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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.
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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34401
    QHF
    CHEMBL1615187
    ZINC000064744200    		 2 C23 H34 F N5 O5 S InChI=1S/C23H34FN5O5S/c1-
    16(22-25-12-20(24)13-26-2
    2)11-23(4,29(31)15-30)14-
    35(32,33)28-9-7-19(8-10-2
    8)5-6-21-17(2)27-34-18(21
    )3/h12-13,15-16,19,31H,5-
    11,14H2,1-4H3/t16-,23-/m0
    /s1;
    UAGAABCJKYADIR-HJPURHCSSA-N    		 Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N
    3CCC(CCc2c(onc2C)C)CC3; C[C@@H](C[C@@](C
    )(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc
    2C)N(O)C=O)c3ncc(F)cn3; Cc1c(c(on1)C)CCC
    2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F
    )N(C=O)O; Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)
    (=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)
    O; C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC
    1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3    		 N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
    34402
    QHG
    CHEMBL3775824
    ZINC000263620903    		 1 C22 H25 N O3 InChI=1S/C22H25NO3/c1-15(
    2)14-23-12-11-18-13-19(24
    )8-9-20(18)22(23)17-6-3-1
    6(4-7-17)5-10-21(25)26/h3
    -10,13,15,22,24H,11-12,14
    H2,1-2H3,(H,25,26)/b10-5+
    /t22-/m1/s1;
    PRJBEVDNTURUGU-YHEXHBFFSA-N    		 CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(
    O)=O)cc3; CC(C)CN1CCc2cc(ccc2C1c3ccc(cc3
    )C=CC(=O)O)O; CC(C)CN1CCc2cc(ccc2[C@H]1c
    3ccc(cc3)/C=C/C(=O)O)O; CC(C)CN1CCc2cc(O
    )ccc2[CH]1c3ccc(C=CC(O)=O)cc3    		 (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID
    34403
    QHH    		 1 C28 H37 N3 O3 InChI=1S/C28H37N3O3/c1-2-
    3-10-23-12-6-15-30(23)27(
    32)22-9-4-7-20(16-22)21-8
    -5-11-24(17-21)31-26(19-1
    3-14-19)25(18-29-31)28(33
    )34/h5,8,11,17-20,22-23H,
    2-4,6-7,9-10,12-16H2,1H3,
    (H,33,34)/t20-,22+,23+/m1
    /s1;
    UHBPMQISVQNVGD-PUHATCMVSA-N    		 CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3
    cccc(c3)n4c(c(cn4)C(=O)O)C5CC5; CCCC[CH]
    1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4n
    cc(C(O)=O)c4C5CC5; CCCC[C@H]1CCCN1C(=O)[
    C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)
    c4C5CC5; CCCCC1CCCN1C(=O)C2CCCC(C2)c3ccc
    c(c3)n4c(c(cn4)C(=O)O)C5CC5    		 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
    34404
    QHI    		 2 C19 H14 Cl2 N2 O2 InChI=1S/C19H14Cl2N2O2/c2
    0-12-7-15-14(5-6-25-18(15
    )16(21)8-12)19(24)23-17-1
    0-22-9-11-3-1-2-4-13(11)1
    7/h1-4,7-10,14H,5-6H2,(H,
    23,24)/t14-/m1/s1;
    UETIOCMJDODDEB-CQSZACIVSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4Cl)
    Cl; Clc1cc(Cl)c2OCC[C@@H](C(=O)Nc3cncc4c
    cccc34)c2c1; Clc1cc(Cl)c2OCCC(c2c1)C(=O)
    Nc1cncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)[
    C@@H]3CCOc4c3cc(cc4Cl)Cl; Clc1cc(Cl)c2OC
    C[CH](C(=O)Nc3cncc4ccccc34)c2c1    		 (4R)-6,8-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34405
    QHJ
    CHEMBL5085781    		 4 C42 H46 Cl N3 O6 S InChI=1S/C42H46ClN3O6S/c1
    -29-11-13-30(14-12-29)24-
    46(42(50)44-39(41(48)49)2
    8-53(51,52)27-31-7-3-2-4-
    8-31)40(47)34-15-16-35-25
    -45(22-21-33(35)23-34)26-
    36-9-5-6-10-38(36)32-17-1
    9-37(43)20-18-32/h5-6,9-2
    0,23,31,39H,2-4,7-8,21-22
    ,24-28H2,1H3,(H,44,50)(H,
    48,49)/t39-/m0/s1;
    GZCIVAADWCIZJC-KDXMTYKHSA-N    		 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CC
    CCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5cccc
    c5c6ccc(Cl)cc6)cc1; Cc1ccc(cc1)CN(C(=O)c
    2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C
    (=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O; Cc1cc
    c(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc
    4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6
    CCCCC6)C(=O)O; Cc1ccc(CN(C(=O)N[CH](C[S]
    (=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(C
    Cc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; N(C(c4c
    c3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=
    O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCC
    CC6)C(O)=O    		 (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
    34406
    QHK
    CHEMBL4849150    		 1 C21 H19 N3 O6 S InChI=1S/C21H19N3O6S/c25-
    19(26)13-23(31(29,30)17-7
    -2-1-3-8-17)15-5-4-6-16(1
    1-15)24-20(14-9-10-14)18(
    12-22-24)21(27)28/h1-8,11
    -12,14H,9-10,13H2,(H,25,2
    6)(H,27,28);
    RBAUECSGJHSFDC-UHFFFAOYSA-N    		 OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)
    [S](=O)(=O)c4ccccc4; c1ccc(cc1)S(=O)(=O)
    N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4C
    C4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
    34407
    QHL    		 0 C39 H21 N13 Ru InChI=1S/C19H9N5.2C10H6N4
    .Ru/c20-10-11-5-6-14-15(9
    -11)24-19-13-4-2-8-22-17(
    13)16-12(18(19)23-14)3-1-
    7-21-16;2*1-2-8-10(14-6-4
    -12-8)9-7(1)11-3-5-13-9;/
    h1-9H;2*1-6H;/q;;;+6;
    HNFPSJMHTKCUIN-UHFFFAOYSA-N    		 c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([
    n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c
    1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N; N#Cc1cc
    c2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+
    ]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12
    ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1    		 delta-[Ru(tap2-dppz-CN)]2+;
    Cyano-derivative of Ruthenium-dipyridophenazine
    34408
    QHM
    CHEMBL22077
    DB14061
    ZINC000003830916    		 3 C20 H24 N2 O2 S InChI=1S/C20H24N2O2S/c1-3
    -22(4-2)12-11-21-16-10-9-
    14(13-23)20-18(16)19(24)1
    5-7-5-6-8-17(15)25-20/h5-
    10,21,23H,3-4,11-13H2,1-2
    H3;
    MFZWMTSUNYWVBU-UHFFFAOYSA-N    		 CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO;
    N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
    ; CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12    		 hycanthone;
    1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
    34409
    QHN
    CHEMBL4867889
    ZINC000012879700    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)11-8-14-15(12(11)9-6
    -7-9)10-4-2-1-3-5-10/h1-5
    ,8-9H,6-7H2,(H,16,17);
    GOFLYUKBUGVGJT-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1C3CC3; c1ccc(cc1)
    n2c(c(cn2)C(=O)O)C3CC3    		 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid
    34410
    QHO    		 2 C7 H4 F3 N O2 InChI=1S/C7H4F3NO2/c8-3-1
    -4(7(12)11-13)6(10)5(9)2-
    3/h1-2,13H,(H,11,12);
    KNGFWHCRGOZPON-UHFFFAOYSA-N    		 c1c(cc(c(c1C(=O)NO)F)F)F; Fc1c(cc(F)cc1F
    )C(=O)NO; ONC(=O)c1cc(F)cc(F)c1F    		 2,3,5-trifluoro-N-hydroxybenzamide
    34411
    QHP    		 14 C36 H40 N2 O6 S InChI=1S/C36H40N2O6S/c1-2
    4-7-9-25(10-8-24)21-38(33
    (39)31-13-11-30(12-14-31)
    29-5-3-2-4-6-29)35(42)37-
    32(34(40)41)22-45(43,44)2
    3-36-18-26-15-27(19-36)17
    -28(16-26)20-36/h2-14,26-
    28,32H,15-23H2,1H3,(H,37,
    42)(H,40,41)/t26-,27+,28-
    ,32-,36-/m0/s1;
    OTELSGJQZGOPCK-MGSXHQMGSA-N    		 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(
    =O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(
    =O)O; Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)C
    C23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(c
    c5)c6ccccc6)cc1; Cc1ccc(cc1)CN(C(=O)c2cc
    c(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC
    45CC6CC(C4)CC(C6)C5)C(=O)O; Cc1ccc(CN(C(
    =O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C
    2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1;
    c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC
    (C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)
    cc5)cc6    		 (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
    34412
    QHQ
    CHEMBL4847787    		 1 C22 H21 N3 O7 S InChI=1S/C22H21N3O7S/c1-3
    2-17-6-3-7-18(11-17)33(30
    ,31)24(13-20(26)27)15-4-2
    -5-16(10-15)25-21(14-8-9-
    14)19(12-23-25)22(28)29/h
    2-7,10-12,14H,8-9,13H2,1H
    3,(H,26,27)(H,28,29);
    IKOZRUPTCUYLEM-UHFFFAOYSA-N    		 COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2
    )n3c(c(cn3)C(=O)O)C4CC4; COc1cccc(c1)[S]
    (=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O
    )c3C4CC4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
    34413
    QHR    		 3 C37 H32 N4 O4 InChI=1S/C37H32N4O4/c1-23
    -34(32(40-41(23)2)22-45-2
    7-16-15-24-17-18-38-21-26
    (24)20-27)31-12-6-11-29-3
    0(36(37(42)43)39-35(29)31
    )13-7-19-44-33-14-5-9-25-
    8-3-4-10-28(25)33/h3-6,8-
    12,14-18,20-21,39H,7,13,1
    9,22H2,1-2H3,(H,42,43);
    AESVOHYVDHPIND-UHFFFAOYSA-N    		 Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CC
    COc6cccc7ccccc67)c([nH]c45)C(O)=O; Cc1c(
    c(nn1C)COc2ccc3ccncc3c2)c4cccc5c4[nH]c(c
    5CCCOc6cccc7c6cccc7)C(=O)O    		 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
    34414
    QHS
    CHEMBL5080415    		 15 C32 H36 N2 O6 S InChI=1S/C32H36N2O6S/c1-2
    3-12-14-24(15-13-23)20-34
    (30(35)28-18-16-27(17-19-
    28)26-10-6-3-7-11-26)32(3
    8)33-29(31(36)37)22-41(39
    ,40)21-25-8-4-2-5-9-25/h3
    ,6-7,10-19,25,29H,2,4-5,8
    -9,20-22H2,1H3,(H,33,38)(
    H,36,37)/t29-/m0/s1;
    TZBNSZNCLWFKOH-LJAQVGFWSA-N    		 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CC
    CCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1;
    Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C
    (=O)NC(CS(=O)(=O)CC4CCCCC4)C(=O)O; Cc1cc
    c(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[
    C@@H](CS(=O)(=O)CC4CCCCC4)C(=O)O; Cc1ccc
    (CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O
    )=O)C(=O)c3ccc(cc3)c4ccccc4)cc1; N(C(CS(
    CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(c
    c2)c3ccccc3)=O)Cc4ccc(cc4)C    		 (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
    34415
    QHT
    CHEMBL4860409    		 1 C23 H25 N3 O4 S InChI=1S/C23H25N3O4S/c1-1
    3-10-14(2)16(4)22(15(13)3
    )31(29,30)25-18-6-5-7-19(
    11-18)26-21(17-8-9-17)20(
    12-24-26)23(27)28/h5-7,10
    -12,17,25H,8-9H2,1-4H3,(H
    ,27,28);
    YMEVYPWCRCGXAH-UHFFFAOYSA-N    		 Cc1cc(c(c(c1C)S(=O)(=O)Nc2cccc(c2)n3c(c(
    cn3)C(=O)O)C4CC4)C)C; Cc1cc(C)c(C)c(c1C)
    [S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4C
    C4    		 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
    34416
    QHU    		 1 C19 H14 Cl2 N2 O2 InChI=1S/C19H14Cl2N2O2/c2
    0-15-7-14-13(5-6-25-18(14
    )8-16(15)21)19(24)23-17-1
    0-22-9-11-3-1-2-4-12(11)1
    7/h1-4,7-10,13H,5-6H2,(H,
    23,24)/t13-/m1/s1;
    ATZNGVMHQNZVPP-CYBMUJFWSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c
    (c4)Cl)Cl; Clc1cc2c(cc1Cl)OCCC2C(=O)Nc1c
    ncc2ccccc21; Clc1cc2OCC[CH](C(=O)Nc3cncc
    4ccccc34)c2cc1Cl; Clc1cc2OCC[C@@H](C(=O)
    Nc3cncc4ccccc34)c2cc1Cl; c1ccc2c(c1)cncc
    2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl    		 (4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34417
    QHV
    CHEMBL5090500    		 3 C44 H37 Cl N2 O4 S InChI=1S/C44H37ClN2O4S/c1
    -30-14-16-31(17-15-30)27-
    47(44(51)46-41(43(49)50)2
    9-52-28-32-8-3-2-4-9-32)4
    2(48)35-20-18-33(19-21-35
    )36-10-7-11-37(26-36)40-1
    3-6-5-12-39(40)34-22-24-3
    8(45)25-23-34/h2-26,41H,2
    7-29H2,1H3,(H,46,51)(H,49
    ,50)/t41-/m0/s1;
    COHZWEMEHOCPAK-RWYGWLOXSA-N    		 Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)
    C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(C
    l)cc6)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)
    c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)NC(C
    SCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[C@@H
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc
    cc(c4)c5ccccc5c6ccc(Cl)cc6)cc1; N(C(C(O)
    =O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3
    c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O
    ; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3
    )c4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6
    ccccc6)C(=O)O    		 (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
    34418
    QHW
    CHEMBL4868608    		 1 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-1
    4-10-15(2)17(4)24(16(14)3
    )35(33,34)27(13-22(29)30)
    19-6-5-7-20(11-19)28-23(1
    8-8-9-18)21(12-26-28)25(3
    1)32/h5-7,10-12,18H,8-9,1
    3H2,1-4H3,(H,29,30)(H,31,
    32);
    SAPJYRTVXRKYMQ-UHFFFAOYSA-N    		 Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(
    c2)n3c(c(cn3)C(=O)O)C4CC4)C)C; Cc1cc(C)c
    (C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)
    n3ncc(C(O)=O)c3C4CC4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
    34419
    QHX    		 2 C7 H5 F2 N O2 InChI=1S/C7H5F2NO2/c8-5-1
    -4(7(11)10-12)2-6(9)3-5/h
    1-3,12H,(H,10,11);
    HIJCVQNNEDULLG-UHFFFAOYSA-N    		 ONC(=O)c1cc(F)cc(F)c1; c1c(cc(cc1F)F)C(=
    O)NO; Fc1cc(cc(F)c1)C(=O)NO    		 3,5-difluoro-N-hydroxybenzamide
    34420
    QHY    		 4 C21 H28 N6 O3 InChI=1S/C21H28N6O3/c1-2-
    30-18-6-4-3-5-17(18)25-11
    -13-27(14-12-25)21-23-15-
    22-20(24-21)26-9-7-16(8-1
    0-26)19(28)29/h3-6,15-16H
    ,2,7-14H2,1H3,(H,28,29);
    MFDIQEKYAZCUMU-UHFFFAOYSA-N    		 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4
    )C(=O)O; CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)
    N4CCC(CC4)C(O)=O; c1cc(c(cc1)N2CCN(CC2)c
    3ncnc(n3)N4CCC(CC4)C(O)=O)OCC    		 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
    34421
    QHZ
    CHEMBL4860934    		 1 C28 H25 N3 O7 S InChI=1S/C28H25N3O7S/c1-3
    8-21-11-6-12-22(14-21)39(
    36,37)30(17-26(32)33)19-9
    -5-10-20(13-19)31-27(25(1
    6-29-31)28(34)35)24-15-23
    (24)18-7-3-2-4-8-18/h2-14
    ,16,23-24H,15,17H2,1H3,(H
    ,32,33)(H,34,35)/t23-,24+
    /m1/s1;
    BLJRYRIUUYNZFT-RPWUZVMVSA-N    		 COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2
    )n3c(c(cn3)C(=O)O)[C@H]4C[C@@H]4c5ccccc5
    ; COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2ccc
    c(c2)n3ncc(C(O)=O)c3[C@H]4C[C@@H]4c5cccc
    c5; COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2c
    ccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc
    5; COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc
    (c2)n3c(c(cn3)C(=O)O)C4CC4c5ccccc5    		 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
    34422
    QI0
    CHEMBL3681419
    DB11877
    ZINC000145814743    		 10 C21 H20 F N3 O5 S InChI=1S/C21H20FN3O5S/c1-
    14-18(20(24-30-14)15-2-5-
    17(22)6-3-15)13-29-19-7-4
    -16(12-23-19)21(26)25-8-1
    0-31(27,28)11-9-25/h2-7,1
    2H,8-11,13H2,1H3;
    VCGRFBXVSFAGGA-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)
    N4CCS(=O)(=O)CC4; Cc1onc(c1COc2ccc(cn2)C
    (=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4    		 Basmisanil;
    [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
    34423
    QI1
    ZINC000066166408    		 1 C18 H20 Cl2 N2 O2 InChI=1S/C18H20Cl2N2O2/c1
    9-16-7-3-14(4-8-16)12-22(
    11-1-2-18(23)21-24)13-15-
    5-9-17(20)10-6-15/h3-10,2
    4H,1-2,11-13H2,(H,21,23);
    DFRQCUSEVBJDPJ-UHFFFAOYSA-N    		 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2;
    Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
    ; c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)C
    l    		 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
    34424
    QI2
    CHEMBL1271003
    ZINC000064528058    		 1 C24 H32 F2 N2 O3 InChI=1S/C24H32F2N2O3/c1-
    17-15-18(6-11-22(17)26)5-
    4-13-28(2)14-12-20(24(29)
    27-30)16-23(31-3)19-7-9-2
    1(25)10-8-19/h6-11,15,20,
    23,30H,4-5,12-14,16H2,1-3
    H3,(H,27,29)/t20-,23+/m0/
    s1;
    VNXRIINFDPLDNI-NZQKXSOJSA-N    		 Cc1cc(ccc1F)CCCN(C)CCC(CC(c2ccc(cc2)F)OC
    )C(=O)NO; Cc1cc(ccc1F)CCC[N@](C)CC[C@@H]
    (C[C@H](c2ccc(cc2)F)OC)C(=O)NO; CO[CH](C
    [CH](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2c
    cc(F)cc2; CO[C@H](C[C@H](CCN(C)CCCc1ccc(
    F)c(C)c1)C(=O)NO)c2ccc(F)cc2; Fc1ccc(cc1
    C)CCCN(CCC(C(=O)NO)CC(OC)c2ccc(F)cc2)C    		 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
    34425
    QI3
    CHEMBL1738870
    ZINC000066166409    		 1 C17 H16 Cl2 N2 O5 S InChI=1S/C17H16Cl2N2O5S/c
    18-11-1-5-13(6-2-11)26-14
    -9-16(17(22)20-23)21(10-1
    4)27(24,25)15-7-3-12(19)4
    -8-15/h1-8,14,16,23H,9-10
    H2,(H,20,22)/t14-,16+/m1/
    s1;
    WCAWLFZGKDGOEI-ZBFHGGJFSA-N    		 ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl
    )cc2)Oc3ccc(Cl)cc3; c1cc(ccc1OC2CC(N(C2)
    S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl; ONC(=O
    )[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc
    2)Oc3ccc(Cl)cc3; O=S(=O)(c1ccc(Cl)cc1)N3
    C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3; c1cc(ccc1
    O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)C
    l)C(=O)NO)Cl    		 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
    34426
    QI4    		 2 C18 H14 Cl2 N2 O InChI=1S/C18H14Cl2N2O/c1-
    11(12-6-7-15(19)16(20)8-1
    2)18(23)22-17-10-21-9-13-
    4-2-3-5-14(13)17/h2-11H,1
    H3,(H,22,23)/t11-/m0/s1;
    MTMXPPBZDNZMGK-NSHDSACASA-N    		 C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(C
    l)c3; CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c
    2cccc3; C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc
    2cncc3c2cccc3; C[CH](C(=O)Nc1cncc2ccccc1
    2)c3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)C(C)C(
    =O)Nc1cncc2ccccc21    		 (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
    34427
    QI5    		 2 C7 H2 F5 N O2 InChI=1S/C7H2F5NO2/c8-2-1
    (7(14)13-15)3(9)5(11)6(12
    )4(2)10/h15H,(H,13,14);
    MANBOMDQSILBJG-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)F)F)F)C(=O)NO; ONC(=O)c
    1c(F)c(F)c(F)c(F)c1F; Fc1c(c(F)c(F)c(F)c
    1F)C(=O)NO    		 2,3,4,5,6-pentafluoro-N-hydroxybenzamide
    34428
    QI6    		 2 C10 H8 N4 InChI=1S/C10H8N4/c11-10-8
    -4-2-1-3-7(8)9-5-6-12-14(
    9)13-10/h1-6H,(H2,11,13);
    VOLKDTKFDOIYJN-UHFFFAOYSA-N    		 c1ccc2c(c1)c3ccnn3nc2N; Nc1nn2nccc2c3ccc
    cc13    		 pyrazolo[5,1-a]phthalazin-6-amine
    34429
    QI7    		 2 C23 H20 Cl N5 O InChI=1S/C23H20ClN5O/c24-
    16-5-6-21-19(11-16)18(7-1
    0-29(21)14-22-26-8-9-27-2
    2)23(30)28-20-13-25-12-15
    -3-1-2-4-17(15)20/h1-6,8-
    9,11-13,18H,7,10,14H2,(H,
    26,27)(H,28,30)/t18-/m1/s
    1;
    ALSINHANKODPSI-GOSISDBHSA-N    		 Clc1ccc2c(c1)C(CCN2Cc1ncc[NH]1)C(=O)Nc1c
    ncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)C3CCN
    (c4c3cc(cc4)Cl)Cc5[nH]ccn5; c1ccc2c(c1)c
    ncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[n
    H]ccn5; Clc1ccc2N(CC[CH](C(=O)Nc3cncc4cc
    ccc34)c2c1)Cc5[nH]ccn5; Clc1ccc2N(CC[C@@
    H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5    		 (4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34430
    QI8    		 2 C7 H3 F4 N O2 InChI=1S/C7H3F4NO2/c8-2-1
    -3(9)6(11)4(5(2)10)7(13)1
    2-14/h1,14H,(H,12,13);
    SOMUBBZQEJMTQV-UHFFFAOYSA-N    		 c1c(c(c(c(c1F)F)C(=O)NO)F)F; ONC(=O)c1c(
    F)c(F)cc(F)c1F; Fc1c(C(=O)NO)c(F)c(F)cc1
    F    		 2,3,5,6-tetrafluoro-N-hydroxybenzamide
    34431
    QI9
    CHEMBL170
    DB00468
    ZINC000003831404    		 11 C20 H24 N2 O2 InChI=1S/C20H24N2O2/c1-3-
    13-12-22-9-7-14(13)10-19(
    22)20(23)16-6-8-21-18-5-4
    -15(24-2)11-17(16)18/h3-6
    ,8,11,13-14,19-20,23H,1,7
    ,9-10,12H2,2H3/t13-,14-,1
    9-,20+/m0/s1;
    LOUPRKONTZGTKE-WZBLMQSHSA-N    		 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O;
    COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC
    [N@]3C[C@@H]4C=C)c2c1; COc1ccc2c(c1)c(cc
    n2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C
    =C)O; COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[
    N]3C[CH]4C=C)c2c1; O(c4cc1c(nccc1C(O)C2N
    3CCC(C2)C(/C=C)C3)cc4)C    		 Quinine;
    (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
    34432
    QIA
    CHEMBL5288779    		 2 C19 H14 N4 O2 InChI=1S/C19H14N4O2/c24-1
    9(25)13-6-7-14-15-10-20-1
    1-22-17(15)18(23-16(14)8-
    13)21-9-12-4-2-1-3-5-12/h
    1-8,10-11H,9H2,(H,21,23)(
    H,24,25);
    HEVVNKYNJCSHFA-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c3c(cncn3)c4ccc(cc4n2)C(=O
    )O; OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncn
    cc24    		 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
    34433
    QIB    		 2 C19 H15 Cl N2 O3 InChI=1S/C19H15ClN2O3/c20
    -13-5-6-17-15(9-13)19(24,
    7-8-25-17)18(23)22-16-11-
    21-10-12-3-1-2-4-14(12)16
    /h1-6,9-11,24H,7-8H2,(H,2
    2,23)/t19-/m0/s1;
    QFIUTQBIZOZBNY-IBGZPJMESA-N    		 c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)C
    l)O; c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c
    3cc(cc4)Cl)O; Clc1ccc2OCCC(O)(c2c1)C(=O)
    Nc1cncc2ccccc21; O[C]1(CCOc2ccc(Cl)cc12)
    C(=O)Nc3cncc4ccccc34; O[C@]1(CCOc2ccc(Cl
    )cc12)C(=O)Nc3cncc4ccccc34    		 (4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34434
    QIC
    CHEMBL465398
    ZINC000100009542    		 18 C7 H12 O6 InChI=1S/C7H12O6/c8-3-1-7
    (13,6(11)12)2-4(9)5(3)10/
    h3-5,8-10,13H,1-2H2,(H,11
    ,12)/t3-,4-,5-,7+/m1/s1;
    AAWZDTNXLSGCEK-WYWMIBKRSA-N    		 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O; O=C
    (O)C1(O)CC(O)C(O)C(O)C1; C1C(C(C(CC1(C(=
    O)O)O)O)O)O; O[C@@H]1C[C@](O)(C[C@@H](O)
    [C@@H]1O)C(O)=O; O[CH]1C[C](O)(C[CH](O)[
    CH]1O)C(O)=O    		 (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
    Quinic acid
    34435
    QID
    ZINC000066166411    		 1 C14 H10 N2 O5 S InChI=1S/C14H10N2O5S/c17-
    13-11-8-10(6-7-12(11)15-1
    4(18)16(13)19)22(20,21)9-
    4-2-1-3-5-9/h1-8,19H,(H,1
    5,18);
    OWPKYKLZQGFBAE-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc3c(c2)C(=O)N(C(=
    O)N3)O; O=S(=O)(c2ccc1c(C(=O)N(O)C(=O)N1
    )c2)c3ccccc3; ON1C(=O)Nc2ccc(cc2C1=O)[S]
    (=O)(=O)c3ccccc3    		 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione
    34436
    QIE
    CHEMBL5220109    		 1 C19 H17 Br N4 O2 InChI=1S/C19H17BrN4O2/c20
    -16-7-2-8-17(22-16)23-19(
    26)15-6-3-9-24(15)18(25)1
    1-13-4-1-5-14(10-13)12-21
    /h1-2,4-5,7-8,10,15H,3,6,
    9,11H2,(H,22,23,26)/t15-/
    m0/s1;
    GFCSVBQGHZQNKJ-HNNXBMFYSA-N    		 c1cc(cc(c1)C#N)CC(=O)N2CCC[C@H]2C(=O)Nc3
    cccc(n3)Br; Brc1cccc(NC(=O)[C@@H]2CCCN2C
    (=O)Cc3cccc(c3)C#N)n1; O=C(Nc1cccc(Br)n1
    )C1CCCN1C(=O)Cc1cccc(C#N)c1; Brc1cccc(NC
    (=O)[CH]2CCCN2C(=O)Cc3cccc(c3)C#N)n1; c1
    cc(cc(c1)C#N)CC(=O)N2CCCC2C(=O)Nc3cccc(n
    3)Br    		 N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
    34437
    QIF    		 1 C7 H15 O9 P InChI=1S/C7H15O9P/c1-7(11
    )6(10)5(9)4(8)3(16-7)2-15
    -17(12,13)14/h3-6,8-11H,2
    H2,1H3,(H2,12,13,14)/t3-,
    4-,5+,6-,7+/m1/s1;
    DFHDZDLZUMUBKN-ZFYZTMLRSA-N    		 C[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](
    O)[CH]1O; C1(C(C(O)C(C(COP(=O)(O)O)O1)O)
    O)(O)C; CC1(C(C(C(C(O1)COP(=O)(O)O)O)O)O
    )O; C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@H](O)[C@H]1O; C[C@]1([C@@H]([C@H](
    [C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O    		 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose;
    1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-7-O-phosphono-gluco-hept-2-ulose
    34438
    QIG
    CHEMBL537968
    DB08450
    ZINC000039279791    		 1 C21 H16 N6 InChI=1S/C21H16N6/c1-13-5
    -4-8-19(23-13)21-25-18-7-
    3-2-6-16(18)20(26-21)24-1
    5-9-10-17-14(11-15)12-22-
    27-17/h2-12H,1H3,(H,22,27
    )(H,24,25,26);
    HNHRWNUXTCATSG-UHFFFAOYSA-N    		 Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5cccc
    c5n2; Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5
    c(c4)cn[nH]5; n1c(cccc1c3nc2c(cccc2)c(n3
    )Nc4cc5c(cc4)nnc5)C    		 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
    34439
    QIH    		 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-3-3
    1-15-17-32(18-16-31)24-9-
    7-22(8-10-24)30-26-19-23(
    11-13-28-26)29-25-6-4-5-2
    1-12-14-33(20(2)34)27(21)
    25/h4-11,13,19H,3,12,14-1
    8H2,1-2H3,(H2,28,29,30);
    RPOHONUDGBSZDK-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)
    =O)c45)ccn3)cc2; CCN1CCN(CC1)c2ccc(cc2)N
    c3cc(ccn3)Nc4cccc5c4N(CC5)C(=O)C    		 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
    34440
    QII    		 1 C20 H32 N8 O5 InChI=1S/C20H32N8O5/c21-1
    2(20(31)32)4-7-27(6-3-11-
    2-1-5-23-11)8-13-15(29)16
    (30)19(33-13)28-10-26-14-
    17(22)24-9-25-18(14)28/h9
    -13,15-16,19,23,29-30H,1-
    8,21H2,(H,31,32)(H2,22,24
    ,25)/t11-,12+,13-,15-,16-
    ,19-/m1/s1;
    HVEHZOYFHBQABO-DAEWCUBLSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN(CC[C@H]4CCCN4)CC[C@@H](C(=O)O)
    N)O)O)N; N[C@@H](CCN(CC[C@H]1CCCN1)C[C@H
    ]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc
    34)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)
    CN(CCC4CCCN4)CCC(C(=O)O)N)O)O)N; N[CH](C
    CN(CC[CH]1CCCN1)C[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid
    34441
    QIJ    		 0 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-12-3
    (13)2-9-4-5(8)10-7(14)11-
    6(4)12/h2H,1H3,(H3,8,10,1
    1,14);
    IIYMXMJOUCDTSZ-UHFFFAOYSA-N    		 CN1C(=O)C=NC2=C1NC(=O)N=C2N; O=C1NC2=C(N
    =CC(=O)N2C)C(N)=N1    		 4-amino-8-methylpteridine-2,7(1H,8H)-dione
    34442
    QIK    		 2 C50 H57 Cl N10 O6 S2 InChI=1S/C50H57ClN10O6S2/
    c1-26(2)43(40-20-27(3)59-
    67-40)49(66)60-24-36(62)2
    1-39(60)48(65)56-37(32-10
    -12-34(13-11-32)46-29(5)5
    4-25-68-46)22-41(63)52-18
    -8-9-19-53-42(64)23-38-47
    -58-57-31(7)61(47)50-44(2
    8(4)30(6)69-50)45(55-38)3
    3-14-16-35(51)17-15-33/h1
    0-17,20,25-26,36-39,43,62
    H,8-9,18-19,21-24H2,1-7H3
    ,(H,52,63)(H,53,64)(H,56,
    65)/t36-,37+,38+,39+,43-/
    m1/s1;
    KRPIEYYWXMOWMP-CFAWEHKJSA-N    		 Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C
    C(=O)NCCCCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C
    )C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(nc
    s8)C)O; Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[
    C@@H](C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCNC(
    =O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)
    c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O; C
    C(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH]
    (CC(=O)NCCCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3
    )c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7sc
    nc7C)c8onc(C)c8; CC(C)[C@@H](C(=O)N1C[C@
    H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCCNC(=
    O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4
    n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c
    8    		 (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[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]butylamino]-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
    34443
    QIL
    ZINC000001576287    		 0 C7 H13 N O3 InChI=1S/C7H13NO3/c1-3-5(
    2)6(7(10)11)8-4-9/h4-6H,3
    H2,1-2H3,(H,8,9)(H,10,11)
    /t5-,6-/m0/s1;
    IONXXIKCTQHZNC-WDSKDSINSA-N    		 CCC(C)C(C(=O)O)NC=O; O=CNC(C(=O)O)C(CC)C
    ; CC[C@H](C)[C@@H](C(=O)O)NC=O; CC[CH](C
    )[CH](NC=O)C(O)=O; CC[C@H](C)[C@H](NC=O)
    C(O)=O    		 N-formyl-L-isoleucine
    34444
    QIM    		 2 C20 H17 Cl N2 O4 S InChI=1S/C20H17ClN2O4S/c1
    -28(25,26)14-4-2-12-10-22
    -11-18(16(12)9-14)23-20(2
    4)15-6-7-27-19-5-3-13(21)
    8-17(15)19/h2-5,8-11,15H,
    6-7H2,1H3,(H,23,24)/t15-/
    m1/s1;
    ULOCCHXCKCKCRD-OAHLLOKOSA-N    		 CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3C
    COc4c3cc(cc4)Cl; C[S](=O)(=O)c1ccc2cncc(
    NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1; CS(=O)
    (=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc
    4)Cl; C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H
    ]3CCOc4ccc(Cl)cc34)c2c1; CS(=O)(=O)c1cc2
    c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21    		 (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34445
    QIN
    ZINC000014961854    		 1 C24 H37 N5 O3 S2 InChI=1S/C24H37N5O3S2/c1-
    5-6-7-20(25)21(11-17-8-9-
    33-15-17)27-24(30)18-12-2
    2(26-14-19-10-16(19)2)28-
    23(13-18)29(3)34(4,31)32/
    h8-9,12-13,15-16,19-21H,5
    -7,10-11,14,25H2,1-4H3,(H
    ,26,28)(H,27,30)/t16-,19+
    ,20-,21-/m0/s1;
    MSSOOXCWRUWADA-CZGNIMDHSA-N    		 O=S(=O)(N(c3nc(NCC1CC1C)cc(C(=O)NC(Cc2cc
    sc2)C(N)CCCC)c3)C)C; CCCC[CH](N)[CH](Cc1
    cscc1)NC(=O)c2cc(NC[CH]3C[CH]3C)nc(c2)N(
    C)[S](C)(=O)=O; CCCC[C@@H]([C@H](Cc1ccsc
    1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NC[C@H
    ]3C[C@@H]3C)N; CCCCC(C(Cc1ccsc1)NC(=O)c2
    cc(nc(c2)N(C)S(=O)(=O)C)NCC3CC3C)N; CCCC
    [C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H
    ]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O    		 N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
    34446
    QIO    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    10-3-4-11-12(6-10)21-15-1
    3(11)16(20-8-19-15)22-5-1
    -2-9(7-22)14(23)17(24)25/
    h3-4,6,8-9,14,23H,1-2,5,7
    H2,(H,24,25)(H,19,20,21)/
    t9-,14-/m1/s1;
    ILIKJSAPLUUPEN-YMTOWFKASA-N    		 O[C@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)
    ccc4c23)C(O)=O; c1cc2c(cc1F)[nH]c3c2c(nc
    n3)N4CCCC(C4)C(C(=O)O)O; O[CH]([CH]1CCCN
    (C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O; c1
    cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)[
    C@H](C(=O)O)O; O=C(O)C(O)C1CCCN(C1)c1ncn
    c2[NH]c3cc(F)ccc3c12    		 (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
    34447
    QIP    		 0 C9 H14 N4 O4 S InChI=1S/C9H14N4O4S/c1-18
    -3-2-5(10)9(17)12-6(14)4-
    13(9)8(16)7(11)15/h10,17H
    ,2-4H2,1H3,(H2,11,15)(H,1
    2,14)/b10-5-/t9-/m0/s1;
    IAJSNMSZNKJHRX-QFQXNISHSA-N    		 CSCCC(=N)C1(NC(=O)CN1C(=O)C(=O)N)O; [H]/
    N=C(/CCSC)\[C@@]1(NC(=O)CN1C(=O)C(=O)N)O
    ; CSCCC(=N)[C@]1(O)NC(=O)CN1C(=O)C(N)=O;
    CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O    		 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide;
    CHROMOPHORE (MET-TYR-GLY)
    34448
    QIQ    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    13-5-11(7-18-9-13)6-16(21
    )20-15-10-19-8-12-3-1-2-4
    -14(12)15/h1-5,7-10H,6H2,
    (H,20,21);
    LPKOUSTWJUXVBF-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)Cl; Clc
    1cncc(CC(=O)Nc2cncc3ccccc23)c1; Clc1cc(C
    C(=O)Nc2cncc3ccccc32)cnc1    		 2-(5-chloropyridin-3-yl)-N-(isoquinolin-4-yl)acetamide
    34449
    QIR    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    10-3-4-11-12(6-10)21-15-1
    3(11)16(20-8-19-15)22-5-1
    -2-9(7-22)14(23)17(24)25/
    h3-4,6,8-9,14,23H,1-2,5,7
    H2,(H,24,25)(H,19,20,21)/
    t9-,14+/m1/s1;
    ILIKJSAPLUUPEN-OTYXRUKQSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C(C
    (=O)O)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC
    C[C@H](C4)[C@@H](C(=O)O)O; O[CH]([CH]1CC
    CN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O;
    O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)cc
    c3c12; O[C@@H]([C@@H]1CCCN(C1)c2ncnc3[nH
    ]c4cc(F)ccc4c23)C(O)=O    		 (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
    34450
    QIT    		 2 C18 H15 Cl2 N3 O InChI=1S/C18H15Cl2N3O/c1-
    21-17(11-6-7-14(19)15(20)
    8-11)18(24)23-16-10-22-9-
    12-4-2-3-5-13(12)16/h2-10
    ,17,21H,1H3,(H,23,24)/t17
    -/m0/s1;
    TXAXJHHNYJHGRH-KRWDZBQOSA-N    		 CN[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c
    2cccc3; Clc1ccc(cc1Cl)C(NC)C(=O)Nc1cncc2
    ccccc21; CN[C@H](C(=O)Nc1cncc2ccccc12)c3
    ccc(Cl)c(Cl)c3; CN[CH](C(=O)Nc1cncc2cccc
    c12)c3ccc(Cl)c(Cl)c3; CNC(c1ccc(c(c1)Cl)
    Cl)C(=O)Nc2cncc3c2cccc3    		 (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide
    34451
    QIU
    CHEMBL4169572    		 4 C17 H17 N O3 InChI=1S/C17H17NO3/c1-12(
    19)18-9-8-13-4-2-5-14(10-
    13)15-6-3-7-16(11-15)17(2
    0)21/h2-7,10-11H,8-9H2,1H
    3,(H,18,19)(H,20,21);
    VSVONDXWDQOLJS-UHFFFAOYSA-N    		 CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O; CC(
    =O)NCCc1cccc(c1)c2cccc(c2)C(=O)O    		 3-[3-(2-acetamidoethyl)phenyl]benzoic acid
    34452
    QIV
    CHEMBL4747967
    ZINC000584905666    		 4 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c1-5(1
    2)10-9-11-7-4-6(13)2-3-8(
    7)14-9/h2-4,13H,1H3,(H,10
    ,11,12);
    YOMAHEQEXVNJNF-UHFFFAOYSA-N    		 CC(=O)Nc1nc2cc(ccc2s1)O; CC(=O)Nc1sc2ccc
    (O)cc2n1    		 N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
    34453
    QIW    		 2 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-4-
    9-6-16-14-11(9)5-10(7-17-
    14)13-12(15(20)21)8(2)18-
    19(13)3/h5-7H,4H2,1-3H3,(
    H,16,17)(H,20,21);
    CJCWGFRSMPSRDX-UHFFFAOYSA-N    		 CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O;
    CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O
    ; OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1
    C    		 (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
    34454
    QIX
    ZINC000058638501    		 2 C25 H34 N8 O6 InChI=1S/C25H34N8O6/c26-2
    0(34)13-30-22(36)14-31-24
    (38)19(6-3-9-29-25(27)28)
    32-23(37)18(12-21(35)33-3
    9)11-15-7-8-16-4-1-2-5-17
    (16)10-15/h1-2,4-5,7-8,10
    ,18-19,39H,3,6,9,11-14H2,
    (H2,26,34)(H,30,36)(H,31,
    38)(H,32,37)(H,33,35)(H4,
    27,28,29)/t18-,19+/m1/s1;
    NINUSDCYEXCHSI-MOPGFXCFSA-N    		 [H]N=C(N)NCCCC(C(=O)NCC(=O)NCC(=O)N)NC(=
    O)C(Cc1ccc2ccccc2c1)CC(=O)NO; NC(=N)NCCC
    [CH](NC(=O)[CH](CC(=O)NO)Cc1ccc2ccccc2c1
    )C(=O)NCC(=O)NCC(N)=O; NC(=N)NCCC[C@H](N
    C(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=
    O)NCC(=O)NCC(N)=O; O=C(N)CNC(=O)CNC(=O)C
    (NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCN
    C(=[N@H])N; [H]/N=C(/N)\NCCC[C@@H](C(=O)
    NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc
    2c1)CC(=O)NO    		 N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE
    34455
    QIY    		 6 C50 H63 Cl2 N9 O9 S InChI=1S/C50H63Cl2N9O9S/c
    1-28(2)44(41-23-29(3)59-7
    0-41)49(66)60-27-37(62)24
    -40(60)48(65)56-38(33-7-1
    1-35(51)12-8-33)25-42(63)
    53-15-17-67-19-21-69-22-2
    0-68-18-16-54-43(64)26-39
    -47-58-57-32(6)61(47)50-4
    5(30(4)31(5)71-50)46(55-3
    9)34-9-13-36(52)14-10-34/
    h7-14,23,28,37-40,44,62H,
    15-22,24-27,55H2,1-6H3,(H
    ,53,63)(H,54,64)(H,56,65)
    /t37-,38+,39+,40+,44-/m1/
    s1;
    FWYJZESSPDZGOM-YLIPSVQPSA-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(=[NH2
    ]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O; 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]2[NH2]=
    C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)
    c6ccc(Cl)cc6)c7onc(C)c7; Cc1cc(on1)C(C(C
    )C)C(=O)N2CC(CC2C(=O)NC(CC(=O)NCCOCCOCCO
    CCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=[N
    H2]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O; CC(C
    )[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC
    (=O)NCCOCCOCCOCCNC(=O)C[CH]2[NH2]=C(c3cc
    c(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(
    Cl)cc6)c7onc(C)c7    		 (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34456
    QIZ    		 3 C19 H14 Cl F N2 O2 InChI=1S/C19H14ClFN2O2/c2
    0-15-7-14-13(5-6-25-18(14
    )8-16(15)21)19(24)23-17-1
    0-22-9-11-3-1-2-4-12(11)1
    7/h1-4,7-10,13H,5-6H2,(H,
    23,24)/t13-/m1/s1;
    NNQIVNFMEXUPCH-CYBMUJFWSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)F
    )Cl; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c
    3cc(c(c4)F)Cl; Fc1cc2OCC[C@@H](C(=O)Nc3c
    ncc4ccccc34)c2cc1Cl; Fc1cc2OCC[CH](C(=O)
    Nc3cncc4ccccc34)c2cc1Cl; Clc1cc2c(cc1F)O
    CCC2C(=O)Nc1cncc2ccccc21    		 (4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34457
    QJ0    		 1 C10 H7 Br N6 O S InChI=1S/C10H7BrN6OS/c11-
    5-1-6-7(3-13-9(6)12-2-5)8
    (18)4-19-10-14-16-17-15-1
    0/h1-3H,4H2,(H,12,13)(H,1
    4,15,16,17);
    QXNLGIPKEFPOOU-UHFFFAOYSA-N    		 Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1; O
    =C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21; c1
    c(cnc2c1c(c[nH]2)C(=O)CSc3[nH]nnn3)Br    		 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one
    34458
    QJ1    		 2 C11 H15 N O2 S2 InChI=1S/C11H15NO2S2/c1-1
    4-11(13)12-5-4-10(16-8-6-
    12)9-3-2-7-15-9/h2-3,7,10
    H,4-6,8H2,1H3/t10-/m0/s1;
    GTUMUZDXWXZZSA-JTQLQIEISA-N    		 COC(=O)N1CCC(SCC1)c2cccs2; c1(sccc1)C2CC
    N(C(OC)=O)CCS2; COC(=O)N1CC[C@H](SCC1)c2
    cccs2; COC(=O)N1CCS[CH](CC1)c2sccc2; COC
    (=O)N1CCS[C@@H](CC1)c2sccc2    		 methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
    34459
    QJ2
    CHEMBL2414426
    ZINC000095921097    		 6 C17 H24 N4 InChI=1S/C17H24N4/c1-12-8
    -14(20-16(18)10-12)6-4-3-
    5-7-15-9-13(2)11-17(19)21
    -15/h8-11H,3-7H2,1-2H3,(H
    2,18,20)(H2,19,21);
    UWCJUMUVUHRQQV-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1; Cc1cc
    (nc(c1)N)CCCCCc2cc(cc(n2)N)C; n1c(N)cc(c
    c1CCCCCc2nc(N)cc(c2)C)C    		 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
    34460
    QJ4
    CHEMBL2414428
    ZINC000096282516    		 4 C19 H28 N4 InChI=1S/C19H28N4/c1-14-1
    0-16(22-18(20)12-14)8-6-4
    -3-5-7-9-17-11-15(2)13-19
    (21)23-17/h10-13H,3-9H2,1
    -2H3,(H2,20,22)(H2,21,23);
    FSVLONGGRYPEKX-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C; n1c
    (N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C; Cc1cc(
    N)nc(CCCCCCCc2cc(C)cc(N)n2)c1    		 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
    34461
    QJ5
    CHEMBL4872029    		 1 C22 H23 N3 O4 S InChI=1S/C22H23N3O4S/c1-2
    -4-15-7-11-19(12-8-15)30(
    28,29)24-17-5-3-6-18(13-1
    7)25-21(16-9-10-16)20(14-
    23-25)22(26)27/h3,5-8,11-
    14,16,24H,2,4,9-10H2,1H3,
    (H,26,27);
    ONYIKBUVBIUGDR-UHFFFAOYSA-N    		 CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(c
    n3)C(=O)O)C4CC4; CCCc1ccc(cc1)[S](=O)(=O
    )Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4    		 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
    34462
    QJ6    		 2 C18 H14 Cl2 N2 O2 InChI=1S/C18H14Cl2N2O2/c1
    -24-17(11-6-7-14(19)15(20
    )8-11)18(23)22-16-10-21-9
    -12-4-2-3-5-13(12)16/h2-1
    0,17H,1H3,(H,22,23)/t17-/
    m1/s1;
    HQIMBBKRSDUGNW-QGZVFWFLSA-N    		 CO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(C
    l)c3; COC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3
    c2cccc3; CO[C@@H](C(=O)Nc1cncc2ccccc12)c
    3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)C(OC)C(=O
    )Nc1cncc2ccccc21; CO[C@H](c1ccc(c(c1)Cl)
    Cl)C(=O)Nc2cncc3c2cccc3    		 (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide
    34463
    QJ7
    CHEMBL2414437
    ZINC000095921103    		 5 C21 H23 F N4 O InChI=1S/C21H23FN4O/c1-15
    -7-19(26-21(23)8-15)14-27
    -20-10-17(12-25-13-20)11-
    24-6-5-16-3-2-4-18(22)9-1
    6/h2-4,7-10,12-13,24H,5-6
    ,11,14H2,1H3,(H2,23,26);
    IGLNPZZNPBQOMM-UHFFFAOYSA-N    		 Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc
    3; Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(
    c3)F; Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c
    3)c2)c1    		 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
    34464
    QJ8
    CHEMBL3109186
    ZINC000095921101    		 5 C19 H27 N5 O2 InChI=1S/C19H27N5O2/c1-12
    -3-15(23-18(20)5-12)10-25
    -9-14-7-17(8-22-14)26-11-
    16-4-13(2)6-19(21)24-16/h
    3-6,14,17,22H,7-11H2,1-2H
    3,(H2,20,23)(H2,21,24)/t1
    4-,17+/m0/s1;
    NUKSCYDKRQJOFO-WMLDXEAASA-N    		 n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3
    )C; Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)O
    Cc3cc(cc(n3)N)C; Cc1cc(nc(c1)N)COCC2CC(C
    N2)OCc3cc(cc(n3)N)C; Cc1cc(N)nc(COC[CH]2
    C[CH](CN2)OCc3cc(C)cc(N)n3)c1; Cc1cc(N)n
    c(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)
    c1    		 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
    34465
    QJ9
    CHEMBL1738872
    ZINC000059062597    		 2 C26 H25 N5 O2 InChI=1S/C26H25N5O2/c1-2-
    30-21-10-4-5-11-22(21)31(
    26(30)32)19-9-7-15-29(17-
    19)25-27-14-13-20(28-25)2
    4-16-18-8-3-6-12-23(18)33
    -24/h3-6,8,10-14,16,19H,2
    ,7,9,15,17H2,1H3/t19-/m0/
    s1;
    NXTBLPPTZRPJCA-IBGZPJMESA-N    		 CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5c
    cccc5c4)c6ccccc16; CCN1c2ccccc2N(C1=O)[C
    @H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5; CCN
    1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccc
    cc5c4)c6ccccc16; O=C2N(c1ccccc1N2C6CCCN(
    c3nccc(n3)c5oc4ccccc4c5)C6)CC; CCN1c2ccc
    cc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc
    6o5    		 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
    34466
    QJA    		 1 C11 H13 N O S2 InChI=1S/C11H13NOS2/c1-9(
    13)12-5-4-11(15-8-6-12)10
    -3-2-7-14-10/h2-3,6-8,11H
    ,4-5H2,1H3/t11-/m0/s1;
    HQSICPPXMQFZST-NSHDSACASA-N    		 CC(=O)N1CC[C@H](SC=C1)c2cccs2; CC(=O)N1C
    C[CH](SC=C1)c2sccc2; CC(N1C=CSC(CC1)c2sc
    cc2)=O; CC(=O)N1CCC(SC=C1)c2cccs2; CC(=O
    )N1CC[C@H](SC=C1)c2sccc2    		 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
    34467
    QJB    		 14 C17 H23 N O6 S InChI=1S/C17H23NO6S/c1-9-
    14(21)15(22)16-17(23-9)24
    -11-4-3-10(7-12(11)25-16)
    8-13(20)18-5-2-6-19/h3-4,
    7,9,14-17,19,21-22H,2,5-6
    ,8H2,1H3,(H,18,20)/t9-,14
    +,15+,16-,17-/m0/s1;
    REDZBLYPLDKUEX-SSFHUKSJSA-N    		 C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2
    [CH](O)[CH]1O; CC1C(C(C2C(O1)Oc3ccc(cc3S
    2)CC(=O)NCCCO)O)O; C[C@@H]1O[C@H]2Oc3ccc
    (CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O;
    C[C@H]1[C@H]([C@H]([C@H]2[C@@H](O1)Oc3c
    cc(cc3S2)CC(=O)NCCCO)O)O    		 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide
    34468
    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
    34469
    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
    34470
    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
    34471
    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
    34472
    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
    34473
    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
    34474
    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
    34475
    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
    34476
    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
    34477
    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
    34478
    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
    34479
    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
    34480
    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
    34481
    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
    34482
    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
    34483
    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
    34484
    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
    34485
    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
    34486
    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
    34487
    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
    34488
    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
    34489
    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
    34490
    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
    34491
    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
    34492
    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
    34493
    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
    34494
    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
    34495
    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
    34496
    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
    34497
    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
    34498
    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
    34499
    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
    34500
    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
    34501
    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
    34502
    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
    34503
    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
    34504
    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
    34505
    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
    34506
    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
    34507
    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
    34508
    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
    34509
    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
    34510
    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
    34511
    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
    34512
    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
    34513
    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
    34514
    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
    34515
    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
    34516
    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
    34517
    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)
    34518
    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
    34519
    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
    34520
    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
    34521
    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
    34522
    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
    34523
    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
    34524
    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
    34525
    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
    34526
    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
    34527
    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
    34528
    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
    34529
    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
    34530
    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
    34531
    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
    34532
    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
    34533
    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
    34534
    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
    34535
    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
    34536
    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
    34537
    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
    34538
    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
    34539
    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
    34540
    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)
    34541
    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
    34542
    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
    34543
    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
    34544
    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
    34545
    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
    34546
    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
    34547
    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
    34548
    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
    34549
    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
    34550
    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
    34551
    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
    34552
    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
    34553
    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
    34554
    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
    34555
    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
    34556
    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
    34557
    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
    34558
    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
    34559
    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
    34560
    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
    34561
    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
    34562
    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
    34563
    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
    34564
    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
    34565
    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
    34566
    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
    34567
    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
    34568
    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
    34569
    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
    34570
    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
    34571
    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
    34572
    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
    34573
    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
    34574
    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
    34575
    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
    34576
    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
    34577
    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
    34578
    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
    34579
    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
    34580
    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
    34581
    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
    34582
    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
    34583
    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
    34584
    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
    34585
    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
    34586
    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
    34587
    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
    34588
    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
    34589
    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
    34590
    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
    34591
    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
    34592
    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
    34593
    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
    34594
    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]
    34595
    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)
    34596
    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
    34597
    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
    34598
    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
    34599
    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
    34600
    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
    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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