[CH](Cc2c
    c(F)cc(F)c2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F
    )(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O
    )=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O; CC(C)
    (C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(
    =O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(
    F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(
    F)F)c67)[S](C)(=O)=O; CC(C)(C#Cc1ccc(c(n
    1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(
    F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)
    (=O)C)CC(F)(F)F)Cl)S(=O)(=O)C; CC(C)(C#C
    c1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)C
    n3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)
    c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)
    S(=O)(=O)C    		 N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide;
    Lenacapavir
    33742
    QNH    		 2 C24 H29 F3 N6 InChI=1S/C24H29F3N6/c1-3-
    8-32-12-17(13-32)30-16-4-
    6-22(28-10-16)23-18-5-7-2
    1-20(11-29-31-21)19(18)9-
    15(2)33(23)14-24(25,26)27
    /h4-7,10-11,15,17,23,30H,
    3,8-9,12-14H2,1-2H3,(H,29
    ,31)/t15-,23+/m1/s1;
    FWSFTJSCWGLGOE-CMJOXMDJSA-N    		 CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[
    CH](C)Cc4c3ccc5[nH]ncc45; CCCN1CC(C1)Nc2
    ccc(nc2)[C@H]3N(CC(F)(F)F)[C@H](C)Cc4c3c
    cc5[nH]ncc45; CCCN1CC(C1)Nc2ccc(nc2)[C@@
    H]3c4ccc5c(c4C[C@H](N3CC(F)(F)F)C)cn[nH]
    5; CCCN1CC(C1)Nc2ccc(nc2)C3c4ccc5c(c4CC(
    N3CC(F)(F)F)C)cn[nH]5    		 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine
    33743
    QNI
    CHEMBL2420913
    ZINC000095920629    		 1 C14 H20 N6 InChI=1S/C14H20N6/c1-2-14
    (3-5-15-6-4-14)8-20(7-1)1
    3-11-12(17-9-16-11)18-10-
    19-13/h9-10,15H,1-8H2,(H,
    16,17,18,19);
    NQWBGODZSPAAMM-UHFFFAOYSA-N    		 n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4; c1[nH]
    c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4; C1CN(CC
    2(C1)CCNCC2)c3ncnc4[nH]cnc34    		 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE
    33744
    QNJ
    CHEMBL2048325
    ZINC000004404494    		 3 C27 H48 O InChI=1S/C27H48O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h18-25,28H,6-17H2,1-
    5H3/t19-,20-,21+,22+,23-,
    24+,25+,26+,27-/m1/s1;
    QYIXCDOBOSTCEI-NWKZBHTNSA-N    		 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1
    2C; C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]
    1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](
    C4)O)C)C; CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC
    4C3(CCC(C4)O)C)C; CC(C)CCC[CH](C)[CH]1CC
    [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C
    C[C]12C; C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C
    )C(CC4)C(CCCC(C)C)C)C    		 (3beta,5beta,14beta,17alpha)-cholestan-3-ol
    33745
    QNK
    CHEMBL4759607    		 2 C26 H32 F2 N6 InChI=1S/C26H32F2N6/c1-17
    -11-21-20(4-6-23-22(21)13
    -30-32-23)25(34(17)16-26(
    28)7-8-26)24-5-3-18(12-29
    -24)31-19-14-33(15-19)10-
    2-9-27/h3-6,12-13,17,19,2
    5,31H,2,7-11,14-16H2,1H3,
    (H,30,32)/t17-,25+/m1/s1;
    PHBYNJGKPFJBPE-NSYGIPOTSA-N    		 C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(C
    C4)F)c5ccc(cn5)NC6CN(C6)CCCF; C[C@@H]1Cc
    2c(ccc3n[nH]cc23)[C@H](N1CC4(F)CC4)c5ccc
    (NC6CN(CCCF)C6)cn5; CC1Cc2c(ccc3c2c[nH]n
    3)C(N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF;
    C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)C
    C4)c5ccc(NC6CN(CCCF)C6)cn5    		 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
    33746
    QNL    		 4 C16 H18 N2 O3 InChI=1S/C16H18N2O3/c1-10
    (2)9-21-15-7-12(8-19)18-1
    6-13(15)5-4-6-14(16)17-11
    (3)20/h4-8,10H,9H2,1-3H3,
    (H,17,20);
    BLUSXJLREUZROL-UHFFFAOYSA-N    		 CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12; CC(
    C)COc1cc(nc2c1cccc2NC(=O)C)C=O    		 ~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
    33747
    QNM
    ZINC000034875820    		 1 C13 H12 N2 O5 InChI=1S/C13H12N2O5/c1-15
    -8-5-3-2-4-7(8)11(18)10(1
    3(15)20)12(19)14-6-9(16)1
    7/h2-5,20H,6H2,1H3,(H,14,
    19)(H,16,17);
    CRTHWBYRFGFTNO-UHFFFAOYSA-N    		 O=C(O)CNC(=O)C=2C(=O)c1c(cccc1)N(C=2O)C;
    CN1c2ccccc2C(=O)C(=C1O)C(=O)NCC(=O)O; C
    N1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O    		 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid
    33748
    QNN
    ZINC000039217046    		 22 C8 H13 N O InChI=1S/C8H13NO/c1-6-8(1
    0)7-2-4-9(6)5-3-7/h6-7H,2
    -5H2,1H3/t6-/m0/s1;
    LGOHLIRGPFPGKT-LURJTMIESA-N    		 C[CH]1N2CCC(CC2)C1=O; CC1C(=O)C2CCN1CC2;
    C[C@H]1C(=O)C2CCN1CC2; C[C@@H]1N2CCC(CC
    2)C1=O    		 (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
    33749
    QNO
    CHEMBL1235570
    DB08453
    ZINC000100036761    		 5 C18 H25 N O2 InChI=1S/C18H25NO2/c1-2-3
    -4-5-6-7-8-11-15-14-18(20
    )16-12-9-10-13-17(16)19(1
    5)21/h9-10,12-14,20H,2-8,
    11H2,1H3;
    LMBFBUICIQJLPK-UHFFFAOYSA-N    		 CCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O; [O-][
    n+]2c1ccccc1c(O)cc2CCCCCCCCC; CCCCCCCCCc
    1cc(O)c2ccccc2[n+]1[O-]    		 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
    33750
    QNP    		 12 C26 H51 O8 P InChI=1S/C26H51O8P/c1-3-5
    -7-9-11-12-13-14-15-17-19
    -21-26(28)34-24(23-33-35(
    29,30)31)22-32-25(27)20-1
    8-16-10-8-6-4-2/h24H,3-23
    H2,1-2H3,(H2,29,30,31)/t2
    4-/m0/s1;
    GDXQVZUHVZYLSC-DEOSSOPVSA-N    		 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP
    (=O)(O)O; CCCCCCCCCCCCCC(=O)O[C@@H](COC(
    =O)CCCCCCCC)CO[P](O)(O)=O; CCCCCCCCC(=O)
    OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O; CCC
    CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[
    P](O)(O)=O; CCCCCCCCCCCCCC(=O)O[C@@H](CO
    C(=O)CCCCCCCC)COP(=O)(O)O    		 (2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
    33751
    QNQ    		 0 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-5-
    2-3-7(12)8(13)9(5)16-4-6(
    11)10(14)15/h2-3,6,12-13H
    ,4,11H2,1H3,(H,14,15)/t6-
    /m0/s1;
    ZBDRXXWHBJGDMK-LURJTMIESA-N    		 Cc1ccc(O)c(O)c1SC[CH](N)C(O)=O; Cc1ccc(O
    )c(O)c1SC[C@H](N)C(O)=O; Cc1ccc(c(c1SCC(
    C(=O)O)N)O)O; Cc1ccc(c(c1SC[C@@H](C(=O)O
    )N)O)O    		 4-methylcatechol cysteine
    33752
    QNR    		 1 C11 H9 N3 InChI=1S/C11H9N3/c12-10-8
    -4-2-1-3-7(8)9-5-6-13-11(
    9)14-10/h1-6H,(H3,12,13,1
    4);
    OEJVERPJEZHNRW-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc[nH]c3nc2N; Nc1nc2[nH]ccc
    2c3ccccc13    		 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine
    33753
    QNS
    CHEMBL3752386
    ZINC000144381548    		 1 C25 H25 Cl N2 O5 InChI=1S/C25H25ClN2O5/c1-
    31-19-7-4-17(5-8-19)25(10
    -13-32-14-11-25)16-27-23(
    29)20-9-6-18(15-21(20)26)
    28-24(30)22-3-2-12-33-22/
    h2-9,12,15H,10-11,13-14,1
    6H2,1H3,(H,27,29)(H,28,30
    );
    PFKDFLVWKSDYJO-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl
    )NC(=O)c4ccco4; COc1ccc(cc1)C2(CCOCC2)CN
    C(=O)c3ccc(NC(=O)c4occc4)cc3Cl    		 N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
    33754
    QNT    		 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-8(6(2)10(14)9(5)13)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    UEMGXFDZIILASV-ZETCQYMHSA-N    		 Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O; Cc1cc
    (c(c(c1O)O)C)SCC(C(=O)O)N; Cc1cc(SC[C@H]
    (N)C(O)=O)c(C)c(O)c1O; Cc1cc(c(c(c1O)O)C
    )SC[C@@H](C(=O)O)N    		 3,6-dimethylcatechol cysteine
    33755
    QNU    		 3 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c20-
    14-6-5-13-9-21-10-17(16(1
    3)7-14)19(24)23-18-11-22-
    8-12-3-1-2-4-15(12)18/h1-
    8,11,17,21H,9-10H2,(H,23,
    24)/t17-/m1/s1;
    SYSIIGBRVBHDHN-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CNCc4c3cc(cc4)Cl
    ; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNCc4c3cc
    (cc4)Cl; Clc1ccc2CNC[CH](C(=O)Nc3cncc4cc
    ccc34)c2c1; Clc1ccc2CNC[C@@H](C(=O)Nc3cn
    cc4ccccc34)c2c1; Clc1ccc2CNCC(c2c1)C(=O)
    Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    33756
    QNV    		 2 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c22-1
    4-3-1-2-10-11(14)7-12(19(
    25)26)17(10)21-18(24)9-4-
    5-13-15(6-9)27-8-16(23)20
    -13/h1-6,12,17,22H,7-8H2,
    (H,20,23)(H,21,24)(H,25,2
    6)/t12-,17+/m0/s1;
    NPDVANGOGQJPGW-YVEFUNNKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)OCC(
    =O)N4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc4NC(=O)COc4c3; OC(=O)[C@H]1
    Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4NC(=O)COc4
    c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc2NC
    (=O)COc2c1; c1cc2c(c(c1)O)C[C@@H]([C@@H]
    2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O    		 (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    33757
    QNW    		 0 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-5-
    2-3-7(9(13)8(5)12)16-4-6(
    11)10(14)15/h2-3,6,12-13H
    ,4,11H2,1H3,(H,14,15)/t6-
    /m0/s1;
    FMLUMWBOFIKJEP-LURJTMIESA-N    		 Cc1ccc(SC[CH](N)C(O)=O)c(O)c1O; Cc1ccc(S
    C[C@H](N)C(O)=O)c(O)c1O; Cc1ccc(c(c1O)O)
    SCC(C(=O)O)N; Cc1ccc(c(c1O)O)SC[C@@H](C(
    =O)O)N    		 3-methylcatechol cysteine
    33758
    QNX    		 4 C14 H22 N4 O9 P2 InChI=1S/C14H22N4O9P2/c1-
    9-14(19)13(10(3-16-9)6-26
    -28(20,21)22)5-17-12(7-27
    -29(23,24)25)2-11-4-15-8-
    18-11/h3-4,8,12,17,19H,2,
    5-7H2,1H3,(H,15,18)(H2,20
    ,21,22)(H2,23,24,25)/t12-
    /m0/s1;
    WJUXYPJSYWWQCX-LBPRGKRZSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O
    )=O)Cc2c[nH]cn2)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CNC(Cc2c[nH]cn2)COP(=O)(O)O)O; Cc1
    c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]c
    n2)COP(=O)(O)O)O; Cc1ncc(CO[P](O)(O)=O)c
    (CN[C@H](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O    		 [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
    33759
    QNY    		 0 C8 H16 N2 O7 InChI=1S/C8H16N2O7/c1-3(5
    (10)7(13)14)17-8(15,16)2-
    4(9)6(11)12/h3-5,15-16H,2
    ,9-10H2,1H3,(H,11,12)(H,1
    3,14)/t3-,4+,5+/m1/s1;
    IXNIAZLULGXEOE-WISUUJSJSA-N    		 C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)
    =O; CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O; C
    [C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C
    (O)=O; O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
    ; C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O
    )O)N)(O)O    		 O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
    33760
    QNZ
    CHEMBL3805841
    ZINC000214545246    		 1 C24 H15 N3 O3 InChI=1S/C24H15N3O3/c25-1
    5-17-10-8-16(9-11-17)12-1
    3-22-26-21-7-2-1-6-20(21)
    23(28)27(22)19-5-3-4-18(1
    4-19)24(29)30/h1-14H,(H,2
    9,30)/b13-12+;
    XWICYONKRAKFAQ-OUKQBFOZSA-N    		 O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=
    C\c4ccc(C#N)cc4; c1ccc2c(c1)C(=O)N(C(=N2
    )/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O; OC
    (=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4
    ccc(cc4)C#N; OC(=O)c1cccc(c1)N2C(=O)c3cc
    ccc3N=C2C=Cc4ccc(cc4)C#N; c1ccc2c(c1)C(=
    O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=
    O)O    		 (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
    33761
    QO0    		 2 C20 H16 Cl2 N2 O3 InChI=1S/C20H16Cl2N2O3/c1
    -26-20(6-7-27-18-9-16(22)
    15(21)8-14(18)20)19(25)24
    -17-11-23-10-12-4-2-3-5-1
    3(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    GPTYSZBZQAEHFD-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cnc
    c4c3cccc4; CO[C@]1(CCOc2cc(Cl)c(Cl)cc12)
    C(=O)Nc3cncc4ccccc34; COC1(CCOc2c1cc(c(c
    2)Cl)Cl)C(=O)Nc3cncc4c3cccc4; CO[C]1(CCO
    c2cc(Cl)c(Cl)cc12)C(=O)Nc3cncc4ccccc34;
    Clc1cc2c(cc1Cl)OCCC2(OC)C(=O)Nc1cncc2ccc
    cc21    		 (4S)-6,7-dichloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33762
    QO1
    CHEMBL1908941
    ZINC000049722543    		 1 C34 H35 F N2 O11 S InChI=1S/C34H35FN2O11S/c1
    -49(45,46)36-18-2-3-19-4-
    12-23(13-5-19)37-27(25(32
    (37)42)16-17-26(38)20-6-1
    0-22(35)11-7-20)21-8-14-2
    4(15-9-21)47-34-30(41)28(
    39)29(40)31(48-34)33(43)4
    4/h4-15,25-31,34,36,38-41
    H,16-18H2,1H3,(H,43,44)/t
    25-,26+,27-,28+,29+,30-,3
    1+,34-/m1/s1;
    DWURZHBEXYXPMW-WHTAKPIKSA-N    		 c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(
    C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(
    C)(=O)=O)O)F; C[S](=O)(=O)NCC#Cc1ccc(cc1
    )N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C
    2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]5O)C(O)=O)cc4; C[S](=O)(=O)NCC#C
    c1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)c
    c3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)
    [CH]5O)C(O)=O)cc4; CS(=O)(=O)NCC#Cc1ccc(
    cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(c
    c4)OC5C(C(C(C(O5)C(=O)O)O)O)O; CS(=O)(=O
    )NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H]
    (c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([
    C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O    		 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
    33763
    QO2    		 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-8(13)9(14)10(6(5)2)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    KLVVDBBGHNYECQ-ZETCQYMHSA-N    		 Cc1cc(c(c(c1C)SCC(C(=O)O)N)O)O; Cc1cc(O)
    c(O)c(SC[CH](N)C(O)=O)c1C; Cc1cc(O)c(O)c
    (SC[C@H](N)C(O)=O)c1C; Cc1cc(c(c(c1C)SC[
    C@@H](C(=O)O)N)O)O    		 4,5-dimethylcatechol cysteine
    33764
    QO3    		 1 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    6-3-1-2-13-14(16)8-15(20(
    26)27)18(13)23-19(25)12-6
    -7-17(22-10-12)21-9-11-4-
    5-11/h1-3,6-7,10-11,15,18
    ,24H,4-5,8-9H2,(H,21,22)(
    H,23,25)(H,26,27)/t15-,18
    +/m1/s1;
    NMUBYVYZKDCGHF-QAPCUYQASA-N    		 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3
    ccc(NCC4CC4)nc3; O=C(O)C1Cc2c(cccc2O)C1N
    C(=O)c1cnc(NCC2CC2)cc1; c1cc2c(c(c1)O)C[
    C@H]([C@H]2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)
    O; c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC
    C4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc(NCC4CC4)nc3    		 (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33765
    QO4
    CHEMBL5095043    		 1 C20 H23 F6 N7 O3 InChI=1S/C20H23F6N7O3/c1-
    12(30-14-10-29-31-17(35)1
    6(14)20(24,25)26)11-36-7-
    2-15(34)32-3-5-33(6-4-32)
    18-27-8-13(9-28-18)19(21,
    22)23/h8-10,12H,2-7,11H2,
    1H3,(H2,30,31,35)/t12-/m0
    /s1;
    UQZCQKXJAXKZQH-LBPRGKRZSA-N    		 C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F
    )(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F; CC(COCC
    C(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(
    C(=O)NN=C3)C(F)(F)F; C[CH](COCCC(=O)N1CC
    N(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C
    3)C(F)(F)F; C(CC(=O)N1CCN(CC1)c2ncc(C(F)
    (F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F    		 5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one;
    RBN-2397
    33766
    QO5    		 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-6(2)10(9(14)8(5)13)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    RAYLAPVRHGMZKQ-ZETCQYMHSA-N    		 Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O; Cc1cc
    (C)c(SC[C@H](N)C(O)=O)c(O)c1O; Cc1cc(c(c
    (c1O)O)SC[C@@H](C(=O)O)N)C; Cc1cc(c(c(c1
    O)O)SCC(C(=O)O)N)C    		 3,5-dimethylcatechol cysteine
    33767
    QO6
    CHEMBL63607
    ZINC000000128916    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-8(13
    )12-11-6-5-9-3-2-4-10(9)7
    -11/h5-7H,2-4H2,1H3,(H,12
    ,13);
    WOYOJAPRKMBKEU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)CCC2; CC(=O)Nc1ccc2CCC
    c2c1    		 N-(2,3-dihydro-1H-inden-5-yl)acetamide;
    ~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide
    33768
    QO7
    CHEMBL3187723
    DB11967
    ZINC000038460704    		 1 C17 H15 Br F2 N4 O3 InChI=1S/C17H15BrF2N4O3/c
    1-24-8-21-16-13(24)7-10(1
    7(26)23-27-5-4-25)15(14(1
    6)20)22-12-3-2-9(18)6-11(
    12)19/h2-3,6-8,22,25H,4-5
    H2,1H3,(H,23,26);
    ACWZRVQXLIRSDF-UHFFFAOYSA-N    		 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NO
    CCO; Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)
    C(=O)NOCCO; c1(ccc(cc1F)Br)Nc2c(C(NOCCO)
    =O)cc3c(c2F)ncn3C    		 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
    33769
    QO8    		 0 C11 H17 N O4 S InChI=1S/C11H17NO4S/c1-5-
    3-8(10(14)9(13)6(5)2)17-4
    -7(12)11(15)16/h3,7,11,13
    -16H,4,12H2,1-2H3/t7-/m0/
    s1;
    XKYPIZZJDXSTGC-ZETCQYMHSA-N    		 Cc1cc(c(c(c1C)O)O)SC[C@@H](C(O)O)N; Cc1c
    c(SC[CH](N)C(O)O)c(O)c(O)c1C; Cc1cc(SC[C
    @H](N)C(O)O)c(O)c(O)c1C; Cc1cc(c(c(c1C)O
    )O)SCC(C(O)O)N    		 3,4-dimethylcatechol cysteine
    33770
    QO9
    CHEMBL1738875    		 1 C24 H43 N3 O8 S Si2 InChI=1S/C24H43N3O8SSi2/c
    1-15-12-27(21(29)26-19(15
    )28)20-18(34-38(10,11)23(
    5,6)7)24(16(25)14-36(30,3
    1)35-24)17(33-20)13-32-37
    (8,9)22(2,3)4/h12,14,17-1
    8,20H,13,25H2,1-11H3,(H,2
    6,28,29)/t17-,18+,20-,24-
    /m1/s1;
    YMSLYTIPSGCZRM-DSPLJNTKSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3([C@
    H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)
    O3)N)O[Si](C)(C)C(C)(C)C; CC1=CN(C(=O)NC
    1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=
    CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C; CC1=
    CN([CH]2O[CH](CO[Si](C)(C)C(C)(C)C)[C]3(
    O[S](=O)(=O)C=C3N)[CH]2O[Si](C)(C)C(C)(C
    )C)C(=O)NC1=O; O=C1C(=CN(C(=O)N1)C3OC(C2
    (OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)C
    O[Si](C(C)(C)C)(C)C)C; CC1=CN([C@@H]2O[C
    @H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)
    (=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O
    )NC1=O    		 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
    33771
    QOA
    CHEMBL2107832
    DB14904
    ZINC000038226009    		 1 C15 H15 F I N3 O3 InChI=1S/C15H15FIN3O3/c16
    -12-5-9(17)1-2-13(12)20-1
    4-7-18-4-3-11(14)15(23)19
    -6-10(22)8-21/h1-5,7,10,2
    0-22H,6,8H2,(H,19,23)/t10
    -/m0/s1;
    VIUAUNHCRHHYNE-JTQLQIEISA-N    		 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O; c1
    cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O;
    OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F;
    c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2;
    OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F    		 N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
    33772
    QOB    		 7 C26 H40 N4 O6 InChI=1S/C26H40N4O6/c1-17
    -12-13-22(33)27-15-14-20(
    32)16-21(25(35)28-17)29-2
    6(36)24(18(2)31)30-23(34)
    11-7-6-10-19-8-4-3-5-9-19
    /h3-5,8-9,17-18,20-21,24,
    31-32H,6-7,10-16H2,1-2H3,
    (H,27,33)(H,28,35)(H,29,3
    6)(H,30,34)/t17-,18+,20-,
    21-,24-/m0/s1;
    WMBRGTCTXHPVLU-KGLBSCIUSA-N    		 C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)
    N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O
    ; CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)
    O)NC(=O)CCCCc2ccccc2)O; C[C@H]1CCC(=O)NC
    C[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@
    H](C)O)NC(=O)CCCCc2ccccc2)O; C[CH](O)[CH
    ](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)
    CCNC(=O)CC[CH](C)NC2=O    		 ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide;
    Syrbactin inhibitor;
    HB334
    33773
    QOC    		 1 C20 H16 Cl2 N2 O InChI=1S/C20H16Cl2N2O/c21
    -17-8-7-13(10-18(17)22)16
    -6-3-9-24(20(16)25)19-12-
    23-11-14-4-1-2-5-15(14)19
    /h1-2,4-5,7-8,10-12,16H,3
    ,6,9H2/t16-/m1/s1;
    CJNMPNBDTPWBLB-MRXNPFEDSA-N    		 Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4cccc
    c34; Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23
    )C1=O; c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc
    (c(c4)Cl)Cl; c1ccc2c(c1)cncc2N3CCC[C@@H]
    (C3=O)c4ccc(c(c4)Cl)Cl; Clc1ccc(cc1Cl)[C
    @H]2CCCN(C2=O)c3cncc4ccccc34    		 (3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
    33774
    QOD    		 2 C40 H79 N O9 InChI=1S/C40H79NO9/c1-4-5
    -6-7-8-9-10-11-14-17-20-2
    3-26-32(43)28-36(45)41-33
    (30-49-40-39(48)38(47)37(
    46)35(29-42)50-40)34(44)2
    7-24-21-18-15-12-13-16-19
    -22-25-31(2)3/h31-35,37-4
    0,42-44,46-48H,4-30H2,1-3
    H3,(H,41,45)/t32-,33+,34-
    ,35-,37+,38+,39-,40+/m1/s
    1;
    OXDHWVALGDXDDK-OGMOURDSSA-N    		 CCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@
    H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)
    [C@@H](CCCCCCCCCCCC(C)C)O)O; CCCCCCCCCCC
    CCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[C
    H](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCC(C
    )C; CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]
    (CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]
    1O)[C@H](O)CCCCCCCCCCCC(C)C; C(C(NC(=O)C
    C(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)
    OC1OC(C(C(C1O)O)O)CO; CCCCCCCCCCCCCCC(CC
    (=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCC
    CCCCC(C)C)O)O    		 (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
    33775
    QOE    		 8 C24 H36 N4 O6 InChI=1S/C24H36N4O6/c1-15
    -8-10-20(31)25-13-12-18(3
    0)14-19(23(33)26-15)27-24
    (34)22(16(2)29)28-21(32)1
    1-9-17-6-4-3-5-7-17/h3-7,
    15-16,18-19,22,29-30H,8-1
    4H2,1-2H3,(H,25,31)(H,26,
    33)(H,27,34)(H,28,32)/t15
    -,16+,18-,19-,22-/m0/s1;
    MYKWJGODZLZGEA-MHRUYAEQSA-N    		 C[C@H]1CCC(=O)NCC[C@@H](C[C@@H](C(=O)N1)
    NC(=O)[C@H]([C@@H](C)O)NC(=O)CCc2ccccc2)
    O; C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O
    )N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=
    O; C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[
    CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O; CC1C
    CC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=
    O)CCc2ccccc2)O    		 (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide;
    HB335
    33776
    QOF    		 1 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    6-3-1-2-13-14(16)8-15(20(
    26)27)18(13)23-19(25)12-6
    -7-17(22-10-12)21-9-11-4-
    5-11/h1-3,6-7,10-11,15,18
    ,24H,4-5,8-9H2,(H,21,22)(
    H,23,25)(H,26,27)/t15-,18
    +/m0/s1;
    NMUBYVYZKDCGHF-MAUKXSAKSA-N    		 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc(NCC2CC
    2)cc1; c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=
    O)c3ccc(nc3)NCC4CC4)C(=O)O; c1cc2c(c(c1)
    O)CC(C2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O; O
    C(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(N
    CC4CC4)nc3; OC(=O)[C@H]1Cc2c(O)cccc2[C@H
    ]1NC(=O)c3ccc(NCC4CC4)nc3    		 (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33777
    QOG    		 3 C6 H11 N5 O3 S2 InChI=1S/C6H11N5O3S2/c1-3
    (2)8-4(12)9-5-10-11-6(15-
    5)16(7,13)14/h3H,1-2H3,(H
    2,7,13,14)(H2,8,9,10,12);
    YLZWSQAIKQWBTO-UHFFFAOYSA-N    		 CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N; CC(C)NC
    (=O)Nc1sc(nn1)[S](N)(=O)=O; C(C)(C)NC(=O
    )Nc1sc(S(N)(=O)=O)nn1    		 5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
    33778
    QOH    		 8 C28 H52 N4 O6 InChI=1S/C28H52N4O6/c1-19
    (2)12-10-8-6-5-7-9-11-13-
    25(36)32-26(21(4)33)28(38
    )31-23-18-22(34)16-17-29-
    24(35)15-14-20(3)30-27(23
    )37/h19-23,26,33-34H,5-18
    H2,1-4H3,(H,29,35)(H,30,3
    7)(H,31,38)(H,32,36)/t20-
    ,21+,22-,23-,26-/m0/s1;
    UIOLVRCVADVWOP-CTVYPFPQSA-N    		 CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)
    NC(=O)CCCCCCCCCC(C)C)O; CC(C)CCCCCCCCCC(
    =O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCN
    C(=O)CC[CH](C)NC1=O; C[C@H]1CCC(=O)NCC[C
    @@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](
    C)O)NC(=O)CCCCCCCCCC(C)C)O; CC(C)CCCCCCC
    CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[
    C@@H](O)CCNC(=O)CC[C@H](C)NC1=O    		 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide;
    Syrbactin inhibitor;
    HB333
    33779
    QOI    		 10 C14 H8 O5 InChI=1S/C14H8O5/c15-6-4-
    8-12(10(17)5-6)14(19)11-7
    (13(8)18)2-1-3-9(11)16/h1
    -5,15-17H;
    VVEKCQAFOLKNKB-UHFFFAOYSA-N    		 c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O; O
    c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1    		 1,3,8-tris(oxidanyl)anthracene-9,10-dione
    33780
    QOJ    		 5 C34 H44 N4 InChI=1S/C34H42N4/c35-33-
    25-15-7-9-19-29(25)37(31-
    21-13-17-27(31)33)23-11-5
    -3-1-2-4-6-12-24-38-30-20
    -10-8-16-26(30)34(36)28-1
    8-14-22-32(28)38/h7-10,15
    -16,19-20,35-36H,1-6,11-1
    4,17-18,21-24H2/p+2;
    MEFIQYBUDHNVHT-UHFFFAOYSA-P    		 Nc1c2CCCc2[n+](CCCCCCCCCC[n+]3c4CCCc4c(N
    )c5ccccc35)c6ccccc16; c1ccc2c(c1)c(c3c([
    n+]2CCCCCCCCCC[n+]4c5ccccc5c(c6c4CCC6)N)
    CCC3)N; Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c
    3ccccc3c(N)c3CCCc23)c2CCCc12    		 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
    33781
    QOK    		 3 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-13
    -9-8(10(16)14(2)11(13)17)
    15(6-12-9)7-19-5-4-18-3/h
    6H,4-5,7H2,1-3H3;
    BSIZPWZVMIVPIN-UHFFFAOYSA-N    		 CN1c2c(n(cn2)COCCOC)C(=O)N(C1=O)C; COCCO
    Cn1cnc2N(C)C(=O)N(C)C(=O)c12    		 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
    33782
    QOL    		 0 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c15-1
    2-3-1-2-11-13(20-8-9(5-17
    )6-18)4-10(7-19)16-14(11)
    12/h1-4,7,9,17-18H,5-6,8,
    15H2;
    NIXSOOMVRIEUBY-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)N)C=O)OCC(CO)CO; Nc1cc
    cc2c(OCC(CO)CO)cc(C=O)nc12    		 8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde
    33783
    QOM
    CHEMBL2103875
    DB08911
    ZINC000043100709    		 4 C26 H23 F I N5 O4 InChI=1S/C26H23FIN5O4/c1-
    13-22-21(23(31(3)24(13)35
    )30-20-10-7-15(28)11-19(2
    0)27)25(36)33(17-8-9-17)2
    6(37)32(22)18-6-4-5-16(12
    -18)29-14(2)34/h4-7,10-12
    ,17,30H,8-9H2,1-3H3,(H,29
    ,34);
    LIRYPHYGHXZJBZ-UHFFFAOYSA-N    		 CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N
    (C(=O)N2c4cccc(c4)NC(=O)C)C5CC5; c1c(ccc
    (c1F)NC2=C3C(=C(C)C(N2C)=O)N(C(N(C3=O)C4
    CC4)=O)c5cccc(c5)NC(=O)C)I; CN1C(=O)C(=C
    2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)
    c5cccc(NC(C)=O)c5)C    		 Trametinib;
    N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide
    33784
    QON    		 1 C14 H18 Cl N3 O3 InChI=1S/C14H18ClN3O3/c15
    -8-13(19)18-5-3-10(4-6-18
    )16-14(20)11-7-12(21-17-1
    1)9-1-2-9/h7,9-10H,1-6,8H
    2,(H,16,20);
    OENTXAYVUCLRJQ-UHFFFAOYSA-N    		 ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3;
    c1c(onc1C(=O)NC2CCN(CC2)C(=O)CCl)C3CC3    		 N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;
    ~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
    33785
    QOO    		 1 C23 H25 Cl N4 O3 S InChI=1S/C23H25ClN4O3S/c1
    -2-32(30,31)28-9-7-27(8-1
    0-28)20-12-17(11-19(24)14
    -20)13-23(29)26-22-16-25-
    15-18-5-3-4-6-21(18)22/h3
    -6,11-12,14-16H,2,7-10,13
    H2,1H3,(H,26,29);
    FPNVOOOMGSKXIQ-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)
    Nc3cncc4ccccc34)c2; CCS(=O)(=O)N1CCN(CC1
    )c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4; O=
    S(=O)(CC)N1CCN(CC1)c1cc(CC(=O)Nc2cncc3cc
    ccc32)cc(Cl)c1    		 2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
    33786
    QOP
    CHEMBL3348923
    DB15266
    ZINC000043202464    		 4 C17 H12 Cl2 F3 N7 O2 S InChI=1S/C17H12Cl2F3N7O2S
    /c1-6(28-15(31)12-11(19)1
    3(23)27-5-26-12)16-25-4-9
    (32-16)14(30)29-10-2-7(17
    (20,21)22)8(18)3-24-10/h2
    -6H,1H3,(H,28,31)(H2,23,2
    6,27)(H,24,29,30)/t6-/m1/
    s1;
    VWMJHAFYPMOMGF-ZCFIWIBFSA-N    		 C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=
    O)Nc3cc(c(Cl)cn3)C(F)(F)F; c3(C(NC(c1ncn
    c(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2
    )Cl)=O)s3; C[C@H](c1ncc(s1)C(=O)Nc2cc(c(
    cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl; C
    C(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)
    NC(=O)c3c(c(ncn3)N)Cl; C[CH](NC(=O)c1ncn
    c(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(
    F)(F)F    		 6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide;
    tovorafenib
    33787
    QOQ
    CHEMBL4797527    		 4 C18 H19 Cl F2 N6 InChI=1S/C18H19ClF2N6/c1-
    11-5-12(6-16(19)24-11)8-2
    6-4-2-3-13(9-26)15-7-14(1
    7(20)21)25-18-22-10-23-27
    (15)18/h5-7,10,13,17H,2-4
    ,8-9H2,1H3/t13-/m0/s1;
    MSZCFMHHPOAAQM-ZDUSSCGKSA-N    		 Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n
    3ncn4)C(F)F; Cc1cc(cc(n1)Cl)CN2CCCC(C2)c
    3cc(nc4n3ncn4)C(F)F; Cc1cc(CN2CCC[C@@H](
    C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1; Cc1cc(
    CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl
    )n1    		 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
    33788
    QOR    		 1 C20 H22 N4 O5 InChI=1S/C20H22N4O5/c25-1
    6-3-1-2-12-13(16)8-14(20(
    27)28)18(12)24-19(26)15-9
    -22-17(10-21-15)23-11-4-6
    -29-7-5-11/h1-3,9-11,14,1
    8,25H,4-8H2,(H,22,23)(H,2
    4,26)(H,27,28)/t14-,18+/m
    1/s1;
    QXKJWZYTSHGWOC-KDOFPFPSSA-N    		 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(
    NC4CCOCC4)cn3; c1cc2c(c(c1)O)CC(C2NC(=O)
    c3cnc(cn3)NC4CCOCC4)C(=O)O; c1cc2c(c(c1)
    O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4
    )C(=O)O; OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]
    1NC(=O)c3cnc(NC4CCOCC4)cn3; O=C(O)C1Cc2c
    (cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1    		 (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
    33789
    QOS
    ZINC000014448309    		 2 C6 H8 N2 O InChI=1S/C6H8N2O/c1-4-3-7
    -6(9)5(2)8-4/h3H,1-2H3,(H
    ,7,9);
    AJYKJVCIKQEVCF-UHFFFAOYSA-N    		 C1=C(N=C(C)C(N1)=O)C; CC1=CNC(=O)C(=N1)C 3,5-dimethylpyrazin-2(1H)-one
    33790
    QOT    		 9 C16 H12 O5 InChI=1S/C16H12O5/c1-20-8
    -6-10-13(11(17)7-8)16(19)
    14-9(15(10)18)4-3-5-12(14
    )21-2/h3-7,17H,1-2H3;
    GAFPZYFLMZLWCQ-UHFFFAOYSA-N    		 COc1cccc2c1C(=O)c3c(cc(cc3O)OC)C2=O; COc
    1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1    		 3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
    33791
    QOU    		 1 C22 H22 Cl N3 O2 InChI=1S/C22H22ClN3O2/c1-
    28-11-9-22(8-10-25-19-7-6
    -16(23)12-18(19)22)21(27)
    26-20-14-24-13-15-4-2-3-5
    -17(15)20/h2-7,12-14,25H,
    8-11H2,1H3,(H,26,27)/t22-
    /m0/s1;
    KPHTXNLGFDQMPU-QFIPXVFZSA-N    		 Clc1ccc2NCCC(CCOC)(c2c1)C(=O)Nc1cncc2ccc
    cc21; COCCC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; COCC[C@]1(CCNc2ccc(Cl)cc12)C
    (=O)Nc3cncc4ccccc34; COCC[C@]1(CCNc2c1cc
    (cc2)Cl)C(=O)Nc3cncc4c3cccc4; COCC[C]1(C
    CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    33792
    QOV    		 6 C14 H13 Cl N4 O3 S InChI=1S/C14H13ClN4O3S/c1
    -9-16-14-11(4-3-7-19(14)1
    7-9)18-23(20,21)13-8-10(1
    5)5-6-12(13)22-2/h3-8,18H
    ,1-2H3;
    HLRMNXITZQAUIH-UHFFFAOYSA-N    		 Cc1nc2c(cccn2n1)NS(=O)(=O)c3cc(ccc3OC)Cl
    ; n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)
    (=O)=O; COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn
    3nc(C)nc23    		 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
    33793
    QOX
    CHEMBL189783
    ZINC000000157019    		 2 C9 H7 N O InChI=1S/C9H7NO/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    H;
    GIIWGCBLYNDKBO-UHFFFAOYSA-N    		 [O-][n+]1cccc2ccccc12; [O-][n+]1cccc2ccc
    cc21; c1ccc2c(c1)ccc[n+]2[O-]    		 1-oxo-1lambda~5~-quinoline
    33794
    QOY
    ZINC000097944637    		 6 C13 H11 Cl N4 O3 S InChI=1S/C13H11ClN4O3S/c1
    -21-11-5-4-9(14)7-12(11)2
    2(19,20)17-10-3-2-6-18-13
    (10)15-8-16-18/h2-8,17H,1
    H3;
    VLSIKQJXWTXQPQ-UHFFFAOYSA-N    		 COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn3ncnc23;
    COc1ccc(cc1S(=O)(=O)Nc2cccn3c2ncn3)Cl;
    n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=
    O    		 5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
    33795
    QOZ
    CHEMBL4091108    		 2 C25 H28 N4 O3 S InChI=1S/C25H28N4O3S/c26-
    33(31,32)23-13-11-22(12-1
    4-23)27-24(30)19-28-15-17
    -29(18-16-28)25(20-7-3-1-
    4-8-20)21-9-5-2-6-10-21/h
    1-14,25H,15-19H2,(H,27,30
    )(H2,26,31,32);
    MZCJQCUNQFZSCL-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4
    ccc(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(NC
    (=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1    		 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
    33796
    QP0    		 1 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c1-
    12-11-25-18-7-6-14(21)8-1
    6(18)19(12)20(24)23-17-10
    -22-9-13-4-2-3-5-15(13)17
    /h2-10,12,19H,11H2,1H3,(H
    ,23,24)/t12-,19+/m0/s1;
    SGXOKACJPFKOBB-HXPMCKFVSA-N    		 Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc2
    1; C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc
    4ccccc34; CC1COc2ccc(cc2C1C(=O)Nc3cncc4c
    3cccc4)Cl; C[C@H]1COc2ccc(Cl)cc2[C@@H]1C
    (=O)Nc3cncc4ccccc34; C[C@H]1COc2ccc(cc2[
    C@@H]1C(=O)Nc3cncc4c3cccc4)Cl    		 (3R,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33797
    QP1    		 5 C27 H28 F N5 O3 S InChI=1S/C27H28FN5O3S/c1-
    4-24(34)30-20-9-10-22(36-
    3)21(16-20)31-23-15-18(11
    -12-29-23)26-25(17-5-7-19
    (28)8-6-17)32-27(33-26)37
    -14-13-35-2/h5-12,15-16H,
    4,13-14H2,1-3H3,(H,29,31)
    (H,30,34)(H,32,33);
    ROSRKSKXAAIZOG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC
    COC)nc3c4ccc(F)cc4)c1; c1c(ccc(c1)F)c4c(
    c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC
    )n4; CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(n
    c([nH]3)SCCOC)c4ccc(cc4)F)OC    		 N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
    33798
    QP2    		 1 C16 H28 N4 O7 S InChI=1S/C16H28N4O7S/c1-6
    -11(10(7(2)21)14(22)23)20
    -12(15(24)25)13(6)28-9-3-
    8(18-5-9)4-19-16(17,26)27
    /h6-11,18-21,26-27H,3-5,1
    7H2,1-2H3,(H,22,23)(H,24,
    25)/t6-,7-,8+,9+,10-,11-/
    m1/s1;
    VAWRCDOEVLBCMW-VFZPANTDSA-N    		 C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C
    NC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)
    O; CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)
    O)C(C(C)O)C(=O)O; C[CH](O)[CH]([CH]1NC(=
    C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)
    =O)C(O)=O; C[C@@H](O)[C@H]([C@@H]1NC(=C(
    S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C
    (O)=O)C(O)=O    		 (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
    hydrolyzed doripenem
    33799
    QP3
    ZINC000005812873    		 4 C16 H12 O5 InChI=1S/C16H12O5/c1-20-8
    -6-10-14(12(7-8)21-2)16(1
    9)13-9(15(10)18)4-3-5-11(
    13)17/h3-7,17H,1-2H3;
    MCHNUYTWURIGNT-UHFFFAOYSA-N    		 COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O; C
    Oc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1    		 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
    33800
    QP4    		 4 C26 H23 F N4 O InChI=1S/C26H23FN4O/c1-32
    -15-5-8-23-30-24(18-9-11-
    19(27)12-10-18)25(31-23)2
    0-13-14-28-26-21(20)16-22
    (29-26)17-6-3-2-4-7-17/h2
    -4,6-7,9-14H,5,8,15-16H2,
    1H3,(H,30,31);
    BKRUSMUGNCVGIH-UHFFFAOYSA-N    		 COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(
    n1)c5ccc(F)cc5; c5(CCCOC)nc(c3c2CC(c1ccc
    cc1)=Nc2ncc3)c(c4ccc(cc4)F)n5; COCCCc1[n
    H]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5c
    cccc5    		 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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