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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".
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    # ID Count Chemical
    formula
    InChI;
    InChIKey
    SMILES Ligand
    Name
    10401
    8G7
    2 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c1-12
    (2)10-13-11-19(3,7-9-22)2
    4-16-14-6-5-8-20-17(14)21
    (4)18(23)15(13)16/h5-6,8,
    10,13,22H,7,9,11H2,1-4H3/
    t13-,19+/m1/s1;
    VYFXCJIONADTCE-YJYMSZOUSA-N
    CN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)
    C)c3cccnc13; CC(=CC1CC(OC2=C1C(=O)N(c3c2
    cccn3)C)(C)CCO)C; CC(=C[C@@H]1C[C@](OC2=
    C1C(=O)N(c3c2cccn3)C)(C)CCO)C; CN1C(=O)C
    2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13
    (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
    10402
    8G8
    ZINC000004243259
    1 C6 H5 Cl N4 InChI=1S/C6H5ClN4/c1-11-3
    -9-4-2-8-6(7)10-5(4)11/h2
    -3H,1H3;
    AMVDDOZWEOPXRR-UHFFFAOYSA-N
    Cn1cnc2cnc(Cl)nc12; Cn1cnc2c1nc(nc2)Cl 2-chloranyl-9-methyl-purine
    10403
    8G9
    2 C26 H45 N5 O5 InChI=1S/C26H45N5O5/c1-24
    (2,3)19(29-23(36)30-25(4,
    5)6)22(35)31-12-16-17(26(
    16,7)8)18(31)21(34)28-15(
    13-32)11-14-9-10-27-20(14
    )33/h14-19,32H,9-13H2,1-8
    H3,(H,27,33)(H,28,34)(H2,
    29,30,36)/t14-,15-,16-,17
    -,18-,19+/m0/s1;
    BKEPDWNBCUBDEN-KOUJMVCDSA-N
    CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(
    C)(C)C)C(=O)NC(CC3CCNC3=O)CO)C; CC1([C@@
    H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)
    NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCN
    C3=O)CO)C; CC(C)(C)NC(=O)N[CH](C(=O)N1C[
    CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC3=
    O)C2(C)C)C(C)(C)C; CC(C)(C)NC(=O)N[C@H](
    C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C
    O)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C; CC1(C
    )C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C
    (NC(=O)NC(C)(C)C)C(C)(C)C
    (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10404
    8GA
    1 C6 H12 O4 Se InChI=1S/C6H12O4Se/c1-11-
    2-3-4(7)5(8)6(9)10-3/h3-9
    H,2H2,1H3/t3-,4-,5-,6+/m1
    /s1;
    UFNQFLPLDXICBS-KAZBKCHUSA-N
    C[Se]C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O;
    C[Se]C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O;
    C[Se]CC1OC(O)C(O)C1O; C[Se]CC1C(C(C(O1)O
    )O)O; C[Se]C[CH]1O[CH](O)[CH](O)[CH]1O
    5-Se-methyl-5-seleno-alpha-D-ribofuranose;
    5-Se-methyl-5-seleno-alpha-D-ribose;
    5-Se-methyl-5-seleno-D-ribose;
    5-Se-methyl-5-seleno-ribose
    10405
    8GB
    ZINC000003267981
    1 C9 H8 Cl2 O2 InChI=1S/C9H8Cl2O2/c1-5(1
    2)8-3-7(11)2-6(4-10)9(8)1
    3/h2-3,13H,4H2,1H3;
    WWNJCGKNKZXVIS-UHFFFAOYSA-N
    CC(=O)c1cc(cc(c1O)CCl)Cl; CC(=O)c1cc(Cl)
    cc(CCl)c1O
    1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone
    10406
    8GC
    CHEMBL71733
    DB11710
    ZINC000000155368
    4 C7 H9 N2 O InChI=1S/C7H8N2O/c1-9-4-2
    -3-6(5-9)7(8)10/h2-5H,1H3
    ,(H-,8,10)/p+1;
    LDHMAVIPBRSVRG-UHFFFAOYSA-O
    C[n+]1cccc(c1)C(N)=O; C[n+]1cccc(c1)C(=O
    )N; C(N)(=O)c1ccc[n+](C)c1
    3-carbamoyl-1-methylpyridin-1-ium;
    1-methylnicotinamide
    10407
    8GD
    ZINC000058638349
    6 C10 H15 N5 O11 P2 InChI=1S/C10H15N5O11P2/c1
    1-9-13-7-6(8(17)14-9)12-1
    0(18)15(7)5-1-3(16)4(25-5
    )2-24-28(22,23)26-27(19,2
    0)21/h3-5,16H,1-2H2,(H,12
    ,18)(H,22,23)(H2,19,20,21
    )(H3,11,13,14,17)/t3-,4+,
    5+/m0/s1;
    LJMLTZSNWOCYNQ-VPENINKCSA-N
    C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3
    )N)NC2=O)CO[P@](=O)(O)OP(=O)(O)O)O; NC1=
    NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P
    ](O)(=O)O[P](O)(O)=O)O3)C(=O)N1; NC1=NC2
    =C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O
    )O[P](O)(O)=O)O3)C(=O)N1; C1C(C(OC1N2C3=
    C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O
    )O)O
    2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate);
    8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate
    10408
    8GE
    CHEMBL3764340
    ZINC000653713005
    1 C14 H12 N2 O2 S InChI=1S/C14H12N2O2S/c15-
    19(17,18)12-7-5-10(6-8-12
    )14-9-11-3-1-2-4-13(11)16
    -14/h1-9,16H,(H2,15,17,18
    );
    FQMXYEJYLSYDSS-UHFFFAOYSA-N
    c1ccc2c(c1)cc([nH]2)c3ccc(cc3)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2
    4-(1~{H}-indol-2-yl)benzenesulfonamide
    10409
    8GF
    CHEMBL4579021
    ZINC000000333686
    1 C5 H7 N3 InChI=1S/C5H7N3/c1-4-7-3-
    2-5(6)8-4/h2-3H,1H3,(H2,6
    ,7,8);
    GKVDLTTVBNOGNJ-UHFFFAOYSA-N
    Cc1nccc(N)n1; Cc1nccc(n1)N 2-methylpyrimidin-4-amine;
    2-methyl-4-aminopyrimidine
    10410
    8GG
    1 C6 H12 O4 Se InChI=1S/C6H12O4Se/c1-11-
    2-3-4(7)5(8)6(9)10-3/h3-9
    H,2H2,1H3/t3-,4-,5-,6-/m1
    /s1;
    UFNQFLPLDXICBS-KVTDHHQDSA-N
    C[Se]C[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O
    ; O1C(C[Se]C)C(C(C1O)O)O; C[Se]CC1C(C(C(
    O1)O)O)O; C[Se]C[CH]1O[CH](O)[CH](O)[CH]
    1O; C[Se]C[C@H]1O[C@@H](O)[C@H](O)[C@@H]
    1O
    5-Se-methyl-5-seleno-beta-D-ribofuranose;
    5-Se-methyl-5-seleno-beta-D-ribose;
    5-Se-methyl-5-seleno-D-ribose;
    5-Se-methyl-5-seleno-ribose
    10411
    8GH
    CHEMBL3763884
    ZINC000653689012
    1 C16 H15 N3 O2 S InChI=1S/C16H15N3O2S/c17-
    22(20,21)16-8-6-15(7-9-16
    )14-4-2-13(3-5-14)12-19-1
    1-1-10-18-19/h1-11H,12H2,
    (H2,17,20,21);
    ISHVKZQPCLEIEP-UHFFFAOYSA-N
    N[S](=O)(=O)c1ccc(cc1)c2ccc(Cn3cccn3)cc2
    ; c1cnn(c1)Cc2ccc(cc2)c3ccc(cc3)S(=O)(=O
    )N
    4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
    10412
    8GI
    CHEMBL3183703
    ZINC000034025113
    10 C20 H24 N2 O5 S InChI=1S/C20H24N2O5S/c1-2
    0(2,24)14-10-17(27-11-14)
    28(25,26)22-19(23)21-18-1
    5-7-3-5-12(15)9-13-6-4-8-
    16(13)18/h9-11,24H,3-8H2,
    1-2H3,(H2,21,22,23);
    HUUSXLKCTQDPGL-UHFFFAOYSA-N
    CC(C)(c1cc(oc1)S(=O)(=O)NC(=O)Nc2c3c(cc4
    c2CCC4)CCC3)O; CC(C)(O)c1coc(c1)[S](=O)(
    =O)NC(=O)Nc2c3CCCc3cc4CCCc24
    1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
    10413
    8GJ
    CHEMBL2023402
    ZINC000072315409
    2 C18 H21 F N2 O6 S InChI=1S/C18H21FN2O6S/c1-
    18(17(23)20-24,28(3,25)26
    )7-9-21-8-6-12(10-16(21)2
    2)14-5-4-13(27-2)11-15(14
    )19/h4-6,8,10-11,24H,7,9H
    2,1-3H3,(H,20,23)/t18-/m1
    /s1;
    DNVUWHWBCMGQLU-GOSISDBHSA-N
    C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(
    =O)NO)S(=O)(=O)C; C2(c1ccc(cc1F)OC)=CC(N
    (C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O; COc1
    ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)
    [S](C)(=O)=O)C=C2; CC(CCN1C=CC(=CC1=O)c2
    ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C; COc1ccc
    (c(F)c1)C2=CC(=O)N(CC[C](C)(C(=O)NO)[S](
    C)(=O)=O)C=C2
    (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    10414
    8GK
    CHEMBL115468
    ZINC000004706544
    7 C11 H9 N O2 InChI=1S/C11H9NO2/c13-11(
    12-14)10-7-3-5-8-4-1-2-6-
    9(8)10/h1-7,14H,(H,12,13);
    JRZGPWOEHDOVMC-UHFFFAOYSA-N
    ONC(=O)c1cccc2ccccc12; c1ccc2c(c1)cccc2C
    (=O)NO
    ~{N}-oxidanylnaphthalene-1-carboxamide
    10415
    8GL
    7 C5 H9 N O5 InChI=1S/C5H9NO5/c6-5(11,
    4(9)10)2-1-3(7)8/h11H,1-2
    ,6H2,(H,7,8)(H,9,10)/t5-/
    m0/s1;
    GXSDWXSYZHGBBO-YFKPBYRVSA-N
    N[C](O)(CCC(O)=O)C(O)=O; N[C@](O)(CCC(O)
    =O)C(O)=O; C(CC(C(=O)O)(N)O)C(=O)O; C(C[
    C@](C(=O)O)(N)O)C(=O)O
    (2S)-2-azanyl-2-oxidanyl-pentanedioic acid
    10416
    8GM
    ZINC000013548131
    2 C10 H14 N5 O9 P InChI=1S/C10H14N5O9P/c11-
    9-13-6-3(7(18)14-9)12-10(
    19)15(6)8-5(17)4(16)2(24-
    8)1-23-25(20,21)22/h2,4-5
    ,8,16-17H,1H2,(H,12,19)(H
    2,20,21,22)(H3,11,13,14,1
    8)/t2-,4-,5-,8-/m1/s1;
    MDSQIQSLWQTQDK-UMMCILCDSA-N
    NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]3O)C(=O)N1; NC1=NC2=
    C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]3O)C(=O)N1; C(C1C(C(C(O1)N2C3=C(C(
    =O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)O; C([C@@
    H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(
    =N3)N)NC2=O)O)O)OP(=O)(O)O
    [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    8-oxoguanosine-5'-phosphate
    10417
    8GN
    1 C24 H29 N9 O InChI=1S/C24H29N9O/c1-15(
    34)27-20-10-18(6-7-21(20)
    32-9-8-19(14-32)31(2)3)28
    -22-11-23(29-17-4-5-17)33
    -24(30-22)16(12-25)13-26-
    33/h6-7,10-11,13,17,19,29
    H,4-5,8-9,14H2,1-3H3,(H,2
    7,34)(H,28,30)/t19-/m1/s1;
    PAKOVKWPBKKYGI-LJQANCHMSA-N
    CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5
    ncc(C#N)c5n3)cc2NC(C)=O; CC(=O)Nc1cc(ccc
    1N2CC[C@H](C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C
    #N)NC5CC5; CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(
    NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O; CC(=O)
    Nc1cc(ccc1N2CCC(C2)N(C)C)Nc3cc(n4c(n3)c(
    cn4)C#N)NC5CC5
    ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
    10418
    8GO
    CHEMBL5171560
    2 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-6-
    23-19-16(8-7-14(4)22-19)1
    8-17(20(23)25)15(11-13(2)
    3)12-21(5,26-18)9-10-24/h
    7-8,11,15,24H,6,9-10,12H2
    ,1-5H3/t15-,21+/m1/s1;
    IOKJCBWLGAJZFW-VFNWGFHPSA-N
    CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](
    O3)(C)CCO)C=C(C)C; CCN1c2c(ccc(n2)C)C3=C
    (C1=O)C(CC(O3)(C)CCO)C=C(C)C; CCN1C(=O)C
    2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc
    13; CCN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C
    =C(C)C)c3ccc(C)nc13
    (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
    10419
    8GP
    CHEMBL1230626
    ZINC000016052004
    1 C11 H18 N2 O7 InChI=1S/C11H18N2O7/c14-3
    -5-6(15)7(16)8(17)11(20-5
    )13-10(19)9(18)12-4-1-2-4
    /h4-8,11,14-17H,1-3H2,(H,
    12,18)(H,13,19)/t5-,6-,7+
    ,8-,11-/m1/s1;
    ZDEMZENRHYGLSV-NEBGFLKFSA-N
    OC[CH]1O[CH](NC(=O)C(=O)NC2CC2)[CH](O)[C
    H](O)[CH]1O; OC[C@H]1O[C@@H](NC(=O)C(=O)
    NC2CC2)[C@H](O)[C@@H](O)[C@@H]1O; C1CC1N
    C(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@
    H](O2)CO)O)O)O; C1CC1NC(=O)C(=O)NC2C(C(C
    (C(O2)CO)O)O)O; O=C(NC1OC(C(O)C(O)C1O)CO
    )C(=O)NC2CC2
    N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine;
    N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE;
    N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucosylamine;
    N-[(cyclopropylamino)(oxo)acetyl]-D-glucosylamine;
    N-[(cyclopropylamino)(oxo)acetyl]-glucosylamine
    10420
    8GQ
    CHEMBL4094351
    3 C25 H25 N7 O4 InChI=1S/C25H25N7O4/c26-1
    1-16-12-27-32-22-10-21(29
    -25(16)32)31-13-19(9-18(3
    1)14-33)35-5-1-2-6-36-20-
    8-17(28-22)7-15-3-4-23(34
    )30-24(15)20/h1-2,7-8,10,
    12,18-19,28,33H,3-6,9,13-
    14H2,(H,30,34)/b2-1+/t18-
    ,19-/m0/s1;
    SABLEOBBNNRHAD-WNJMFGOSSA-N
    OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O
    )Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3; c1c2
    cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N
    (C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO; OC[CH]1
    C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CC
    O2)c4)n6ncc(C#N)c6n3; c1c2cc(c3c1CCC(=O)
    N3)OCC=CCOC4CC(N(C4)c5cc(n6c(n5)c(cn6)C#
    N)N2)CO
    pyrazolo-pyrimidine macrocycle
    10421
    8GR
    CHEMBL2147763
    ZINC000095561662
    1 C23 H23 N3 O3 InChI=1S/C23H23N3O3/c1-28
    -20-7-6-17-22(27)21(12-15
    -13-25-19-5-3-2-4-16(15)1
    9)29-23(17)18(20)14-26-10
    -8-24-9-11-26/h2-7,12-13,
    24-25H,8-11,14H2,1H3/b21-
    12-;
    ZSHOEUJOJHPBFX-MTJSOVHGSA-N
    COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c
    5ccccc45; COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c
    [nH]c5c4cccc5)C2=O; COc1ccc2C(=O)\C(Oc2c
    1CN3CCNCC3)=C\c4c[nH]c5ccccc45; COc1ccc2
    c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4cccc5)/C
    2=O
    (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
    10422
    8GS
    CHEMBL3952214
    2 C18 H17 N5 O InChI=1S/C18H17N5O/c1-12(
    2)23-11-19-21-17(23)15-8-
    5-9-16(20-15)22-10-13-6-3
    -4-7-14(13)18(22)24/h3-9,
    11-12H,10H2,1-2H3;
    NDBJFFCSTXBTFV-UHFFFAOYSA-N
    c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)
    C(C)C; CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4
    C3=O
    2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    10423
    8GT
    CHEMBL1230627
    ZINC000058650735
    44 C10 H16 N5 O15 P3 InChI=1S/C10H16N5O15P3/c1
    1-9-13-6-3(7(18)14-9)12-1
    0(19)15(6)8-5(17)4(16)2(2
    8-8)1-27-32(23,24)30-33(2
    5,26)29-31(20,21)22/h2,4-
    5,8,16-17H,1H2,(H,12,19)(
    H,23,24)(H,25,26)(H2,20,2
    1,22)(H3,11,13,14,18)/t2-
    ,4-,5-,8-/m1/s1;
    JCHLKIQZUXYLPW-UMMCILCDSA-N
    C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)
    O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O; C([C@@
    H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(
    =N3)N)NC2=O)O)O)O[P@@](=O)(O)O[P@@](=O)(
    O)OP(=O)(O)O; NC1=NC2=C(NC(=O)N2[C@@H]3O
    [C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O)C(=O)N1; NC1=NC2=C(
    NC(=O)N2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1; O=
    P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N
    C1=C2N=C(N)NC1=O)C(O)C3O
    8-OXO-GUANOSINE-5'-TRIPHOSPHATE
    10424
    8GU
    CHEMBL2147770
    ZINC000095562411
    1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-28
    -18-5-4-15-21(27)19(11-14
    -12-25-17-3-2-6-24-20(14)
    17)29-22(15)16(18)13-26-9
    -7-23-8-10-26/h2-6,11-12,
    23,25H,7-10,13H2,1H3/b19-
    11-;
    SNFXRDPAATZIPK-ODLFYWEKSA-N
    COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4
    nccc5)/C2=O; COc1ccc2C(=O)C(Oc2c1CN3CCNC
    C3)=Cc4c[nH]c5cccnc45; COc1ccc2C(=O)/C(O
    c2c1CN3CCNCC3)=C/c4c[nH]c5cccnc45; COc1c
    cc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4nccc5)C
    2=O
    (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
    10425
    8GV
    CHEMBL3946139
    2 C24 H28 N6 O3 InChI=1S/C24H28N6O3/c1-16
    (2)30-15-25-27-23(30)21-5
    -4-6-22(26-21)29-12-17-7-
    8-18(11-20(17)24(29)31)33
    -14-19-13-28(3)9-10-32-19
    /h4-8,11,15-16,19H,9-10,1
    2-14H2,1-3H3/t19-/m0/s1;
    NRGCVZHEQBOONX-IBGZPJMESA-N
    CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5
    CN(C)CCO5)cc4C3=O; CC(C)n1cnnc1c2cccc(n2
    )N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O; CC(C
    )n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5C
    N(CCO5)C; CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc
    (cc4C3=O)OC[C@@H]5CN(CCO5)C; n1cn(c(n1)c
    2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=
    O)C(C)C
    6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    10426
    8GW
    1 C31 H52 N6 O6 InChI=1S/C31H52N6O6/c1-29
    (2,3)23(35-28(43)36-30(4,
    5)6)27(42)37-15-18-20(31(
    18,7)8)21(37)25(40)34-19(
    13-17-11-12-32-24(17)39)2
    2(38)26(41)33-14-16-9-10-
    16/h16-23,38H,9-15H2,1-8H
    3,(H,32,39)(H,33,41)(H,34
    ,40)(H2,35,36,43)/t17-,18
    -,19-,20-,21-,22+,23+/m0/
    s1;
    RTEPKJZIQYUGOI-BLTUZGSGSA-N
    CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)[C@H](C(=O)NCC4CC4)O)C; CC1
    (C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(
    C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NCC4CC4)O)
    C; CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]
    ([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(
    =O)NCC4CC4)C2(C)C)C(C)(C)C; CC(C)(C)NC(=
    O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O
    )N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)N
    CC4CC4)C2(C)C)C(C)(C)C; CC1(C)C2C(C(=O)N
    C(CC3CCNC3=O)C(O)C(=O)NCC3CC3)N(CC21)C(=
    O)C(NC(=O)NC(C)(C)C)C(C)(C)C
    (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10427
    8GX
    CHEMBL2147768
    ZINC000095562062
    1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-28
    -19-3-2-16-21(27)20(10-14
    -11-25-18-12-24-5-4-15(14
    )18)29-22(16)17(19)13-26-
    8-6-23-7-9-26/h2-5,10-12,
    23,25H,6-9,13H2,1H3/b20-1
    0-;
    GZVLKFFYCJUAPT-JMIUGGIZSA-N
    COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c
    5cnccc45; COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3
    )=C\c4c[nH]c5cnccc45; COc1ccc2c(c1CN3CCN
    CC3)OC(=Cc4c[nH]c5c4ccnc5)C2=O; COc1ccc2
    c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4ccnc5)/C
    2=O
    (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
    10428
    8GY
    CHEMBL3954836
    2 C21 H23 N5 O3 InChI=1S/C21H23N5O3/c1-13
    (2)29-16-8-7-15-10-25(21(
    28)17(15)9-16)19-6-4-5-18
    (23-19)20-24-22-12-26(20)
    14(3)11-27/h4-9,12-14,27H
    ,10-11H2,1-3H3/t14-/m1/s1;
    ATENFOTVOKHAOY-CQSZACIVSA-N
    CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4n
    ncn4C(C)CO; CC(C)Oc1ccc2CN(C(=O)c2c1)c3c
    ccc(n3)c4nncn4[C@H](C)CO; CC(C)Oc1ccc2CN
    (C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO; C
    [C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3
    =O)OC(C)C; c1(OC(C)C)ccc4c(c1)C(N(c3cccc
    (c2n(cnn2)C(CO)C)n3)C4)=O
    2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
    10429
    8GZ
    ZINC000000391905
    2 C5 H11 N O InChI=1S/C5H11NO/c7-4-5-2
    -1-3-6-5/h5-7H,1-4H2/t5-/
    m1/s1;
    HVVNJUAVDAZWCB-RXMQYKEDSA-N
    OC[C@H]1CCCN1; C1CC(NC1)CO; C1C[C@@H](NC
    1)CO; OC[CH]1CCCN1
    D-Prolinol;
    [(2~{R})-pyrrolidin-2-yl]methanol;
    [(2R)-pyrrolidin-2-yl]methanol;
    (pyrrolidin-2-yl)methanol;
    (2R)-pyrrolidin-2-ylmethanol
    10430
    8H0
    1 C23 H26 N6 O InChI=1S/C23H26N6O/c1-2-3
    -15-10-17-13-25-23(27-18-
    5-4-16-14-26-29-20(16)12-
    18)28-22(17)21(11-15)30-1
    9-6-8-24-9-7-19/h4-5,10-1
    4,19,24H,2-3,6-9H2,1H3,(H
    ,26,29)(H,25,27,28);
    FBHTUGHTOZWUFL-UHFFFAOYSA-N
    CCCc1cc2cnc(nc2c(c1)OC3CCNCC3)Nc4ccc5cn[
    nH]c5c4; CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5c
    n[nH]c5c4)ncc3c1
    N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
    10431
    8H1
    CHEMBL1097602
    ZINC000044674961
    1 C28 H27 N5 O3 InChI=1S/C28H27N5O3/c1-34
    -26-11-22-21-10-24(33-28(
    30)23(21)15-32-25(22)12-2
    7(26)35-2)18-9-20(14-31-1
    3-18)36-16-19(29)8-17-6-4
    -3-5-7-17/h3-7,9-15,19H,8
    ,16,29H2,1-2H3,(H2,30,33)
    /t19-/m0/s1;
    XNXUJUXYVTYIGP-IBGZPJMESA-N
    COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C
    H](N)Cc5ccccc5)c4; n2c1cc(OC)c(OC)cc1c5c
    (c2)c(nc(c4cc(OCC(N)Cc3ccccc3)cnc4)c5)N;
    COc1cc2c3cc(nc(c3cnc2cc1OC)N)c4cc(cnc4)
    OCC(Cc5ccccc5)N; COc1cc2c3cc(nc(c3cnc2cc
    1OC)N)c4cc(cnc4)OC[C@H](Cc5ccccc5)N; COc
    1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C@@H
    ](N)Cc5ccccc5)c4
    2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
    10432
    8H2
    0 ? InChI=1S/C10H14N5O5PSe/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(20-6)2
    -19-21(18)22/h3-6,16,18,2
    2H,1-2H2,(H3,11,13,14,17)
    /t4-,5+,6+,21-/m0/s1;
    VRWXFLMARXKZIY-LPPWAWCDSA-N
    NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)[SeH])O3; c1nc2c(n1C3CC(C(O3)COP(
    O)[SeH])O)N=C(NC2=O)N; c1nc2c(n1[C@H]3C[
    C@@H]([C@H](O3)CO[P@](O)[SeH])O)N=C(NC2=
    O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O
    )[C@@H](CO[P@](O)[SeH])O3
    [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
    10433
    8H3
    1 C31 H54 N6 O6 InChI=1S/C31H54N6O6/c1-10
    -11-13-32-26(41)22(38)19(
    15-17-12-14-33-24(17)39)3
    4-25(40)21-20-18(31(20,8)
    9)16-37(21)27(42)23(29(2,
    3)4)35-28(43)36-30(5,6)7/
    h17-23,38H,10-16H2,1-9H3,
    (H,32,41)(H,33,39)(H,34,4
    0)(H2,35,36,43)/t17-,18-,
    19-,20-,21-,22+,23+/m0/s1;
    CYAFTCDKLGXDCI-BLTUZGSGSA-N
    CCCCNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)N
    C(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O
    )[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)O; CCCCN
    C(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH
    ]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C
    )C(C)(C)C)C3(C)C; CCCCNC(=O)[C@H](O)[C@H
    ](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C
    @H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(
    C)C)C3(C)C; CCCCNC(=O)C(C(CC1CCNC1=O)NC(
    =O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O
    )NC(C)(C)C)O; CC1(C)C2C(C(=O)NC(CC3CCNC3
    =O)C(O)C(=O)NCCCC)N(CC21)C(=O)C(NC(=O)NC
    (C)(C)C)C(C)(C)C
    (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10434
    8H4
    CHEMBL17551
    ZINC000000152290
    0 C7 H7 N3 InChI=1S/C7H7N3/c8-6-1-2-
    7-5(3-6)4-9-10-7/h1-4H,8H
    2,(H,9,10);
    XBTOSRUBOXQWBO-UHFFFAOYSA-N
    c1cc2c(cc1N)cn[nH]2; Nc1ccc2[nH]ncc2c1 1~{H}-indazol-5-amine
    10435
    8H5
    CHEMBL551369
    ZINC000085564414
    4 C27 H33 N3 O7 InChI=1S/C27H33N3O7/c1-14
    (2)11-20-29-18-12-15(35-5
    )8-9-16(18)21-22(29)19(13
    -26(3,4)37-36-20)30-24(32
    )17-7-6-10-28(17)25(33)27
    (30,34)23(21)31/h8-9,11-1
    2,17,19-20,23,31,34H,6-7,
    10,13H2,1-5H3/t17-,19-,20
    +,23-,27+/m0/s1;
    LRXYHMMJJCTUMY-GWXUGYLUSA-N
    COc1ccc2c(c1)n3[CH](OOC(C)(C)C[CH]4N5C(=
    O)[CH]6CCCN6C(=O)[C]5(O)[CH](O)c2c34)C=C
    (C)C; COc1ccc2c(c1)n3[C@H](OOC(C)(C)C[C@
    @H]4N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@@
    H](O)c2c34)C=C(C)C; CC(=CC1n2c3cc(ccc3c4
    c2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4
    O)O)OC)C; CC(=C[C@@H]1n2c3cc(ccc3c4c2[C@
    H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[
    C@@]5([C@H]4O)O)OC)C
    Verruculogen
    10436
    8H6
    4 C17 H30 N2 O6 S InChI=1S/C17H30N2O6S/c1-5
    -12(21)11(2)16(25)26-9-8-
    18-13(22)6-7-19-15(24)14(
    23)17(3,4)10-20/h11,14,20
    ,23H,5-10H2,1-4H3,(H,18,2
    2)(H,19,24)/t11-,14+/m1/s
    1;
    JDSOHAIZYDPIDP-RISCZKNCSA-N
    CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO; CCC(=O)[C@@H](C)C(=O)SC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O; CCC(=
    O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)
    O; CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO
    S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate
    10437
    8H7
    7 C34 H29 N3 O6 InChI=1S/C34H29N3O6/c1-20
    -26(24-10-4-3-5-11-24)12-
    7-13-29(20)37-32(39)27-15
    -25(18-36-31(21(2)38)34(4
    1)42)30(16-28(27)33(37)40
    )43-19-23-9-6-8-22(14-23)
    17-35/h3-16,21,31,36,38H,
    18-19H2,1-2H3,(H,41,42)/t
    21-,31-/m0/s1;
    KFUYSOVWQASPQA-BGOLNKOXSA-N
    C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc
    3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O;
    Cc1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4ccc
    c(c4)C#N)CNC(C(C)O)C(=O)O)c5ccccc5; C[C@
    H](O)[C@H](NCc1cc2C(=O)N(C(=O)c2cc1OCc3c
    ccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O; C
    c1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4cccc(
    c4)C#N)CN[C@@H]([C@H](C)O)C(=O)O)c5ccccc
    5
    (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
    10438
    8H8
    ZINC000000161696
    13 C7 H4 F N O InChI=1S/C7H4FNO/c8-7-3-6
    (10)2-1-5(7)4-9/h1-3,10H;
    REIVHYDACHXPNH-UHFFFAOYSA-N
    c1cc(c(cc1O)F)C#N; Oc1ccc(C#N)c(F)c1; Fc
    1c(C#N)ccc(O)c1
    2-fluoro-4-hydroxybenzonitrile
    10439
    8H9
    1 C33 H58 N6 O6 InChI=1S/C33H58N6O6/c1-10
    -11-12-13-15-34-28(43)24(
    40)21(17-19-14-16-35-26(1
    9)41)36-27(42)23-22-20(33
    (22,8)9)18-39(23)29(44)25
    (31(2,3)4)37-30(45)38-32(
    5,6)7/h19-25,40H,10-18H2,
    1-9H3,(H,34,43)(H,35,41)(
    H,36,42)(H2,37,38,45)/t19
    -,20-,21-,22-,23-,24+,25+
    /m0/s1;
    NSGOBCXXBBPKSX-FQCPSNFCSA-N
    CCCCCCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@
    H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C; CCCC
    CCNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)
    [CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(
    C)C)C(C)(C)C)C3(C)C; CCCCCCNC(=O)[C@@H](
    [C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H
    ]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)N
    C(=O)NC(C)(C)C)O; CC1(C)C2C(C(=O)NC(CC3C
    CNC3=O)C(O)C(=O)NCCCCCC)N(CC21)C(=O)C(NC
    (=O)NC(C)(C)C)C(C)(C)C; CCCCCCNC(=O)C(C(
    CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(
    C(C)(C)C)NC(=O)NC(C)(C)C)O
    (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10440
    8HA
    1 C21 H23 Br N4 O3 InChI=1S/C21H23BrN4O3/c1-
    13-6-7-14(12-18(13)29-2)2
    3-20(27)25-10-8-15(9-11-2
    5)26-17-5-3-4-16(22)19(17
    )24-21(26)28/h3-7,12,15H,
    8-11H2,1-2H3,(H,23,27)(H,
    24,28);
    JGPXNMHYCZPDRK-UHFFFAOYSA-N
    Cc1ccc(cc1OC)NC(=O)N2CCC(CC2)N3c4cccc(c4
    NC3=O)Br; COc1cc(NC(=O)N2CCC(CC2)N3C(=O)
    Nc4c(Br)cccc34)ccc1C
    4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide
    10441
    8HB
    6 C24 H40 N7 O18 P3 S InChI=1S/C24H40N7O18P3S/c
    1-12(23(36)37)53-7-6-26-1
    4(32)4-5-27-21(35)18(34)2
    4(2,3)9-46-52(43,44)49-51
    (41,42)45-8-13-17(48-50(3
    8,39)40)16(33)22(47-13)31
    -11-30-15-19(25)28-10-29-
    20(15)31/h10-13,16-18,22,
    33-34H,4-9H2,1-3H3,(H,26,
    32)(H,27,35)(H,36,37)(H,4
    1,42)(H,43,44)(H2,25,28,2
    9)(H2,38,39,40)/t12-,13+,
    16+,17+,18-,22+/m0/s1;
    ULCSPOREAVNZTJ-IBNUZSNCSA-N
    C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=
    O; C[C@@H](C(=O)O)SCCNC(=O)CCNC(=O)[C@@H
    ](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)O; C[C@H](SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)C(O)=O; CC(C(=O)O)SCCNC(=O)C
    CNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
    (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid
    10442
    8HC
    CHEMBL1368601
    ZINC000000066137
    2 C10 H7 N O3 InChI=1S/C10H7NO3/c12-8-3
    -1-2-6-4-5-7(10(13)14)11-
    9(6)8/h1-5,12H,(H,13,14);
    UHBIKXOBLZWFKM-UHFFFAOYSA-N
    O=C(O)c1nc2c(O)cccc2cc1; OC(=O)c1ccc2ccc
    c(O)c2n1; c1cc2ccc(nc2c(c1)O)C(=O)O
    8-hydroxyquinoline-2-carboxylic acid
    10443
    8HD
    CHEMBL3627877
    ZINC000198035775
    2 C35 H42 N4 O7 S InChI=1S/C35H42N4O7S/c1-2
    4(2)19-39(47(44,45)30-15-
    13-27(22-40)14-16-30)20-3
    2(41)31(17-26-9-6-5-7-10-
    26)37-34(42)28-11-8-12-29
    (18-28)35(43)38(4)21-33-3
    6-25(3)23-46-33/h5-16,18,
    23-24,31-32,40-41H,17,19-
    22H2,1-4H3,(H,37,42)/t31-
    ,32+/m0/s1;
    PQWSVCGBIGOYSI-AJQTZOPKSA-N
    c4(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1ccc
    c(c1)C(=O)N(C)Cc2nc(co2)C)Cc3ccccc3)=O)c
    c4)CO; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC
    (=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)[S](=
    O)(=O)c4ccc(CO)cc4; Cc1coc(n1)CN(C)C(=O)
    c2cccc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](
    CN(CC(C)C)S(=O)(=O)c4ccc(cc4)CO)O; CC(C)
    CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc
    c(c2)C(=O)N(C)Cc3occ(C)n3)[S](=O)(=O)c4c
    cc(CO)cc4; Cc1coc(n1)CN(C)C(=O)c2cccc(c2
    )C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)
    c4ccc(cc4)CO)O
    N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
    10444
    8HE
    CHEMBL3763508
    ZINC000653807539
    2 C13 H10 N2 O2 S InChI=1S/C13H10N2O2S/c14-
    9-10-1-3-11(4-2-10)12-5-7
    -13(8-6-12)18(15,16)17/h1
    -8H,(H2,15,16,17);
    LPESBVCEXRGQGA-UHFFFAOYSA-N
    c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N; N[S](
    =O)(=O)c1ccc(cc1)c2ccc(cc2)C#N
    4-(4-cyanophenyl)benzenesulfonamide
    10445
    8HF
    1 C28 H32 Cl N3 O4 InChI=1S/C28H32ClN3O4/c1-
    5-14-36-27(34)32-13-12-31
    (17-18(32)2)26(33)20-8-11
    -22-23(29)16-24(30-25(22)
    15-20)19-6-9-21(10-7-19)2
    8(3,4)35/h6-11,15-16,18,3
    5H,5,12-14,17H2,1-4H3/t18
    -/m1/s1;
    BURBRCSDCXUEJO-GOSISDBHSA-N
    CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(c2)
    nc(cc3Cl)c4ccc(cc4)C(C)(C)O; CCCOC(=O)N1
    CCN(C[C@H]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4
    ccc(cc4)C(C)(C)O; CCCOC(=O)N1CCN(CC1C)C(
    =O)c2ccc3c(c2)nc(cc3Cl)c4ccc(cc4)C(C)(C)
    O; CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3c(C
    l)cc(nc3c2)c4ccc(cc4)C(C)(C)O
    propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
    10446
    8HG
    CHEMBL1230628
    DB02502
    ZINC000016051666
    6 C10 H13 N5 O5 InChI=1S/C10H13N5O5/c11-9
    -13-7-6(8(18)14-9)12-10(1
    9)15(7)5-1-3(17)4(2-16)20
    -5/h3-5,16-17H,1-2H2,(H,1
    2,19)(H3,11,13,14,18)/t3-
    ,4+,5+/m0/s1;
    HCAJQHYUCKICQH-VPENINKCSA-N
    C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O
    ; NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO
    )O3)C(=O)N1; NC1=NC2=C(NC(=O)N2[C@H]3C[C
    @H](O)[C@@H](CO)O3)C(=O)N1; O=C1C=2NC(=O
    )N(C=2N=C(N)N1)C3OC(C(O)C3)CO; C1[C@@H](
    [C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)
    CO)O
    2'-DEOXY-8-OXOGUANOSINE
    10447
    8HH
    CHEMBL4071527
    8 C13 H13 N5 InChI=1S/C13H13N5/c1-2-15
    -13-8-11(10-4-3-6-14-9-10
    )17-12-5-7-16-18(12)13/h3
    -9,15H,2H2,1H3;
    BFTHMXHAOYUDNL-UHFFFAOYSA-N
    CCNc1cc(nc2ccnn12)c3cccnc3; CCNc1cc(nc2n
    1ncc2)c3cccnc3
    ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
    10448
    8HI
    CHEMBL1206225
    ZINC000024974102
    8 C33 H36 F N3 O7 S InChI=1S/C33H36FN3O7S/c1-
    20(2)37-28(17-14-25(38)18
    -26(39)19-29(40)41)30(22-
    8-10-23(34)11-9-22)31(21-
    6-4-3-5-7-21)32(37)33(42)
    36-24-12-15-27(16-13-24)4
    5(35,43)44/h3-13,15-16,20
    ,25-26,38-39H,14,17-19H2,
    1-2H3,(H,36,42)(H,40,41)(
    H2,35,43,44)/t25-,26-/m1/
    s1;
    ZBCQTJGKEZGMGJ-CLJLJLNGSA-N
    CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)
    N)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC
    (=O)O)O)O; CC(C)n1c(CC[CH](O)C[CH](O)CC(
    O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4
    ccc(cc4)[S](N)(=O)=O; CC(C)n1c(CC[C@@H](
    O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3cc
    ccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O; O=S
    (=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)C
    CC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4;
    CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)
    N)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)
    O
    (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
    10449
    8HJ
    CHEMBL2430711
    ZINC000003957997
    1 C9 H9 N O2 InChI=1S/C9H9NO2/c11-7-3-
    1-6-2-4-9(12)10-8(6)5-7/h
    1,3,5,11H,2,4H2,(H,10,12);
    LKLSFDWYIBUGNT-UHFFFAOYSA-N
    Oc1ccc2CCC(=O)Nc2c1; c1cc2c(cc1O)NC(=O)C
    C2
    7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one
    10450
    8HK
    CHEMBL3763387
    2 C11 H10 N2 O2 S InChI=1S/C11H10N2O2S/c12-
    16(14,15)11-5-3-9(4-6-11)
    10-2-1-7-13-8-10/h1-8H,(H
    2,12,14,15);
    FGJNMMSBSNRDFJ-UHFFFAOYSA-N
    N[S](=O)(=O)c1ccc(cc1)c2cccnc2; c1cc(cnc
    1)c2ccc(cc2)S(=O)(=O)N
    4-pyridin-3-ylbenzenesulfonamide
    10451
    8HL
    2 C14 H20 O4 InChI=1S/C14H20O4/c1-2-3-
    4-5-6-7-10-8-11(15)9-12(1
    6)13(10)14(17)18/h8-9,15-
    16H,2-7H2,1H3,(H,17,18);
    XUWGCDWPOGIQII-UHFFFAOYSA-N
    CCCCCCCc1cc(cc(c1C(=O)O)O)O; CCCCCCCc1cc
    (O)cc(O)c1C(O)=O
    2-heptyl-4,6-bis(oxidanyl)benzoic acid
    10452
    8HM
    CHEMBL4102858
    2 C24 H27 N5 O3 S InChI=1S/C24H27N5O3S/c1-3
    1-18-4-2-16(3-5-18)13-28-
    23-21(22-25-15-26-29(22)2
    4(28)30)19-6-9-27(14-20(1
    9)33-23)12-17-7-10-32-11-
    8-17/h2-5,15,17H,6-14H2,1
    H3;
    BQOIGGMSKKKZRK-UHFFFAOYSA-N
    COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOC
    C5)-c6ncnn6C2=O; COc1ccc(CN2C(=O)n3ncnc3
    c4c5CCN(CC6CCOCC6)Cc5sc24)cc1; N2(c4c(c1
    ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(c
    c6)OC
    6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
    10453
    8HN
    CHEMBL4061857
    4 C22 H21 N7 O3 InChI=1S/C22H21N7O3/c23-1
    1-14-12-24-29-19(25-15-4-
    5-17-13(8-15)3-6-20(30)26
    -17)10-18(27-22(14)29)28-
    7-1-2-16(28)9-21(31)32/h4
    -5,8,10,12,16,25H,1-3,6-7
    ,9H2,(H,26,30)(H,31,32)/t
    16-/m0/s1;
    HZSGYGFOUDGOKL-INIZCTEOSA-N
    OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc
    4c3)n5ncc(C#N)c5n2; c1cc2c(cc1Nc3cc(nc4n
    3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2; O
    C(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3
    )n5ncc(C#N)c5n2; c1cc2c(cc1Nc3cc(nc4n3nc
    c4C#N)N5CCCC5CC(=O)O)CCC(=O)N2
    2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
    10454
    8HO
    CHEMBL2338329
    DB04847
    ZINC000071257465
    5 C19 H16 N2 O5 InChI=1S/C19H16N2O5/c1-11
    -15-9-13(26-12-5-3-2-4-6-
    12)7-8-14(15)18(24)17(21-
    11)19(25)20-10-16(22)23/h
    2-9,24H,10H2,1H3,(H,20,25
    )(H,22,23);
    YOZBGTLTNGAVFU-UHFFFAOYSA-N
    Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3cc
    ccc3; Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c
    cccc3)cc12
    2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
    10455
    8HP
    CHEMBL1463540
    ZINC000002890884
    1 C18 H15 Cl N4 O S InChI=1S/C18H15ClN4OS/c19
    -12-7-5-11(6-8-12)9-22-17
    -15(13-3-1-2-4-14(13)25-1
    7)16-20-10-21-23(16)18(22
    )24/h5-8,10H,1-4,9H2;
    SRUIZVZXCPBTGE-UHFFFAOYSA-N
    c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(
    c5)Cl; c1cc(ccc1CN2c3c(c4c(s3)CCCC4)-c5n
    cnn5C2=O)Cl; Clc1ccc(CN2C(=O)n3ncnc3c4c5
    CCCCc5sc24)cc1
    6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
    10456
    8HQ
    CHEMBL1435274
    ZINC000001710266
    2 C10 H7 N O3 InChI=1S/C10H7NO3/c12-8-3
    -1-2-6-7(10(13)14)4-5-11-
    9(6)8/h1-5,12H,(H,13,14);
    KPTUKANGPPVLMD-UHFFFAOYSA-N
    OC(=O)c1ccnc2c(O)cccc12; O=C(O)c1c2cccc(
    O)c2ncc1; c1cc2c(ccnc2c(c1)O)C(=O)O
    8-hydroxyquinoline-4-carboxylic acid
    10457
    8HR
    CHEMBL4551647
    1 C24 H24 Cl N3 O3 InChI=1S/C24H24ClN3O3/c1-
    2-14-31-24(30)28-12-10-27
    (11-13-28)23(29)18-8-9-19
    -20(25)16-21(26-22(19)15-
    18)17-6-4-3-5-7-17/h3-9,1
    5-16H,2,10-14H2,1H3;
    KSURKAFQFJOCBC-UHFFFAOYSA-N
    CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc
    3c2)c4ccccc4; CCCOC(=O)N1CCN(CC1)C(=O)c2
    ccc3c(c2)nc(cc3Cl)c4ccccc4
    propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
    10458
    8HS
    CHEMBL324609
    ZINC000013580535
    2 C7 H14 N O8 P InChI=1S/C7H14NO8P/c1-7(2
    )15-4(3-14-17(11,12)13)5(
    16-7)6(9)8-10/h4-5,10H,3H
    2,1-2H3,(H,8,9)(H2,11,12,
    13)/t4-,5-/m1/s1;
    DVFAQEVWJBLFDS-RFZPGFLSSA-N
    CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C; CC1(O
    C(C(O1)C(=O)NO)COP(=O)(O)O)C; CC1(C)O[CH
    ](CO[P](O)(O)=O)[CH](O1)C(=O)NO; CC1(O[C
    @@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C; CC
    1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)
    NO
    [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
    10459
    8HT
    CHEMBL4216140
    1 C26 H26 F N5 O InChI=1S/C26H26FN5O/c27-1
    7-24(28)29-16-6-11-23(25-
    30-21-9-4-5-10-22(21)31-2
    5)32-26(33)20-14-12-19(13
    -15-20)18-7-2-1-3-8-18/h1
    -5,7-10,12-15,23H,6,11,16
    -17H2,(H2,28,29)(H,30,31)
    (H,32,33)/t23-/m0/s1;
    YLSHDLCSANAKPH-QHCPKHFHSA-N
    c1ccc(cc1)c2ccc(cc2)C(=O)NC(CCCNC(=N)CF)
    c3[nH]c4ccccc4n3; [H]/N=C(\CF)/NCCC[C@@H
    ](c1[nH]c2ccccc2n1)NC(=O)c3ccc(cc3)c4ccc
    cc4; FCC(=N)NCCC[CH](NC(=O)c1ccc(cc1)c2c
    cccc2)c3[nH]c4ccccc4n3; FCC(=N)NCCC[C@H]
    (NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4
    n3
    ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide
    10460
    8HV
    2 C24 H26 F N3 O3 InChI=1S/C24H26FN3O3/c1-2
    4(2,31)22(29)27-11-9-17(1
    0-12-27)16-4-7-21(8-5-16)
    26-23(30)28-14-18-3-6-20(
    25)13-19(18)15-28/h3-8,13
    -15,17,31H,9-12H2,1-2H3,(
    H,26,30);
    XZCZXZPDNUPSAB-UHFFFAOYSA-N
    CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3c
    c4ccc(cc4c3)F)O; CC(C)(O)C(=O)N1CCC(CC1)
    c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2; N(C(n2
    cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O
    )C(C)(O)C)cc4
    5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
    10461
    8HW
    2 C27 H25 F2 N O6 InChI=1S/C27H25F2NO6/c1-1
    6-18(3-2-4-21(16)17-5-6-2
    4-26(10-17)35-8-7-34-24)1
    5-36-25-12-22(28)19(9-23(
    25)29)13-30-14-20(31)11-2
    7(32)33/h2-6,9-10,12,30H,
    7-8,11,13-15H2,1H3,(H,32,
    33);
    PRHIMIDCCNVQEI-UHFFFAOYSA-N
    Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F
    )CNCC(=O)CC(=O)O)F; Cc1c(COc2cc(F)c(CNCC
    (=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
    4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
    10462
    8HX
    CHEMBL792
    DB08844
    ZINC000002041003
    2 C5 H4 N4 O3 InChI=1S/C5H4N4O3/c10-3-1
    -2(7-4(11)6-1)8-5(12)9-3/
    h(H4,6,7,8,9,10,11,12);
    LEHOTFFKMJEONL-UHFFFAOYSA-N
    O=C2c1nc(O)nc1NC(=O)N2; c12c([nH]c(n1)O)
    NC(=O)NC2=O; Oc1[nH]c2NC(=O)NC(=O)c2n1
    8-hydroxy-3,9-dihydro-1H-purine-2,6-dione;
    8-hydroxyxanthine
    10463
    8HY
    2 C25 H23 N3 O2 InChI=1S/C25H23N3O2/c29-2
    4(26-16-6-9-19-7-2-1-3-8-
    19)20-12-14-23(15-13-20)2
    7-25(30)28-17-21-10-4-5-1
    1-22(21)18-28/h1-5,7-8,10
    -15,17-18H,6,9,16H2,(H,26
    ,29)(H,27,30);
    YXCPDCLETYPTMF-UHFFFAOYSA-N
    O=C(Nc1ccc(cc1)C(=O)NCCCc2ccccc2)n3cc4cc
    ccc4c3; c1ccc(cc1)CCCNC(=O)c2ccc(cc2)NC(
    =O)n3cc4ccccc4c3; N(C(c1ccc(cc1)NC(n3cc2
    c(cccc2)c3)=O)=O)CCCc4ccccc4
    N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
    10464
    8HZ
    ZINC000004921843
    1 C21 H19 N3 O InChI=1S/C21H19N3O/c1-14-
    5-9-17(10-6-14)22-21-19(1
    6-7-11-18(25)12-8-16)23-2
    0-15(2)4-3-13-24(20)21/h3
    -13,22,25H,1-2H3;
    KPRSGDIGCGTRAS-UHFFFAOYSA-N
    Cc1ccc(cc1)Nc2c(nc3n2cccc3C)c4ccc(cc4)O;
    Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1
    4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol
    10465
    8I0
    1 C34 H52 N6 O6 InChI=1S/C34H52N6O6/c1-32
    (2,3)26(38-31(46)39-33(4,
    5)6)30(45)40-18-21-23(34(
    21,7)8)24(40)28(43)37-22(
    16-20-14-15-35-27(20)42)2
    5(41)29(44)36-17-19-12-10
    -9-11-13-19/h9-13,20-26,4
    1H,14-18H2,1-8H3,(H,35,42
    )(H,36,44)(H,37,43)(H2,38
    ,39,46)/t20-,21-,22-,23-,
    24-,25+,26+/m0/s1;
    WFDSDFTYLISRSE-ADSPCUKESA-N
    CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([C
    H]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)
    NCc4ccccc4)C2(C)C)C(C)(C)C; CC1(C2C1C(N(
    C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)
    NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O)C; CC(
    C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([
    C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)C(=O)NCc4ccccc4)C2(C)C)C(C)(C)C; CC1(
    [C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(
    C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]
    3CCNC3=O)[C@H](C(=O)NCc4ccccc4)O)C; CC1(
    C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCc3cc
    ccc3)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(
    C)C
    (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10466
    8I1
    CHEMBL1095294
    ZINC000044675807
    1 C28 H27 N5 O3 InChI=1S/C28H27N5O3/c1-34
    -26-11-22-21-10-24(33-28(
    30)23(21)15-32-25(22)12-2
    7(26)35-2)18-9-20(14-31-1
    3-18)36-16-19(29)8-17-6-4
    -3-5-7-17/h3-7,9-15,19H,8
    ,16,29H2,1-2H3,(H2,30,33)
    /t19-/m1/s1;
    XNXUJUXYVTYIGP-LJQANCHMSA-N
    COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C
    H](N)Cc5ccccc5)c4; n2c1cc(OC)c(OC)cc1c5c
    (c2)c(nc(c4cc(OCC(N)Cc3ccccc3)cnc4)c5)N;
    COc1cc2c3cc(nc(c3cnc2cc1OC)N)c4cc(cnc4)
    OCC(Cc5ccccc5)N; COc1cc2ncc3c(N)nc(cc3c2
    cc1OC)c4cncc(OC[C@H](N)Cc5ccccc5)c4; COc
    1cc2c3cc(nc(c3cnc2cc1OC)N)c4cc(cnc4)OC[C
    @@H](Cc5ccccc5)N
    2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
    10467
    8I2
    CHEMBL2104404
    DB11403
    4 C60 H90 N6 O14 InChI=1S/C60H90N6O14/c1-3
    7(2)31-47-57(71)77-41(9)5
    3(67)61(11)50(34-40(7)8)6
    0(74)80-52(36-44-17-21-46
    (22-18-44)66-25-29-76-30-
    26-66)56(70)64(14)48(32-3
    8(3)4)58(72)78-42(10)54(6
    8)62(12)49(33-39(5)6)59(7
    3)79-51(55(69)63(47)13)35
    -43-15-19-45(20-16-43)65-
    23-27-75-28-24-65/h15-22,
    37-42,47-52H,23-36H2,1-14
    H3/t41-,42-,47+,48+,49+,5
    0+,51-,52-/m1/s1;
    ZMQMTKVVAMWKNY-YSXLEBCMSA-N
    C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N
    ([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[
    C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)Cc2c
    cc(cc2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)Cc4c
    cc(cc4)N5CCOCC5)CC(C)C)C; CC1C(=O)N(C(C(
    =O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(
    C(=O)N(C(C(=O)O1)CC(C)C)C)Cc2ccc(cc2)N3C
    COCC3)CC(C)C)C)C)CC(C)C)C)Cc4ccc(cc4)N5C
    COCC5)CC(C)C)C; CC(C)C[CH]1N(C)C(=O)[CH]
    (C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc2cc
    c(cc2)N3CCOCC3)OC(=O)[CH](CC(C)C)N(C)C(=
    O)[CH](C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH]
    (Cc4ccc(cc4)N5CCOCC5)OC1=O; CC(C)C[C@@H]
    1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(
    C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)
    [C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@
    H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5C
    COCC5)OC1=O
    (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
    10468
    8I4
    15 C7 H12 O7 InChI=1S/C7H12O7/c8-2-1(7
    (13)14)3(9)5(11)6(12)4(2)
    10/h1-6,8-12H,(H,13,14)/t
    1-,2-,3?,4+,5+,6-/m1/s1;
    FMRFYBAGJDOHAJ-ZREPEFIBSA-N
    [C@H]1([C@@H](C([C@H]([C@@H](C1C(=O)O)O)
    O)O)O)O; O[C@@H]1[C@@H](O)[C@H](O)[C@H](
    [C@@H](O)[C@@H]1O)C(O)=O; C1(C(C(C(C(C1O
    )O)O)O)O)C(=O)O; O[CH]1[CH](O)[CH](O)[CH
    ]([CH](O)[CH]1O)C(O)=O
    (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid;
    (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    10469
    8I5
    3 C24 H48 N6 O13 InChI=1S/C24H48N6O13/c1-3
    0-7-2-6(27)13(32)21(19(7)
    41-22-11(28)16(35)14(33)8
    (3-25)38-22)43-24-18(37)2
    0(10(5-31)40-24)42-23-12(
    29)17(36)15(34)9(4-26)39-
    23/h6-24,30-37H,2-5,25-29
    H2,1H3/t6-,7+,8-,9+,10+,1
    1+,12+,13+,14-,15-,16-,17
    -,18-,19-,20+,21-,22-,23-
    ,24+/m1/s1;
    FCJYTWXMZQXWFB-HGRVKHENSA-N
    CNC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C
    (C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N;
    CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](
    CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH
    ]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[C
    H](O)[CH]4N; CN[C@H]1C[C@H]([C@@H]([C@H]
    ([C@@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H]
    (O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H](
    O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@@H](
    O4)CN)O)O)N)O)O)N; CN[C@H]1C[C@@H](N)[C@
    H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O[C
    @H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3N
    )[C@H]2O)[C@@H]1O[C@H]4O[C@H](CN)[C@@H](
    O)[C@H](O)[C@@H]4N
    3N methyl nemycin B
    10470
    8I6
    2 C16 H24 O4 InChI=1S/C16H24O4/c1-2-3-
    4-5-6-7-8-9-12-10-13(17)1
    1-14(18)15(12)16(19)20/h1
    0-11,17-18H,2-9H2,1H3,(H,
    19,20);
    PTAHKOJJUSGQFK-UHFFFAOYSA-N
    CCCCCCCCCc1cc(O)cc(O)c1C(O)=O; CCCCCCCCC
    c1cc(cc(c1C(=O)O)O)O
    2-nonyl-4,6-bis(oxidanyl)benzoic acid
    10471
    8I7
    1 C26 H44 N4 O5 InChI=1S/C26H44N4O5/c1-14
    (2)10-18(32)29-21(25(3,4)
    5)24(35)30-12-17-19(26(17
    ,6)7)20(30)23(34)28-16(13
    -31)11-15-8-9-27-22(15)33
    /h14-17,19-21,31H,8-13H2,
    1-7H3,(H,27,33)(H,28,34)(
    H,29,32)/t15-,16-,17-,19-
    ,20-,21+/m0/s1;
    YJDABKUOTKRKDF-RZCQQDKOSA-N
    CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([
    C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C
    )C)C(C)(C)C; CC(C)CC(=O)N[C@H](C(=O)N1C[
    C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3C
    CNC3=O)CO)C2(C)C)C(C)(C)C; CC(C)CC(=O)NC
    (C(=O)N1CC2C(C1C(=O)NC(CC3CCNC3=O)CO)C2(
    C)C)C(C)(C)C; CC(C)CC(=O)N[CH](C(=O)N1C[
    CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC3=
    O)C2(C)C)C(C)(C)C; CC1(C)C2C(C(=O)NC(CC3
    CCNC3=O)CO)N(CC21)C(=O)C(NC(=O)CC(C)C)C(
    C)(C)C
    (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    10472
    8I8
    4 C46 H82 N13 O30 P3 S InChI=1S/C46H82N13O30P3S/
    c1-45(2,13-80-92(77,78)89
    -91(75,76)79-12-21-35(88-
    90(72,73)74)31(67)41(81-2
    1)59-15-57-25-38(52)55-14
    -56-39(25)59)37(69)40(70)
    54-5-4-22(61)53-6-7-93-46
    (3,71)58-17-8-16(49)26(62
    )36(33(17)85-42-23(50)29(
    65)27(63)18(9-47)82-42)87
    -44-32(68)34(20(11-60)84-
    44)86-43-24(51)30(66)28(6
    4)19(10-48)83-43/h9-10,14
    -18,20-24,26-37,41-44,47,
    53,58,60-69,71H,4-8,11-13
    ,48-51H2,1-3H3,(H,54,70)(
    H,75,76)(H,77,78)(H2,52,5
    5,56)(H2,72,73,74)/b19-10
    +,47-9+/t16-,17+,18-,20-,
    21-,22+,23-,24-,26+,27-,2
    8-,29-,30-,31-,32-,33-,34
    -,35-,36-,37+,41-,42-,43-
    ,44+,46+/m1/s1;
    KNUGXPWVQDBKDV-VYRIPBRXSA-N
    [H]/N=C/C1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@@H]2[C@H](C[C@H]([C@@H]([C@H]2OC3C([C@
    @H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@
    @H](/C(=C\N)/O4)O)O)N)O)O)N)N[C@@](C)(O)
    SCCN[C@H](CCNC(=O)[C@@H](C(C)(C)COP(=O)(
    O)OP(=O)(O)OC[C@@H]5[C@H](C(C(O5)n6cnc7c
    6ncnc7N)O)OP(=O)(O)O)O)O)N)O)O; CC(C)(CO
    [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH]
    (O)C(=O)NCC[CH](O)NCCS[C](C)(O)N[CH]4C[C
    H](N)[CH](O)[CH](O[CH]5O[CH](CO)[CH](O[C
    H]6OC(=CN)[CH](O)[CH](O)[CH]6N)[CH]5O)[C
    H]4O[CH]7O[CH](C=N)[CH](O)[CH](O)[CH]7N;
    CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(N
    CCSC(C)(NC4CC(C(C(C4OC5C(C(C(C(O5)C=N)O)
    O)N)OC6C(C(C(O6)CO)OC7C(C(C(C(=CN)O7)O)O
    )N)O)O)N)O)O)O; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)N
    CC[C@H](O)NCCS[C@](C)(O)N[C@H]4C[C@@H](N
    )[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H]
    (O[C@H]6OC(=C/N)/[C@@H](O)[C@H](O)[C@H]6
    N)[C@H]5O)[C@@H]4O[C@H]7O[C@H](C=N)[C@@H
    ](O)[C@H](O)[C@H]7N
    [[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[(3~{S})-3-[2-[(1~{S})-1-[[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azanyl-3-[(4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{E})-3-azanyl-6-(azanylmethylidene)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S})-3-azanyl-6-(iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    10473
    8I9
    ZINC000199630723
    2 C34 H60 N7 O17 P3 S InChI=1S/C34H60N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-25(43)62-18-17-36-24(
    42)15-16-37-32(46)29(45)3
    4(2,3)20-55-61(52,53)58-6
    0(50,51)54-19-23-28(57-59
    (47,48)49)27(44)33(56-23)
    41-22-40-26-30(35)38-21-3
    9-31(26)41/h21-23,27-29,3
    3,44-45H,4-20H2,1-3H3,(H,
    36,42)(H,37,46)(H,50,51)(
    H,52,53)(H2,35,38,39)(H2,
    47,48,49)/t23-,27-,28-,29
    +,33-/m1/s1;
    TZKUYUHMJHEXOQ-QYIUPXBKSA-N
    CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCC(
    =O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](
    O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCCCC
    CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
    ; CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23
    ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate
    10474
    8IA
    CHEMBL3186662
    ZINC000001640007
    2 C8 H17 N InChI=1S/C8H17N/c1-9(2)8-
    6-4-3-5-7-8/h8H,3-7H2,1-2
    H3;
    SVYKKECYCPFKGB-UHFFFAOYSA-N
    CN(C)C1CCCCC1 ~{N},~{N}-dimethylcyclohexanamine
    10475
    8IB
    ZINC000001701209
    3 C8 H6 O5 InChI=1S/C8H6O5/c9-6-3-4(
    7(10)11)1-2-5(6)8(12)13/h
    1-3,9H,(H,10,11)(H,12,13);
    CDOWNLMZVKJRSC-UHFFFAOYSA-N
    OC(=O)c1ccc(C(O)=O)c(O)c1; c1cc(c(cc1C(=
    O)O)O)C(=O)O
    2-Hydroxyterephthalic acid;
    2-oxidanylterephthalic acid;
    2-hydroxybenzene-1,4-dicarboxylic acid;
    2-hydroxyterephthalate
    10476
    8ID
    ZINC000098208602
    2 C21 H27 I N7 O14 P2 InChI=1S/C21H26IN7O14P2/c
    22-21-27-11-16(23)25-7-26
    -18(11)29(21)20-15(33)13(
    31)10(42-20)6-40-45(37,38
    )43-44(35,36)39-5-9-12(30
    )14(32)19(41-9)28-3-1-2-8
    (4-28)17(24)34/h1-4,7,9-1
    0,12-15,19-20,30-33H,5-6H
    2,(H5-,23,24,25,26,34,35,
    36,37,38)/p+1/t9-,10-,12-
    ,13-,14-,15-,19-,20-/m1/s
    1;
    UVGUXLRSEVQZMG-NAJQWHGHSA-O
    c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[
    C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4I
    )O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](c1)[CH]
    2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[C
    H]([CH](O)[CH]3O)n4c(I)nc5c(N)ncnc45)[CH
    ](O)[CH]2O; c1cc(c[n+](c1)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4c5c(c(ncn
    5)N)nc4I)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+]
    (c1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(
    =O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c(I
    )nc5c(N)ncnc45)[C@@H](O)[C@H]2O
    NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE;
    3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM
    10477
    8IE
    4 C18 H17 N5 S InChI=1S/C18H17N5S/c1-11-
    9-22(10-13-5-3-4-6-14(11)
    13)18-19-15-7-8-24-16(15)
    17-21-20-12(2)23(17)18/h3
    -8,11H,9-10H2,1-2H3/t11-/
    m0/s1;
    GGQQENQZNLSCPW-NSHDSACASA-N
    C[CH]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n3
    5; CC1CN(Cc2ccccc21)c1nc2ccsc2c2nnc(C)n2
    1; Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5C(C4)
    C; C[C@H]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(
    C)n35; Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5[
    C@H](C4)C
    (4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
    10478
    8IF
    3 C20 H32 O5 InChI=1S/C20H32O5/c1-6-7-
    8-9-10-11-16(21)13(2)12-1
    4(3)18(22)17-19(24-5)15(4
    )25-20(17)23/h13-14,17H,6
    -12H2,1-5H3/t13-,14-,17+/
    m0/s1;
    ULKZMMBTEMBHMN-GRDNDAEWSA-N
    CCCCCCCC(=O)[CH](C)C[CH](C)C(=O)[CH]1C(=
    O)OC(=C1OC)C; CCCCCCCC(=O)[C@@H](C)C[C@H
    ](C)C(=O)[C@H]1C(=O)OC(=C1OC)C; CCCCCCCC
    (=O)C(C)CC(C)C(=O)C1C(=C(OC1=O)C)OC; CCC
    CCCCC(=O)[C@@H](C)C[C@H](C)C(=O)C1C(=C(O
    C1=O)C)OC
    (2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione
    10479
    8IG
    DB02985
    ZINC000004878369
    3 C5 H4 I N5 O InChI=1S/C5H4IN5O/c6-4-8-
    1-2(9-4)10-5(7)11-3(1)12/
    h(H4,7,8,9,10,11,12);
    SXGFECRAKVVEJT-UHFFFAOYSA-N
    c12c([nH]c(n1)I)N=C(NC2=O)N; Ic2nc1c(N=C
    (NC1=O)N)n2; NC1=Nc2[nH]c(I)nc2C(=O)N1
    8-IODO-GUANINE
    10480
    8IH
    2 C17 H13 Cl2 F3 O2 InChI=1S/C17H13Cl2F3O2/c1
    -2-13(16(23)24)9-3-4-14(1
    5(7-9)17(20,21)22)10-5-11
    (18)8-12(19)6-10/h3-8,13H
    ,2H2,1H3,(H,23,24)/t13-/m
    1/s1;
    MVMIGKWIRSPCJY-CYBMUJFWSA-N
    CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c
    (c1)C(F)(F)F; CCC(c1ccc(c(c1)C(F)(F)F)c2
    cc(cc(c2)Cl)Cl)C(=O)O; CC[CH](C(O)=O)c1c
    cc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F; CC[C@
    H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)
    C(=O)O
    (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
    10481
    8II
    CHEMBL300389
    ZINC000001541868
    1 C18 H18 Cl N5 O InChI=1S/C18H18ClN5O/c19-
    14-3-1-4-15(12-14)23-18-2
    2-9-6-16(24-18)13-5-8-21-
    17(11-13)20-7-2-10-25/h1,
    3-6,8-9,11-12,25H,2,7,10H
    2,(H,20,21)(H,22,23,24);
    IYNDTACKOAXKBJ-UHFFFAOYSA-N
    OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2;
    c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO
    ; OCCCNc1nccc(c1)c1ccnc(Nc2cc(Cl)ccc2)n1
    3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol
    10482
    8IJ
    ZINC000150345059
    19 C45 H87 O13 P InChI=1S/C45H87O13P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-38(46)55
    -35-37(36-56-59(53,54)58-
    45-43(51)41(49)40(48)42(5
    0)44(45)52)57-39(47)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h37,40-4
    5,48-52H,3-36H2,1-2H3,(H,
    53,54)/t37-,40-,41-,42+,4
    3-,44-,45-/m1/s1;
    FQZQXPXKJFOAGE-KQKURGKFSA-N
    CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    CCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[
    CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H
    ](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C
    @H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
    CCCCCC; OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OC
    C(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(CO
    P(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCC
    CCCCCCCCCCCCCC
    (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate
    10483
    8IK
    ZINC000000391258
    1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    2-3-9-8(5-10(13)12(15)16)
    6-14-11(9)4-7/h2-4,6,10,1
    4H,5,13H2,1H3,(H,15,16)/t
    10-/m0/s1;
    GDMRVYIFGPMUCG-JTQLQIEISA-N
    Cc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1; Cc1cc
    c2c(c1)[nH]cc2CC(C(=O)O)N; Cc1ccc2c(c1)[
    nH]cc2C[C@@H](C(=O)O)N; Cc1ccc2c(C[C@H](
    N)C(O)=O)c[nH]c2c1
    (2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid
    10484
    8IL
    1 C18 H15 F3 N2 O2 InChI=1S/C18H15F3N2O2/c19
    -18(20,21)12-5-6-16(14(9-
    12)17(24)25)22-8-7-11-10-
    23-15-4-2-1-3-13(11)15/h1
    -6,9-10,22-23H,7-8H2,(H,2
    4,25);
    RWKMHYNDBBVNAX-UHFFFAOYSA-N
    OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(
    F)F; c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=
    O)O)C(F)(F)F; FC(F)(F)c1ccc(NCCc2c[NH]c3
    ccccc32)c(c1)C(=O)O
    2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
    10485
    8IM
    1 C52 H68 B F2 N13 O8 InChI=1S/C52H68BF2N13O8/c
    1-36-31-38(3)66-47(36)42(
    48-37(2)32-39(4)67(48)53(
    66,54)55)9-6-5-7-15-57-45
    (69)34-74-30-29-73-28-27-
    72-26-25-71-24-16-58-46(7
    0)35-76-41-13-11-40(12-14
    -41)64-20-17-63(18-21-64)
    19-22-65-50-43(33-59-65)5
    1-60-49(44-10-8-23-75-44)
    62-68(51)52(56)61-50/h8,1
    0-14,23,31-33H,5-7,9,15-2
    2,24-30,34-35H2,1-4H3,(H2
    ,56,61)(H,57,69)(H,58,70);
    QJNAIOWKPALGIV-UHFFFAOYSA-N
    [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC
    CNC(=O)COCCOCCOCCOCCNC(=O)COc4ccc(cc4)N5
    CCN(CC5)CCn6c7c(cn6)c8nc(nn8c(n7)N)c9ccc
    o9)C)C)(F)F; Cc1cc(C)c2n1[B-](F)(F)[N+]3
    =C(C)C=C(C)C3=C2CCCCCNC(=O)COCCOCCOCCOCC
    NC(=O)COc4ccc(cc4)N5CCN(CC5)CCn6ncc7c6nc
    (N)n8nc(nc78)c9occc9
    2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide
    10486
    8IN
    CHEMBL149502
    DB02504
    ZINC000001540045
    1 C21 H25 N2 O5 P InChI=1S/C21H25N2O5P/c1-1
    5-18(13-21(22)24)19-12-17
    (28-10-5-11-29(25,26)27)8
    -9-20(19)23(15)14-16-6-3-
    2-4-7-16/h2-4,6-9,12H,5,1
    0-11,13-14H2,1H3,(H2,22,2
    4)(H2,25,26,27);
    AQEYCNKFBRLUOT-UHFFFAOYSA-N
    O=P(O)(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)
    Cc3ccccc3; Cc1c(c2cc(ccc2n1Cc3ccccc3)OCC
    CP(=O)(O)O)CC(=O)N; Cc1n(Cc2ccccc2)c3ccc
    (OCCC[P](O)(O)=O)cc3c1CC(N)=O
    [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-PROPYL-]-PHOSPHONIC ACID
    10487
    8IO
    1 C43 H81 O13 P InChI=1S/C43H81O13P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-36(44)53
    -33-35(34-54-57(51,52)56-
    43-41(49)39(47)38(46)40(4
    8)42(43)50)55-37(45)32-30
    -28-26-24-22-19-16-14-12-
    10-8-6-4-2/h14,16,35,38-4
    3,46-50H,3-13,15,17-34H2,
    1-2H3,(H,51,52)/b16-14-/t
    35-,38-,39-,40-,41+,42+,4
    3-/m1/s1;
    QMAMEGDTQPWOEM-BVEAMDPASA-N
    CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1
    O)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCCCCCCCCC
    CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)
    OC(=O)CCCCCCC\C=C/CCCCCC; CCCCCCCCCCCCCC
    CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@@H
    ](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCC
    /C=C\CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(C
    OP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CC
    CCCCCC=CCCCCCC
    [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2S,3R,5R,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octadecanoate
    10488
    8IP
    CHEMBL220346
    DB07284
    ZINC000010339547
    1 C17 H16 N4 InChI=1S/C17H16N4/c18-17-
    16(7-3-9-20-17)21-11-13-4
    -1-5-14(10-13)15-6-2-8-19
    -12-15/h1-10,12,21H,11H2,
    (H2,18,20);
    NQSBHBFOOVYRNM-UHFFFAOYSA-N
    n1cccc(c1)c2cccc(c2)CNc3cccnc3N; c1cc(cc
    (c1)c2cccnc2)CNc3cccnc3N; Nc1ncccc1NCc2c
    ccc(c2)c3cccnc3
    N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
    10489
    8IQ
    1 C18 H15 F3 N2 O3 InChI=1S/C18H15F3N2O3/c19
    -18(20,21)26-12-5-6-16(14
    (9-12)17(24)25)22-8-7-11-
    10-23-15-4-2-1-3-13(11)15
    /h1-6,9-10,22-23H,7-8H2,(
    H,24,25);
    JBKMTXNTOPCVOT-UHFFFAOYSA-N
    c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)O
    C(F)(F)F; OC(=O)c1cc(OC(F)(F)F)ccc1NCCc2
    c[nH]c3ccccc23; FC(F)(F)Oc1ccc(NCCc2c[NH
    ]c3ccccc32)c(c1)C(=O)O
    2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
    10490
    8IR
    CHEMBL3752492
    ZINC000263621214
    2 C25 H19 Cl N4 O3 InChI=1S/C25H19ClN4O3/c1-
    33-20-12-8-17(9-13-20)24(
    31)29-19-10-6-18(7-11-19)
    25(32)30(23-14-15-27-16-2
    8-23)22-5-3-2-4-21(22)26/
    h2-16H,1H3,(H,29,31);
    XGSDYBUNVFYCTB-UHFFFAOYSA-N
    COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccc
    cc3Cl)c4ccncn4; COc1ccc(cc1)C(=O)Nc2ccc(
    cc2)C(=O)N(c3ccncn3)c4ccccc4Cl
    N-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide
    10491
    8IS
    1 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c27-2
    2(17-25-16-19-10-4-1-5-11
    -19)18-26-24(28)23(20-12-
    6-2-7-13-20)21-14-8-3-9-1
    5-21/h2-3,6-9,12-15,19,22
    -23,25,27H,1,4-5,10-11,16
    -18H2,(H,26,28)/t22-/m0/s
    1;
    FUOOCCYGXAKPCY-QFIPXVFZSA-N
    c1ccc(cc1)C(c2ccccc2)C(=O)NCC(CNCC3CCCCC
    3)O; c1ccc(cc1)C(c2ccccc2)C(=O)NC[C@H](C
    NCC3CCCCC3)O; O[CH](CNCC1CCCCC1)CNC(=O)C
    (c2ccccc2)c3ccccc3; O[C@@H](CNCC1CCCCC1)
    CNC(=O)C(c2ccccc2)c3ccccc3
    N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide;
    N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide
    10492
    8IT
    2 C14 H13 F N2 O2 InChI=1S/C14H13FN2O2/c1-2
    -11(14(18)19)9-3-4-12(13(
    15)5-9)10-6-16-8-17-7-10/
    h3-8,11H,2H2,1H3,(H,18,19
    )/t11-/m1/s1;
    LKTIRPQROJRUNF-LLVKDONJSA-N
    CCC(c1ccc(c(c1)F)c2cncnc2)C(=O)O; CC[CH]
    (C(O)=O)c1ccc(c(F)c1)c2cncnc2; CC[C@@H](
    C(O)=O)c1ccc(c(F)c1)c2cncnc2; CC[C@H](c1
    ccc(c(c1)F)c2cncnc2)C(=O)O
    (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
    10493
    8IU
    CHEMBL4520293
    ZINC000072453573
    2 C18 H21 N5 InChI=1S/C18H21N5/c1-21(2
    )15-9-11-22(13-15)18-12-1
    6(14-6-4-3-5-7-14)20-17-8
    -10-19-23(17)18/h3-8,10,1
    2,15H,9,11,13H2,1-2H3/t15
    -/m1/s1;
    XKBSPAZCFAIBJL-OAHLLOKOSA-N
    CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4cccc
    c4; CN(C)[CH]1CCN(C1)c2cc(nc3ccnn23)c4cc
    ccc4; CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccc
    cc1; CN(C)C1CCN(C1)c2cc(nc3n2ncc3)c4cccc
    c4; CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4
    ccccc4
    (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
    10494
    8IV
    1 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c27-2
    2(17-25-16-19-10-4-1-5-11
    -19)18-26-24(28)23(20-12-
    6-2-7-13-20)21-14-8-3-9-1
    5-21/h2-3,6-9,12-15,19,22
    -23,25,27H,1,4-5,10-11,16
    -18H2,(H,26,28)/t22-/m1/s
    1;
    FUOOCCYGXAKPCY-JOCHJYFZSA-N
    c1ccc(cc1)C(c2ccccc2)C(=O)NCC(CNCC3CCCCC
    3)O; O[CH](CNCC1CCCCC1)CNC(=O)C(c2ccccc2
    )c3ccccc3; c1ccc(cc1)C(c2ccccc2)C(=O)NC[
    C@@H](CNCC3CCCCC3)O; O[C@H](CNCC1CCCCC1)
    CNC(=O)C(c2ccccc2)c3ccccc3
    N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide;
    N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide
    10495
    8IW
    2 C23 H20 N4 O4 InChI=1S/C23H20N4O4/c1-27
    (2)23(30)15-4-13(8-24-9-1
    5)14-5-18-19(11-26-22(18)
    25-10-14)17-6-16(12-28)20
    (29)7-21(17)31-3/h4-12,29
    H,1-3H3,(H,25,26);
    JYBKYHQDAOGLCV-UHFFFAOYSA-N
    CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4
    cc(c(cc4OC)O)C=O; COc1cc(O)c(C=O)cc1c2c[
    nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
    5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
    10496
    8IX
    1 C22 H29 N O3 InChI=1S/C22H29NO3/c1-20-
    9-16-10-21(2,12-20)14-22(
    11-16,13-20)19(26)23-17(1
    8(24)25)8-15-6-4-3-5-7-15
    /h3-7,16-17H,8-14H2,1-2H3
    ,(H,23,26)(H,24,25)/t16-,
    17-,20+,21-,22-/m1/s1;
    QSBRCNGPJBWGLQ-LQDXOGNASA-N
    CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC(Cc4ccccc
    4)C(=O)O)C; C[C]12CC3C[C](C)(C1)CC(C3)(C
    2)C(=O)N[CH](Cc4ccccc4)C(O)=O; O=C(O)C(C
    c1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C
    2; C[C@@]12CC3C[C@@](C)(C1)CC(C3)(C2)C(=
    O)N[C@H](Cc4ccccc4)C(O)=O; C[C@@]12CC3C[
    C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4
    )C(=O)O)C
    N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
    10497
    8IY
    1 C32 H37 F N4 O5 InChI=1S/C32H37FN4O5/c1-4
    2-29(19-38)22-8-4-20(5-9-
    22)2-3-21-6-10-23(11-7-21
    )30(39)35-17-27-15-26(18-
    37(27)32(41)24-12-13-24)3
    6-31(40)28-14-25(33)16-34
    -28/h4-11,24-29,34,38H,12
    -19H2,1H3,(H,35,39)(H,36,
    40)/t25-,26+,27+,28-,29+/
    m0/s1;
    HFMBZFMCSBGVPE-MLZSXWJDSA-N
    CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N
    C[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]
    5C[C@H](F)CN5; COC(CO)c1ccc(cc1)C#Cc2ccc
    (cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5C
    C(CN5)F; CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(c
    c2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(
    =O)[C@@H]5C[C@@H](CN5)F; CO[CH](CO)c1ccc
    (cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C
    (=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
    (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
    10498
    8IZ
    ZINC000006072377
    1 C10 H14 N2 O6 InChI=1S/C10H14N2O6/c1-12
    -2-4(9(16)11-10(12)17)8-7
    (15)6(14)5(3-13)18-8/h2,5
    -8,13-15H,3H2,1H3,(H,11,1
    6,17)/t5-,6-,7-,8+/m1/s1;
    UVBYMVOUBXYSFV-XUTVFYLZSA-N
    CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)CO)O)O; CN1C=C([C@@H]2O[C@H](CO)[
    C@@H](O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)
    NC1=O)C2C(C(C(O2)CO)O)O; CN1C=C([CH]2O[C
    H](CO)[CH](O)[CH]2O)C(=O)NC1=O
    5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
    10499
    8J0
    1 C35 H50 O3 InChI=1S/C35H50O3/c1-22(6
    -4-8-33(38)35-19-24-14-25
    (20-35)16-26(15-24)21-35)
    30-11-12-31-27(7-5-13-34(
    30,31)3)9-10-28-17-29(36)
    18-32(37)23(28)2/h9-10,22
    ,24-26,29-33,36-38H,2,5-7
    ,11-21H2,1,3H3/b27-9+,28-
    10-/t22-,24-,25+,26-,29-,
    30-,31+,32+,33-,34-,35-/m
    1/s1;
    RKVGVUCXMUXZTG-LLLPRGGASA-N
    C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2
    )[C@H]4CC[C@H]5C(/CCC[C@]45C)=C/C=C6/C[C
    @@H](O)C[C@H](O)C6=C; C[C@H](CC#C[C@H](C
    12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C
    @@]4(CCC/C5=C\C=C/6\C[C@H](C[C@@H](C6=C)
    O)O)C; CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C
    4CCC5C4(CCCC5=CC=C6CC(CC(C6=C)O)O)C; C[C
    H](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4
    CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](O
    )C6=C
    (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    10500
    8J1
    CHEMBL4086610
    2 C19 H21 N3 O InChI=1S/C19H21N3O/c1-13-
    8-19(20)22-18-10-15(6-7-1
    7(13)18)12-23-16-5-3-4-14
    (9-16)11-21-2/h3-10,21H,1
    1-12H2,1-2H3,(H2,20,22);
    XVIFXVGFIDKFPS-UHFFFAOYSA-N
    CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1; Cc1
    cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N; Nc2nc1
    cc(ccc1c(c2)C)COc3cc(ccc3)CNC
    4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
    10501
    8J2
    7 C24 H29 N3 O4 InChI=1S/C24H29N3O4/c1-14
    (2)31-24(30)26-22-11-15(3
    )27(17(5)29)23-10-9-19(13
    -21(22)23)18-7-6-8-20(12-
    18)25-16(4)28/h6-10,12-15
    ,22H,11H2,1-5H3,(H,25,28)
    (H,26,30)/t15-,22+/m0/s1;
    UIHJJMSWZNYBQU-OYHNWAKOSA-N
    CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(
    cc12)c3cccc(NC(C)=O)c3; C[C@H]1C[C@H](c2
    cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)
    OC(C)C; CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(
    C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3; CC1CC
    (c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(
    =O)OC(C)C
    propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
    10502
    8J3
    1 C35 H50 O3 InChI=1S/C35H50O3/c1-22(6
    -4-8-33(38)35-19-24-14-25
    (20-35)16-26(15-24)21-35)
    30-11-12-31-27(7-5-13-34(
    30,31)3)9-10-28-17-29(36)
    18-32(37)23(28)2/h9-10,22
    ,24-26,29-33,36-38H,2,5-7
    ,11-21H2,1,3H3/b27-9+,28-
    10-/t22-,24-,25+,26-,29-,
    30-,31+,32+,33+,34-,35-/m
    1/s1;
    RKVGVUCXMUXZTG-JQIDRQNQSA-N
    C[C@H](CC#C[C@@H](C12CC3CC(C1)CC(C3)C2)O
    )[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C/6\C
    [C@H](C[C@@H](C6=C)O)O)C; C[C@H](CC#C[C@
    H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5
    C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O
    )C/6=C; CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)
    C4CCC5C4(CCCC5=CC=C6CC(CC(C6=C)O)O)C; C[
    CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]
    4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](
    O)C6=C
    (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    10503
    8J4
    CHEMBL4117695
    8 C20 H23 N3 O InChI=1S/C20H23N3O/c1-3-1
    4-8-16(12-22-2)10-18(9-14
    )24-13-15-4-5-17-6-7-20(2
    1)23-19(17)11-15/h4-11,22
    H,3,12-13H2,1-2H3,(H2,21,
    23);
    OCTNSHZDWVJCQD-UHFFFAOYSA-N
    CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1; c3
    1nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3; CC
    c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNC
    7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
    10504
    8J6
    CHEMBL4088619
    1 C24 H29 N3 S InChI=1S/C24H29N3S/c1-23(
    2)14-20(15-24(3,4)27-23)2
    5-22-26-21(16-28-22)19-12
    -8-11-18(13-19)17-9-6-5-7
    -10-17/h5-13,16,20,27H,14
    -15H2,1-4H3,(H,25,26);
    SFPHCJXSQMJICI-UHFFFAOYSA-N
    CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4
    ccccc4)C; CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)
    c3cccc(c3)c4ccccc4
    4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine
    10505
    8J7
    CHEMBL4117027
    2 C20 H23 N3 InChI=1S/C20H23N3/c1-14-1
    0-20(21)23-19-12-16(8-9-1
    8(14)19)7-6-15-4-3-5-17(1
    1-15)13-22-2/h3-5,8-12,22
    H,6-7,13H2,1-2H3,(H2,21,2
    3);
    VJMAXFIJCSRVHO-UHFFFAOYSA-N
    c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3; C
    NCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1; Cc1c
    c(nc2c1ccc(c2)CCc3cccc(c3)CNC)N
    4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
    10506
    8J8
    CHEMBL4081869
    4 C27 H32 N2 O4 InChI=1S/C27H32N2O4/c1-19
    -22(11-8-12-24(19)21-9-6-
    5-7-10-21)18-33-23-15-26(
    31-3)25(27(16-23)32-4)17-
    28-13-14-29-20(2)30/h5-12
    ,15-16,28H,13-14,17-18H2,
    1-4H3,(H,29,30);
    OYNIISWIMDFFAF-UHFFFAOYSA-N
    Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNCC
    NC(=O)C)OC; COc1cc(OCc2cccc(c2C)c3ccccc3
    )cc(OC)c1CNCCNC(C)=O
    ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
    10507
    8J9
    CHEMBL5077796
    3 C25 H32 N2 O6 InChI=1S/C25H32N2O6/c1-2-
    3-9-20(26-21(24(30)31)15-
    12-17-7-5-4-6-8-17)23(29)
    27-22(25(32)33)16-18-10-1
    3-19(28)14-11-18/h4-8,10-
    11,13-14,20-22,26,28H,2-3
    ,9,12,15-16H2,1H3,(H,27,2
    9)(H,30,31)(H,32,33)/t20-
    ,21-,22-/m0/s1;
    QJZUXIPDHISQFZ-FKBYEOEOSA-N
    CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O
    )N[C@@H](Cc2ccc(O)cc2)C(O)=O; CCCC[C@@H]
    (C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N[C@@H
    ](CCc2ccccc2)C(=O)O; CCCCC(C(=O)NC(Cc1cc
    c(cc1)O)C(=O)O)NC(CCc2ccccc2)C(=O)O; CCC
    C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH]
    (Cc2ccc(O)cc2)C(O)=O
    (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
    10508
    8JA
    2 C12 H18 N4 O5 InChI=1S/C12H18N4O5/c17-9
    (5-3-1-2-4-6-10(18)16-21)
    14-8-7-13-12(20)15-11(8)1
    9/h7,21H,1-6H2,(H,14,17)(
    H,16,18)(H2,13,15,19,20);
    XGGQCNFMILXRKW-UHFFFAOYSA-N
    C1=C(C(=O)NC(=O)N1)NC(=O)CCCCCCC(=O)NO;
    ONC(=O)CCCCCCC(=O)NC1=CNC(=O)NC1=O
    N-[2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-N'-oxidanyl-octanediamide
    10509
    8JB
    0 C8 H13 N3 O5 S InChI=1S/C8H13N3O5S/c9-3(
    7(12)13)2-17-5-1-4(16-11-
    5)6(10)8(14)15/h3-4,6H,1-
    2,9-10H2,(H,12,13)(H,14,1
    5)/t3-,4-,6-/m0/s1;
    BTLNMJRNISORTP-FKZODXBYSA-N
    C1C(ON=C1SCC(C(=O)O)N)C(C(=O)O)N; C1[C@H
    ](ON=C1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
    ; N[C@@H](CSC1=NO[C@@H](C1)[C@H](N)C(O)=
    O)C(O)=O; N[CH](CSC1=NO[CH](C1)[CH](N)C(
    O)=O)C(O)=O
    (2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
    10510
    8JC
    CHEMBL3545308
    DB11907
    ZINC000098043800
    2 C27 H28 F3 N7 O3 InChI=1S/C27H28F3N7O3/c1-
    4-24(39)32-18-6-5-7-19(14
    -18)33-25-21(27(28,29)30)
    16-31-26(35-25)34-22-9-8-
    20(15-23(22)40-3)37-12-10
    -36(11-13-37)17(2)38/h4-9
    ,14-16H,1,10-13H2,2-3H3,(
    H,32,39)(H2,31,33,34,35);
    HUFOZJXAKZVRNJ-UHFFFAOYSA-N
    CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n
    3)Nc4cccc(c4)NC(=O)C=C)C(F)(F)F; COc1cc(
    ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F
    )(F)F)N4CCN(CC4)C(C)=O
    N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
    10511
    8JD
    1 C23 H39 N7 O13 P2 S InChI=1S/C23H39N7O13P2S/c
    1-4-46-8-7-25-14(31)5-6-2
    6-21(35)18(34)23(2,3)10-4
    1-45(38,39)43-44(36,37)40
    -9-13-16(32)17(33)22(42-1
    3)30-12-29-15-19(24)27-11
    -28-20(15)30/h11-13,16-18
    ,22,32-34H,4-10H2,1-3H3,(
    H,25,31)(H,26,35)(H,36,37
    )(H,38,39)(H2,24,27,28)/t
    13-,16-,17-,18+,22-/m1/s1;
    ZYQGAGMIMDQCKA-ZSJPKINUSA-N
    CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23; CCSCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    ncnc23; Nc2ncnc3n(C1OC(C(O)C1O)COP(O)(=O
    )OP(O)(=O)OCC(C)(C(C(NCCC(NCCSCC)=O)=O)O
    )C)cnc23; CCSCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)O)O; CCSCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
    [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name);
    Ethyl Coenzyme A
    10512
    8JE
    1 C29 H24 F N3 O4 InChI=1S/C29H24FN3O4/c1-3
    3-25-10-7-20(12-22(25)16-
    32-33)27(35)19-4-2-3-17(1
    1-19)15-31-29(37)24-13-21
    (14-26(34)28(24)36)18-5-8
    -23(30)9-6-18/h2-14,16,27
    ,34-36H,15H2,1H3,(H,31,37
    )/t27-/m0/s1;
    AYTCJOWSEKPFCS-MHZLTWQESA-N
    Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4c
    c(cc(O)c4O)c5ccc(F)cc5)c3; Cn1c2ccc(cc2c
    n1)[C@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)
    c5ccc(cc5)F)O; Cn1c2ccc(cc2cn1)C(c3cccc(
    c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O; C
    n1ncc2cc(ccc12)[C@@H](O)c3cccc(CNC(=O)c4
    cc(cc(O)c4O)c5ccc(F)cc5)c3
    5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
    10513
    8JF
    CHEMBL4463391
    1 C18 H17 N3 O InChI=1S/C18H17N3O/c1-11-
    6-4-7-14(12(11)2)18-15-8-
    5-9-19-16(15)10-17(21-18)
    20-13(3)22/h4-10H,1-3H3,(
    H,20,21,22);
    PKMWVRXJFLQNGE-UHFFFAOYSA-N
    c2cnc1cc(NC(=O)C)nc(c1c2)c3c(C)c(C)ccc3;
    Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C; CC
    (=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C
    N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
    10514
    8JG
    ZINC000584905379
    3 C20 H32 O4 InChI=1S/C20H32O4/c1-17-7
    -4-8-18(2,16(22)23)14(17)
    9-15(21)20-10-12(5-6-13(1
    7)20)19(3,24)11-20/h12-15
    ,21,24H,4-11H2,1-3H3,(H,2
    2,23)/t12-,13+,14+,15-,17
    +,18-,19-,20-/m1/s1;
    HLTDMBIYZSPLMR-ONIYAHANSA-N
    C[C]1(O)C[C]23C[CH]1CC[CH]2[C]4(C)CCC[C]
    (C)([CH]4C[CH]3O)C(O)=O; C[C@@]12CCC[C@@
    ]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)[C
    @](C4)(C)O)O)(C)C(=O)O; C43CC(O)C12CC(O)
    (C(C1)CCC2C3(C)CCCC4(C)C(=O)O)C; CC12CCC
    C(C1CC(C34C2CCC(C3)C(C4)(C)O)O)(C)C(=O)O
    ; C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(
    C)CCC[C@](C)([C@H]4C[C@H]3O)C(O)=O
    (7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic acid
    10515
    8JH
    CHEMBL4089641
    1 C19 H33 N4 O5 P InChI=1S/C19H33N4O5P/c1-1
    5(2)12-17(18(24)21-11-7-6
    -10-20)23-29(26,27)14-22-
    19(25)28-13-16-8-4-3-5-9-
    16/h3-5,8-9,15,17H,6-7,10
    -14,20H2,1-2H3,(H,21,24)(
    H,22,25)(H2,23,26,27)/t17
    -/m0/s1;
    NELYNJBBQIDLOY-KRWDZBQOSA-N
    CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)O
    Cc1ccccc1)O; CC(C)CC(C(=O)NCCCCN)NP(=O)(
    CNC(=O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(
    =O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN; CC(C)C
    [C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)
    NCCCCN
    ~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
    10516
    8JI
    4 C12 H13 N O5 InChI=1S/C12H13NO5/c14-9(
    6-7-10(15)16)13-11(12(17)
    18)8-4-2-1-3-5-8/h1-5,11H
    ,6-7H2,(H,13,14)(H,15,16)
    (H,17,18)/t11-/m0/s1;
    GQFHIYFXQQEWME-NSHDSACASA-N
    OC(=O)CCC(=O)N[CH](C(O)=O)c1ccccc1; c1cc
    c(cc1)C(C(=O)O)NC(=O)CCC(=O)O; OC(=O)CCC
    (=O)N[C@H](C(O)=O)c1ccccc1; O=C(O)CCC(=O
    )NC(C(=O)O)c1ccccc1; c1ccc(cc1)[C@@H](C(
    =O)O)NC(=O)CCC(=O)O
    N-succinyl-L-phenylglycine
    10517
    8JJ
    ZINC000584905397
    2 C30 H44 N5 O10 P InChI=1S/C30H44N5O10P/c1-
    27-7-4-8-28(2,18(27)9-19(
    36)30-10-15(5-6-17(27)30)
    29(3,40)12-30)26(39)45-46
    (41,42)43-11-16-21(37)22(
    38)25(44-16)35-14-34-20-2
    3(31)32-13-33-24(20)35/h1
    3-19,21-22,25,36-38,40H,4
    -12H2,1-3H3,(H,41,42)(H2,
    31,32,33)/t15-,16-,17+,18
    +,19-,21-,22-,25-,27+,28-
    ,29-,30-/m1/s1;
    LGCUMWKRNQUJBL-BSUNFUJCSA-N
    CC12CCCC(C1CC(C34C2CCC(C3)C(C4)(C)O)O)(C
    )C(=O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc
    7N)O)O; C[C]1(O)C[C]23C[CH]1CC[CH]2[C]4(
    C)CCC[C](C)([CH]4C[CH]3O)C(=O)O[P](O)(=O
    )OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)nc
    nc67; C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]
    34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C(=
    O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O
    5)n6cnc7c6ncnc7N)O)O; C[C@@]1(O)C[C@]23C
    [C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C
    [C@H]3O)C(=O)O[P](O)(=O)OC[C@H]5O[C@H]([
    C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67; C1C67C
    C(C1(C)O)CCC7C2(C(C(CCC2)(C)C(=O)OP(=O)(
    O)OCC5C(C(C(n3cnc4c3ncnc4N)O5)O)O)CC6O)C
    5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine
    10518
    8JL
    CHEMBL4295114
    1 C18 H14 F N O5 S InChI=1S/C18H14FNO5S/c1-2
    5-16-8-9-17(13-5-3-2-4-12
    (13)16)26(23,24)20-15-10-
    11(18(21)22)6-7-14(15)19/
    h2-10,20H,1H3,(H,21,22);
    PRQVEVLBUCMWDD-UHFFFAOYSA-N
    COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cc(ccc3F)C
    (=O)O; COc1ccc(c2ccccc12)[S](=O)(=O)Nc3c
    c(ccc3F)C(O)=O
    4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
    10519
    8JM
    CHEMBL4076247
    2 C20 H18 N4 O InChI=1S/C20H18N4O/c1-2-1
    6-17(13-5-8-18-14(9-13)10
    -23-24-18)11-22-20(21)19(
    16)12-3-6-15(25)7-4-12/h3
    -11,25H,2H2,1H3,(H2,21,22
    )(H,23,24);
    ZHYXJQQBKROZDX-UHFFFAOYSA-N
    CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc4c(c3)cn[
    nH]4; CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[n
    H]ncc4c3; c3(ncc(c1cc2c(cc1)nnc2)c(CC)c3
    c4ccc(cc4)O)N
    4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
    10520
    8JN
    1 C21 H28 N4 O3 InChI=1S/C21H28N4O3/c1-2-
    3-5-25-18(27)16-17(24(20(
    25)28)6-4-7-26)23-19(22-1
    6)21-11-13-8-14(12-21)10-
    15(21)9-13/h4,6,13-15,26H
    ,2-3,5,7-12H2,1H3,(H,22,2
    3)/b6-4+/t13-,14+,15-,21-;
    BPTHCTUXQADTJT-ZKQWZTGNSA-N
    CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C
    5)N(C1=O)C=CCO; CCCCN1C(=O)N(/C=C/CO)c2n
    c([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4;
    CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H
    ](C3)CC4C5)N(C1=O)/C=C/CO; CCCCN1C(=O)N(
    C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3
    C5)C4
    1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
    10521
    8JO
    CHEMBL4283424
    1 C18 H14 F N O5 S InChI=1S/C18H14FNO5S/c1-2
    5-16-8-9-17(13-5-3-2-4-12
    (13)16)26(23,24)20-11-6-7
    -15(19)14(10-11)18(21)22/
    h2-10,20H,1H3,(H,21,22);
    JMNUWFAOQMRPRY-UHFFFAOYSA-N
    COc1ccc(c2c1cccc2)S(=O)(=O)Nc3ccc(c(c3)C
    (=O)O)F; COc1ccc(c2ccccc12)[S](=O)(=O)Nc
    3ccc(F)c(c3)C(O)=O
    2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
    10522
    8JP
    CHEMBL4092976
    2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-3-
    15-16(13-6-9-17(23-10-13)
    20(26)22-2)11-24-19(21)18
    (15)12-4-7-14(25)8-5-12/h
    4-11,25H,3H2,1-2H3,(H2,21
    ,24)(H,22,26);
    UCYSSYGGXOFJKK-UHFFFAOYSA-N
    CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O
    )NC; CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3
    )C(=O)NC; c2(c1ccc(C(=O)NC)nc1)cnc(c(c2C
    C)c3ccc(cc3)O)N
    6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
    10523
    8JQ
    CHEMBL4089068
    1 C17 H29 N4 O5 P InChI=1S/C17H29N4O5P/c1-1
    3(2)10-15(16(22)19-9-8-18
    )21-27(24,25)12-20-17(23)
    26-11-14-6-4-3-5-7-14/h3-
    7,13,15H,8-12,18H2,1-2H3,
    (H,19,22)(H,20,23)(H2,21,
    24,25)/t15-/m0/s1;
    PVGHXKGUTYHASF-HNNXBMFYSA-N
    CC(C)C[C@@H](C(=O)NCCN)NP(=O)(CNC(=O)OCc
    1ccccc1)O; CC(C)CC(C(=O)NCCN)NP(=O)(CNC(
    =O)OCc1ccccc1)O; CC(C)C[C@H](N[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(=O)NCCN; CC(C)C[CH](
    N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN
    ~{N}-[(2~{S})-1-(2-azanylethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
    10524
    8JR
    CHEMBL4293576
    1 C18 H14 F N O5 S InChI=1S/C18H14FNO5S/c1-2
    5-15-9-10-16(12-6-3-2-5-1
    1(12)15)26(23,24)20-14-8-
    4-7-13(17(14)19)18(21)22/
    h2-10,20H,1H3,(H,21,22);
    GBWOMBQVUCUIGY-UHFFFAOYSA-N
    COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O
    )=O)c3F; COc1ccc(c2c1cccc2)S(=O)(=O)Nc3c
    ccc(c3F)C(=O)O
    2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
    10525
    8JS
    CHEMBL4209613
    ZINC000000143346
    4 C13 H12 F N3 O2 S2 InChI=1S/C13H12FN3O2S2/c1
    4-9-1-3-10(4-2-9)16-13(20
    )17-11-5-7-12(8-6-11)21(1
    5,18)19/h1-8H,(H2,15,18,1
    9)(H2,16,17,20);
    VUDOFEJVAFMLEC-UHFFFAOYSA-N
    c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F;
    c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F;
    N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
    4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
    10526
    8JT
    1 C13 H18 N O2 InChI=1S/C13H17NO2/c1-2-4
    -11(3-1)14-8-10-5-6-12-13
    (7-10)16-9-15-12/h5-7,11,
    14H,1-4,8-9H2/p+1;
    LOYZMUZNAPZSOX-UHFFFAOYSA-O
    C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2; c1cc2c(cc
    1C[NH2+]C3CCCC3)OCO2
    1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
    10527
    8JU
    4 Fe4 O S4 InChI=1S/4Fe.O.4S;
    RAQKYMZLKKCSFU-UHFFFAOYSA-N
    O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3; O1[Fe]S[F
    e]2S[Fe](S[Fe]1)S2
    FE4-S4-O CLUSTER
    10528
    8JV
    CHEMBL5075686
    3 C24 H28 N2 O5 InChI=1S/C24H28N2O5/c1-16
    -7-10-18(11-8-16)20-13-14
    -21(24(30)31)26(20)22(27)
    15-25-19(23(28)29)12-9-17
    -5-3-2-4-6-17/h2-8,10-11,
    19-21,25H,9,12-15H2,1H3,(
    H,28,29)(H,30,31)/t19-,20
    +,21-/m0/s1;
    WVLQTFUZRYRSBE-HBMCJLEFSA-N
    Cc1ccc(cc1)C2CCC(N2C(=O)CNC(CCc3ccccc3)C
    (=O)O)C(=O)O; Cc1ccc(cc1)[CH]2CC[CH](N2C
    (=O)CN[CH](CCc3ccccc3)C(O)=O)C(O)=O; Cc1
    ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CC
    c3ccccc3)C(=O)O)C(=O)O; Cc1ccc(cc1)[C@H]
    2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)
    =O)C(O)=O
    (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
    10529
    8JW
    ZINC000003181875
    1 C6 H5 F3 N2 O InChI=1S/C6H5F3N2O/c7-6(8
    ,9)3-1-4(10)5(12)11-2-3/h
    1-2H,10H2,(H,11,12);
    UKJVAYOQXPDMHO-UHFFFAOYSA-N
    C1=C(C(=O)NC=C1C(F)(F)F)N; NC1=CC(=CNC1=
    O)C(F)(F)F
    3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one
    10530
    8JX
    CHEMBL4292481
    1 C16 H19 N O5 S InChI=1S/C16H19NO5S/c1-22
    -14-9-10-15(13-7-3-2-6-12
    (13)14)23(20,21)17-11-5-4
    -8-16(18)19/h2-3,6-7,9-10
    ,17H,4-5,8,11H2,1H3,(H,18
    ,19);
    ZPHHWDJVJHTZHN-UHFFFAOYSA-N
    COc1ccc(c2c1cccc2)S(=O)(=O)NCCCCC(=O)O;
    COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O
    5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
    10531
    8JY
    2 C28 H47 O13 P InChI=1S/C28H47O13P/c1-4-
    7-10-13-16-22(30)40-27-25
    (33)23(31)24(32)26(34)28(
    27)41-42(35,36)38-19-20(1
    8-37-17-14-11-8-5-2)39-21
    (29)15-12-9-6-3/h20,31-34
    H,4-19H2,1-3H3,(H,35,36)/
    t20-/m1/s1;
    JZBYPPGRAPDSFI-HXUWFJFHSA-N
    CCCCCCOC[CH](CO[P](O)(=O)Oc1c(O)c(O)c(O)
    c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC; CCCCCCOC
    [C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1O
    C(=O)CCCCCC)OC(=O)CCCCC; CCCCCCC(=O)Oc1c
    (c(c(c(c1OP(=O)(O)OCC(COCCCCCC)OC(=O)CCC
    CC)O)O)O)O; CCCCCCC(=O)Oc1c(c(c(c(c1OP(=
    O)(O)OC[C@@H](COCCCCCC)OC(=O)CCCCC)O)O)O
    )O
    [2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate
    10532
    8JZ
    CHEMBL284391
    ZINC000001699905
    1 C6 H12 O2 InChI=1S/C6H12O2/c1-3-4-5
    -8-6(2)7/h3-5H2,1-2H3;
    DKPFZGUDAPQIHT-UHFFFAOYSA-N
    CCCCOC(=O)C; CCCCOC(C)=O; O=C(OCCCC)C butyl acetate
    10533
    8K0
    CHEMBL4285291
    1 C15 H16 Br N O4 S InChI=1S/C15H16BrNO4S/c16
    -13-8-9-14(12-6-2-1-5-11(
    12)13)22(20,21)17-10-4-3-
    7-15(18)19/h1-2,5-6,8-9,1
    7H,3-4,7,10H2,(H,18,19);
    OGTDHOOIGRXVIY-UHFFFAOYSA-N
    OC(=O)CCCCN[S](=O)(=O)c1ccc(Br)c2ccccc12
    ; c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCCCCC(=O
    )O
    5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
    10534
    8K1
    ZINC000584905492
    2 C30 H42 N5 O10 P InChI=1S/C30H42N5O10P/c1-
    27-5-4-6-28(2,17(27)8-18(
    36)30-9-14-7-15(22(27)30)
    44-29(14,3)11-30)26(39)45
    -46(40,41)42-10-16-20(37)
    21(38)25(43-16)35-13-34-1
    9-23(31)32-12-33-24(19)35
    /h12-18,20-22,25,36-38H,4
    -11H2,1-3H3,(H,40,41)(H2,
    31,32,33)/t14-,15+,16-,17
    +,18-,20-,21-,22+,25-,27-
    ,28-,29+,30+/m1/s1;
    FXLLSKDPBMRMHG-INWXLQENSA-N
    C1(C)(CCCC2(C1CC(C34C2C5CC(C3)C(C)(C4)O5
    )O)C)C(OP(O)(=O)OCC6C(O)C(O)C(O6)n7cnc8c
    7ncnc8N)=O; C[C@@]12CCC[C@@]([C@H]1C[C@H
    ]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(
    O5)C)O)(C)C(=O)OP(=O)(O)OC[C@@H]6[C@H]([
    C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O; C[C@]
    12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)
    CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=
    O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8
    c(N)ncnc78; C[C]12C[C]34C[CH]1C[CH](O2)[
    CH]3[C]5(C)CCC[C](C)([CH]5C[CH]4O)C(=O)O
    [P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7c
    nc8c(N)ncnc78; CC12CCCC(C1CC(C34C2C5CC(C
    3)C(C4)(O5)C)O)(C)C(=O)OP(=O)(O)OCC6C(C(
    C(O6)n7cnc8c7ncnc8N)O)O
    5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine
    10535
    8K2
    CHEMBL447118
    ZINC000001037567
    7 C4 H4 Cl N O2 S2 InChI=1S/C4H4ClNO2S2/c5-3
    -1-2-4(9-3)10(6,7)8/h1-2H
    ,(H2,6,7,8);
    RKLQLYBJAZBSEU-UHFFFAOYSA-N
    c1cc(sc1S(=O)(=O)N)Cl; N[S](=O)(=O)c1sc(
    Cl)cc1
    5-chloranylthiophene-2-sulfonamide
    10536
    8K3
    CHEMBL18840
    ZINC000002539813
    3 C11 H13 N3 O InChI=1S/C11H13N3O/c12-4-
    3-8-6-14-10-2-1-7(11(13)1
    5)5-9(8)10/h1-2,5-6,14H,3
    -4,12H2,(H2,13,15);
    WKZLNEWVIAGNAW-UHFFFAOYSA-N
    c1cc2c(cc1C(=O)N)c(c[nH]2)CCN; NCCc1c[nH
    ]c2ccc(cc12)C(N)=O
    3-(2-azanylethyl)-1H-indole-5-carboxamide
    10537
    8K4
    4 C22 H28 F N O2 InChI=1S/C22H28FNO2/c1-26
    -20-12-24(13-20)21(25)11-
    22(16-2-4-19(23)5-3-16)17
    -7-14-6-15(9-17)10-18(22)
    8-14/h2-5,14-15,17-18,20H
    ,6-13H2,1H3/t14-,15+,17-,
    18+,22-;
    WUEWLMUHOBWRQF-BPYUXQLRSA-N
    COC1CN(C1)C(=O)CC2(C3CC4CC(C3)CC2C4)c5cc
    c(cc5)F; CO[CH]1CN(C1)C(=O)C[C]2(C3CC4CC
    (C3)CC2C4)c5ccc(F)cc5; CO[C@H]1CN(C1)C(=
    O)C[C@@]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5;
    c1c(ccc(c1)F)C3(CC(=O)N2CC(C2)OC)C4CC5CC
    3CC(C4)C5
    2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
    10538
    8K5
    2 C8 H10 Cl N2 S InChI=1S/C8H9ClN2S/c9-7-3
    -1-6(2-4-7)5-12-8(10)11/h
    1-4H,5H2,(H3,10,11)/p+1;
    YOCWIHYZDHPSHD-UHFFFAOYSA-O
    c1cc(ccc1CSC(=[NH2+])N)Cl; NC(=[NH2+])SC
    c1ccc(Cl)cc1
    [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
    10539
    8K6
    ZINC000059592152
    23 C18 H38 InChI=1S/C18H38/c1-3-5-7-
    9-11-13-15-17-18-16-14-12
    -10-8-6-4-2/h3-18H2,1-2H3;
    RZJRJXONCZWCBN-UHFFFAOYSA-N
    CCCCCCCCCCCCCCCCCC; C(CCCCCCCCCCCCCCCC)C Octadecane;
    N-Octadecane
    10540
    8K7
    4 C22 H28 F N O3 InChI=1S/C22H28FNO3/c1-27
    -21-8-14-6-16(9-21)22(17(
    7-14)10-21,15-2-4-18(23)5
    -3-15)11-20(26)24-12-19(2
    5)13-24/h2-5,14,16-17,19,
    25H,6-13H2,1H3/t14-,16-,1
    7+,21-,22-;
    AVSPWVIWVZFZOT-GREYGWINSA-N
    COC12CC3CC(C1)C(C(C3)C2)(CC(=O)N4CC(C4)O
    )c5ccc(cc5)F; COC12CC3C[C@@H](C1)[C@@](C
    C(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)
    cc5; COC12CC3C[CH](C1)[C](CC(=O)N4C[CH](
    O)C4)([CH](C3)C2)c5ccc(F)cc5; COC12C[C@H
    ]3CC(C1)C[C@@H](C2)C3(CC(=O)N4CC(C4)O)c5
    ccc(cc5)F; c1cc(ccc1C3(CC(N2CC(O)C2)=O)C
    4CC5CC3CC(C4)(C5)OC)F
    1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
    10541
    8K8
    ZINC000101650924
    1 C21 H30 N4 O3 InChI=1S/C21H30N4O3/c1-2-
    3-5-25-18(27)16-17(24(20(
    25)28)6-4-7-26)23-19(22-1
    6)21-11-13-8-14(12-21)10-
    15(21)9-13/h13-15,26H,2-1
    2H2,1H3,(H,22,23)/t13-,14
    +,15-,21-;
    CIBIXJYFYPFMTN-FZUGUKJMSA-N
    CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C
    5)N(C1=O)CCCO; CCCCN1C(=O)N(CCCO)c2nc([n
    H]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4; CCCC
    N1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3
    )CC4C5)N(C1=O)CCCO; CCCCN1C(=O)N(CCCO)c2
    nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
    1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
    10542
    8K9
    ZINC000217438197
    2 C30 H44 N2 O3 InChI=1S/C30H44N2O3/c1-7-
    29(3,4)23-12-13-27(25(15-
    23)30(5,6)8-2)35-20-24(33
    )19-31-16-21-14-22(18-31)
    26-10-9-11-28(34)32(26)17
    -21/h9-13,15,21-22,24,33H
    ,7-8,14,16-20H2,1-6H3/t21
    -,22+,24+/m0/s1;
    ITCUJNFERKWPKY-WMTXJRDZSA-N
    CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@
    H](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC; C
    CC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(CN2CC3C
    C(C2)C4=CC=CC(=O)N4C3)O; CCC(C)(C)c1ccc(
    OC[CH](O)CN2C[CH]3C[CH](C2)C4=CC=CC(=O)N
    4C3)c(c1)C(C)(C)CC; CCC(C)(C)c1ccc(c(c1)
    C(C)(C)CC)OC[C@@H](CN2C[C@@H]3C[C@H](C2)
    C4=CC=CC(=O)N4C3)O
    (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
    10543
    8KA
    4 C27 H30 F N O3 InChI=1S/C27H30FNO3/c28-2
    3-7-3-17(4-8-23)16-1-5-20
    (6-2-16)27(13-25(31)29-14
    -24(30)15-29)21-9-18-10-2
    2(27)12-19(11-21)26(18)32
    /h1-8,18-19,21-22,24,26,3
    0,32H,9-15H2/t18-,19+,21-
    ,22+,26-,27-/m1/s1;
    FBTIGDUFOZJGFY-YRDUTZFVSA-N
    O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH
    ]4O)c5ccc(cc5)c6ccc(F)cc6; N1(CC(O)C1)C(
    =O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC
    4C5)C6)O; O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4
    CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6;
    c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C
    5O)CC(=O)N6CC(C6)O
    2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
    10544
    8KB
    ZINC000096111345
    3 C5 H11 N O2 InChI=1S/C5H11NO2/c7-5-3-
    6-1-2-8-4-5/h5-7H,1-4H2/t
    5-/m1/s1;
    AJQUDIYIICBQDR-RXMQYKEDSA-N
    C1COCC(CN1)O; O[CH]1CNCCOC1; C1COC[C@@H]
    (CN1)O; O[C@@H]1CNCCOC1
    (6~{R})-1,4-oxazepan-6-ol
    10545
    8KC
    CHEMBL5075705
    3 C27 H33 N3 O5 InChI=1S/C27H33N3O5/c1-2-
    3-12-22(29-23(26(32)33)15
    -14-18-9-5-4-6-10-18)25(3
    1)30-24(27(34)35)16-19-17
    -28-21-13-8-7-11-20(19)21
    /h4-11,13,17,22-24,28-29H
    ,2-3,12,14-16H2,1H3,(H,30
    ,31)(H,32,33)(H,34,35)/t2
    2-,23-,24-/m0/s1;
    YWBHCYRCVYEOPE-HJOGWXRNSA-N
    CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[
    CH](Cc2c[nH]c3ccccc23)C(O)=O; CCCCC(C(=O
    )NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3cccc
    c3)C(=O)O; CCCC[C@@H](C(=O)N[C@@H](Cc1c[
    nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C
    (=O)O; CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)
    =O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
    (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
    10546
    8KD
    4 C22 H29 N O3 InChI=1S/C22H29NO3/c24-19
    -12-23(13-19)20(25)11-22(
    10-14-4-2-1-3-5-14)17-6-1
    5-7-18(22)9-16(8-17)21(15
    )26/h1-5,15-19,21,24,26H,
    6-13H2/t15-,16+,17-,18+,2
    1-,22-/m0/s1;
    TUDXSLUOQMCPRD-YORQRNKESA-N
    c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5
    CC(C5)O; c1ccccc1CC3(CC(=O)N2CC(O)C2)C5C
    C4C(C(CC3C4)C5)O; O[CH]1CN(C1)C(=O)C[C]2
    (Cc3ccccc3)C4CC5CC2CC(C4)[CH]5O; O[C@H]1
    CN(C1)C(=O)C[C@@]2(Cc3ccccc3)C4CC5CC2CC(
    C4)[C@@H]5O
    2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
    10547
    8KF
    1 C20 H13 F3 N2 O2 InChI=1S/C20H13F3N2O2/c21
    -20(22,23)11-5-7-18(15(9-
    11)19(26)27)24-12-6-8-17-
    14(10-12)13-3-1-2-4-16(13
    )25-17/h1-10,24-25H,(H,26
    ,27);
    BTPUVXUBUMOBRX-UHFFFAOYSA-N
    c1ccc2c(c1)c3cc(ccc3[nH]2)Nc4ccc(cc4C(=O
    )O)C(F)(F)F; OC(=O)c1cc(ccc1Nc2ccc3[nH]c
    4ccccc4c3c2)C(F)(F)F; FC(F)(F)c1ccc(Nc2c
    c3c4ccccc4[NH]c3cc2)c(c1)C(=O)O
    2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
    10548
    8KG
    6 C21 H27 N O3 InChI=1S/C21H27NO3/c23-18
    -11-22(12-18)19(24)10-21(
    15-4-2-1-3-5-15)16-6-13-7
    -17(21)9-14(8-16)20(13)25
    /h1-5,13-14,16-18,20,23,2
    5H,6-12H2/t13-,14+,16-,17
    +,20-,21-/m1/s1;
    OAAZMUGLOXGVNH-TUOVGCFYSA-N
    c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(
    C4)C5O; c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)C
    C(=O)N5CC(C5)O; O[CH]1CN(C1)C(=O)C[C]2(C
    3CC4CC2CC(C3)[CH]4O)c5ccccc5; O[C@H]1CN(
    C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c
    5ccccc5
    2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
    10549
    8KH
    CHEMBL5092273
    2 C52 H60 F3 N9 O7 S InChI=1S/C52H60F3N9O7S/c1
    -31-45(72-30-59-31)34-11-
    9-32(10-12-34)27-58-49(70
    )42-25-37(65)29-64(42)50(
    71)46(51(2,3)4)61-43(66)8
    -6-7-19-56-47(68)35-15-13
    -33(14-16-35)36-17-18-41(
    63-22-20-62(5)21-23-63)40
    (24-36)60-48(69)38-28-57-
    44(67)26-39(38)52(53,54)5
    5/h9-18,24,26,28,30,37,42
    ,46,65H,6-8,19-23,25,27,2
    9H2,1-5H3,(H,56,68)(H,57,
    67)(H,58,70)(H,60,69)(H,6
    1,66)/t37-,42+,46-/m1/s1;
    OFNZESNEBSQKSE-BQGOKDIQSA-N
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCNC(=O)
    c4ccc(cc4)c5ccc(c(c5)NC(=O)C6=CNC(=O)C=C
    6C(F)(F)F)N7CCN(CC7)C)O; Cc1c(scn1)c2ccc
    (cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=
    O)CCCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)C
    6=CNC(=O)C=C6C(F)(F)F)N7CCN(CC7)C)O; CN1
    CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F
    )(F)F)c4ccc(cc4)C(=O)NCCCCC(=O)N[CH](C(=
    O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scn
    c7C)C(C)(C)C; CN1CCN(CC1)c2ccc(cc2NC(=O)
    C3=CNC(=O)C=C3C(F)(F)F)c4ccc(cc4)C(=O)NC
    CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(
    =O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
    N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;
    Homer (chemical degrader probe)
    10550
    8KI
    1 C12 H20 N2 O6 InChI=1S/C12H20N2O6/c1-6-
    3-4-20-12(9(17)11(2,19)5-
    15)10(18)13-7(6)8(16)14-1
    2/h6-7,9,15,17,19H,3-5H2,
    1-2H3,(H,13,18)(H,14,16)/
    t6-,7-,9-,11-,12-/m0/s1;
    BXNDMHSEWSMSNI-USYUNJQESA-N
    CC1CCOC2(C(=O)NC1C(=O)N2)C(C(C)(CO)O)O;
    C[CH]1CCO[C]2(NC(=O)[CH]1NC2=O)[CH](O)[C
    ](C)(O)CO; C[C@H]1CCO[C@]2(C(=O)N[C@@H]1
    C(=O)N2)[C@H]([C@](C)(CO)O)O; C[C@H]1CCO
    [C@@]2(NC(=O)[C@H]1NC2=O)[C@@H](O)[C@@](
    C)(O)CO
    (1S,5S,6S)-5-methyl-1-[(1S,2S)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
    10551
    8KK
    CHEMBL4099785
    1 C18 H31 N4 O5 P InChI=1S/C18H31N4O5P/c1-1
    4(2)11-16(17(23)20-10-6-9
    -19)22-28(25,26)13-21-18(
    24)27-12-15-7-4-3-5-8-15/
    h3-5,7-8,14,16H,6,9-13,19
    H2,1-2H3,(H,20,23)(H,21,2
    4)(H2,22,25,26)/t16-/m0/s
    1;
    YXKYWNUEXNHFHI-INIZCTEOSA-N
    CC(C)CC(C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccc
    cc1)O; CC(C)C[C@@H](C(=O)NCCCN)NP(=O)(CN
    C(=O)OCc1ccccc1)O; CC(C)C[C@H](N[P](O)(=
    O)CNC(=O)OCc1ccccc1)C(=O)NCCCN; CC(C)C[C
    H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC
    CN
    ~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
    10552
    8KL
    CHEMBL1187414
    ZINC000040428704
    1 C31 H28 N2 O4 InChI=1S/C31H28N2O4/c1-34
    -28-10-9-22-16-27-24-18-3
    0-29(36-20-37-30)17-23(24
    )11-14-33(27)19-25(22)31(
    28)35-15-5-13-32-12-4-7-2
    1-6-2-3-8-26(21)32/h2-4,6
    -10,12,16-19H,5,11,13-15,
    20H2,1H3/q+2;
    NCXCLFQYKFLSTH-UHFFFAOYSA-N
    COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cc
    cc5)CCc6c3cc7c(c6)OCO7; COc1ccc2cc3c4cc5
    OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc6
    7
    9-O-3'-quinolinium propylberberine
    10553
    8KM
    1 C18 H18 N2 O2 S InChI=1S/C18H18N2O2S/c1-1
    3-2-4-14(5-3-13)12-23(21,
    22)20-17-9-8-16(11-19)18(
    10-17)15-6-7-15/h2-5,8-10
    ,15,20H,6-7,12H2,1H3;
    PVSUTUAFYDGUTJ-UHFFFAOYSA-N
    Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3
    )cc1; C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=
    O)=O)C#N; Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(
    c2)C3CC3)C#N
    N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide
    10554
    8KN
    CHEMBL4084283
    1 C20 H33 N4 O7 P InChI=1S/C20H33N4O7P/c1-1
    4(2)11-17(18(25)23-16(19(
    26)27)9-6-10-21)24-32(29,
    30)13-22-20(28)31-12-15-7
    -4-3-5-8-15/h3-5,7-8,14,1
    6-17H,6,9-13,21H2,1-2H3,(
    H,22,28)(H,23,25)(H,26,27
    )(H2,24,29,30)/t16-,17-/m
    0/s1;
    WVIBWHYQVPNZPE-IRXDYDNUSA-N
    CC(C)CC(C(=O)NC(CCCN)C(=O)O)NP(=O)(CNC(=
    O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)N[C@@H
    ](CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
    ; CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc
    1)C(=O)N[CH](CCCN)C(O)=O; CC(C)C[C@H](N[
    P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](
    CCCN)C(O)=O
    (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
    10555
    8KO
    1 C16 H25 N3 O4 InChI=1S/C16H25N3O4/c1-10
    (2)8-13(15(21)19-23)18-16
    (22)14(20)12(17)9-11-6-4-
    3-5-7-11/h3-7,10,12-14,20
    ,23H,8-9,17H2,1-2H3,(H,18
    ,22)(H,19,21)/t12-,13+,14
    +/m1/s1;
    PDGKGKXSTPZBJG-RDBSUJKOSA-N
    CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1cc
    ccc1)C(=O)NO; CC(C)C[CH](NC(=O)[CH](O)[C
    H](N)Cc1ccccc1)C(=O)NO; CC(C)CC(C(=O)NO)
    NC(=O)C(C(Cc1ccccc1)N)O; CC(C)C[C@@H](C(
    =O)NO)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
    (2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide
    10556
    8KP
    1 C18 H20 N2 O2 S InChI=1S/C18H20N2O2S/c1-4
    -16-10-17(9-14(3)18(16)11
    -19)20-23(21,22)12-15-7-5
    -13(2)6-8-15/h5-10,20H,4,
    12H2,1-3H3;
    JJJGFSNVNAZOCI-UHFFFAOYSA-N
    CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C
    #N; CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(c
    c2)C
    N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
    10557
    8KQ
    2 C20 H17 F3 N2 O2 InChI=1S/C20H17F3N2O2/c21
    -20(22,23)11-5-7-18(15(9-
    11)19(26)27)24-12-6-8-17-
    14(10-12)13-3-1-2-4-16(13
    )25-17/h1-5,7,9,12,24-25H
    ,6,8,10H2,(H,26,27)/t12-/
    m1/s1;
    XHQVLQUSWZJCCC-GFCCVEGCSA-N
    c1ccc2c(c1)c3c([nH]2)CCC(C3)Nc4ccc(cc4C(
    =O)O)C(F)(F)F; OC(=O)c1cc(ccc1N[CH]2CCc3
    [nH]c4ccccc4c3C2)C(F)(F)F; FC(F)(F)c1ccc
    (NC2Cc3c4ccccc4[NH]c3CC2)c(c1)C(=O)O; c1
    ccc2c(c1)c3c([nH]2)CC[C@H](C3)Nc4ccc(cc4
    C(=O)O)C(F)(F)F; OC(=O)c1cc(ccc1N[C@@H]2
    CCc3[nH]c4ccccc4c3C2)C(F)(F)F
    2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
    10558
    8KR
    1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-9(
    2)8-12(13(18)17-20)16-14(
    19)15-11-7-5-4-6-10(11)3/
    h4-7,9,12,20H,8H2,1-3H3,(
    H,17,18)(H2,15,16,19)/t12
    -/m1/s1;
    YFYYARIPVYPKOB-GFCCVEGCSA-N
    Cc1ccccc1NC(=O)NC(CC(C)C)C(=O)NO; CC(C)C
    [CH](NC(=O)Nc1ccccc1C)C(=O)NO; CC(C)C[C@
    @H](NC(=O)Nc1ccccc1C)C(=O)NO; Cc1ccccc1N
    C(=O)N[C@H](CC(C)C)C(=O)NO
    (2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxidanyl-pentanamide
    10559
    8KS
    CHEMBL4281879
    14 C28 H22 O4 InChI=1S/C28H22O4/c29-27(
    30)25-23(19-11-3-1-4-12-1
    9)26(24(25)20-13-5-2-6-14
    -20)28(31)32-22-17-9-15-1
    8-10-7-8-16-21(18)22/h1-1
    7,23-26H,(H,29,30)/t23-,2
    4-,25-,26-/m0/s1;
    NVOKBONTLOAJKA-CQJMVLFOSA-N
    OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2
    )C(=O)Oc3cccc4ccccc34)c5ccccc5; C3(C(Oc1
    cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5
    ccccc5; OC(=O)[CH]1[CH]([CH]([CH]1c2cccc
    c2)C(=O)Oc3cccc4ccccc34)c5ccccc5; c1ccc(
    cc1)C2C(C(C2C(=O)Oc3cccc4c3cccc4)c5ccccc
    5)C(=O)O; c1ccc(cc1)[C@H]2C([C@@H](C2C(=
    O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
    (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
    10560
    8KT
    ZINC000022067291
    0 C9 H5 F3 N2 O2 InChI=1S/C9H5F3N2O2/c10-9
    (11,12)8(13-14-8)6-3-1-5(
    2-4-6)7(15)16/h1-4H,(H,15
    ,16);
    CZPAJVBVULSLGG-UHFFFAOYSA-N
    OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F; c1cc(c
    cc1C(=O)O)C2(N=N2)C(F)(F)F
    4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid
    10561
    8KU
    1 C26 H25 Cl N4 O5 S InChI=1S/C26H25ClN4O5S/c2
    7-17-7-2-4-10-20(17)37-14
    -21(32)31-11-5-8-18(31)24
    -29-22(23(33)26(35)30-24)
    25(34)28-13-16-12-15-6-1-
    3-9-19(15)36-16/h1-4,6-7,
    9-10,16,18,33H,5,8,11-14H
    2,(H,28,34)(H,29,30,35)/t
    16-,18-/m0/s1;
    DAFZALMPATYNDF-WMZOPIPTSA-N
    c1ccc2c(c1)CC(O2)CNC(=O)C3=C(C(=O)NC(=N3
    )C4CCCN4C(=O)CSc5ccccc5Cl)O; OC1=C(N=C(N
    C1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)
    NC[C@@H]4Cc5ccccc5O4; OC1=C(N=C(NC1=O)[C
    H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC[CH]4Cc
    5ccccc5O4; C3(=O)C(O)=C(C(=O)NCC2Cc1cccc
    c1O2)N=C(N3)C4CCCN4C(CSc5ccccc5Cl)=O; c1
    ccc2c(c1)C[C@H](O2)CNC(=O)C3=C(C(=O)NC(=
    N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O
    2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide;
    SRI-30027
    10562
    8KV
    ZINC000584905513
    1 C19 H19 N3 O3 InChI=1S/C19H19N3O3/c1-13
    (21-19(23)22-15-6-4-3-5-7
    -15)14-8-9-16(17(10-14)24
    -2)18-11-20-12-25-18/h3-1
    3H,1-2H3,(H2,21,22,23)/t1
    3-/m0/s1;
    UDNLNRJCNHAFEZ-ZDUSSCGKSA-N
    COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3cccc
    c3; c3(NC(NC(C)c1cc(OC)c(cc1)c2cnco2)=O)
    ccccc3; COc1cc(ccc1c2ocnc2)[CH](C)NC(=O)
    Nc3ccccc3; CC(c1ccc(c(c1)OC)c2cnco2)NC(=
    O)Nc3ccccc3; C[C@@H](c1ccc(c(c1)OC)c2cnc
    o2)NC(=O)Nc3ccccc3
    N-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N'-phenylurea
    10563
    8KW
    CHEMBL228126
    ZINC000004098623
    1 C15 H16 O3 InChI=1S/C15H16O3/c1-18-1
    4-9-11(8-13(16)10-14)6-7-
    12-4-2-3-5-15(12)17/h2-5,
    8-10,16-17H,6-7H2,1H3;
    IUMFLNFLJUUODE-UHFFFAOYSA-N
    COc1cc(O)cc(CCc2ccccc2O)c1; COc1cc(cc(c1
    )O)CCc2ccccc2O
    3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
    10564
    8KX
    CHEMBL3335789
    ZINC000072194202
    1 C21 H12 F3 N O6 S InChI=1S/C21H12F3NO6S/c22
    -21(23,24)10-5-7-11(8-6-1
    0)25-32(30,31)15-9-14-16(
    20(29)19(15)28)18(27)13-4
    -2-1-3-12(13)17(14)26/h1-
    9,25,28-29H;
    XKVNBCMGEUDKNP-UHFFFAOYSA-N
    c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O
    )(=O)Nc4ccc(cc4)C(F)(F)F; Oc1c(O)c(cc2C(
    =O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc
    4)C(F)(F)F
    3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
    10565
    8KY
    ZINC000584905503
    11 C21 H23 Cl N2 O4 InChI=1S/C21H23ClN2O4/c1-
    13(2)14-6-5-7-15(10-14)21
    (3,4)24-20(27)23-16-8-9-1
    7(22)18(11-16)28-12-19(25
    )26/h5-11H,1,12H2,2-4H3,(
    H,25,26)(H2,23,24,27);
    NIAYZIDQFFFUTN-UHFFFAOYSA-N
    CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c
    (OCC(O)=O)c2; CC(=C)c1cccc(c1)C(C)(C)NC(
    =O)Nc2ccc(c(c2)OCC(=O)O)Cl; CC(c1cccc(\C
    (=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc
    2
    {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
    10566
    8KZ
    CHEMBL498917
    ZINC000006483567
    5 C15 H14 O3 InChI=1S/C15H14O3/c1-18-1
    5-9-12(8-14(17)10-15)3-2-
    11-4-6-13(16)7-5-11/h2-10
    ,16-17H,1H3/b3-2+;
    KUWZXOMQXYWKBS-NSCUHMNNSA-N
    COc1cc(cc(c1)O)/C=C/c2ccc(cc2)O; COc1cc(
    O)cc(C=Cc2ccc(O)cc2)c1; COc1cc(cc(c1)O)C
    =Cc2ccc(cc2)O; COc1cc(O)cc(/C=C/c2ccc(O)
    cc2)c1
    3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol;
    Pinostilbene
    10567
    8L0
    CHEMBL2332521
    ZINC000095587681
    1 C14 H20 Cl N3 O3 InChI=1S/C14H20ClN3O3/c1-
    9(2)6-12(13(19)18-21)17-1
    4(20)16-8-10-4-3-5-11(15)
    7-10/h3-5,7,9,12,21H,6,8H
    2,1-2H3,(H,18,19)(H2,16,1
    7,20)/t12-/m0/s1;
    RWIGPNFZQZONOD-LBPRGKRZSA-N
    CC(C)CC(C(=O)NO)NC(=O)NCc1cccc(c1)Cl; CC
    (C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO;
    CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1cccc(c1)C
    l; CC(C)C[CH](NC(=O)NCc1cccc(Cl)c1)C(=O)
    NO
    (2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    10568
    8L1
    ZINC000584905510
    31 C22 H20 Cl F3 N4 O2 S InChI=1S/C22H20ClF3N4O2S/
    c1-12(30-32)13-5-4-6-14(9
    -13)21(2,3)29-20(31)27-15
    -7-8-17(23)16(10-15)19-28
    -18(11-33-19)22(24,25)26/
    h4-11,32H,1-3H3,(H2,27,29
    ,31)/b30-12+;
    RTMPYAODZXTXJR-PNQUVVCRSA-N
    C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(
    c(c2)c3nc(cs3)C(F)(F)F)Cl; CC(=NO)c1cccc
    (c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(
    F)(F)F)Cl; C\C(=N/O)c1cccc(c1)C(C)(C)NC(
    =O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F; c1(
    cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(c
    c2)Cl)c3nc(cs3)C(F)(F)F; CC(=NO)c1cccc(c
    1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C
    (F)(F)F
    N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
    10569
    8L2
    CHEMBL4074127
    1 C18 H29 N4 O7 P InChI=1S/C18H29N4O7P/c1-1
    2(2)8-14(16(23)21-15(9-19
    )17(24)25)22-30(27,28)11-
    20-18(26)29-10-13-6-4-3-5
    -7-13/h3-7,12,14-15H,8-11
    ,19H2,1-2H3,(H,20,26)(H,2
    1,23)(H,24,25)(H2,22,27,2
    8)/t14-,15-/m0/s1;
    XMQOUWSDXLWVTQ-GJZGRUSLSA-N
    CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1
    )C(=O)N[C@@H](CN)C(O)=O; CC(C)C[CH](N[P]
    (O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CN)C
    (O)=O; CC(C)CC(C(=O)NC(CN)C(=O)O)NP(=O)(
    CNC(=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)N
    [C@@H](CN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc
    1)O
    (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
    10570
    8L3
    CHEMBL4559828
    10 C18 H20 Cl2 N2 O InChI=1S/C18H20Cl2N2O/c19
    -16-4-3-14(10-17(16)20)11
    -18(5-8-21-9-6-18)13-23-1
    5-2-1-7-22-12-15/h1-4,7,1
    0,12,21H,5-6,8-9,11,13H2;
    DFIMBYYXCVFOEJ-UHFFFAOYSA-N
    c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl;
    Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
    3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
    10571
    8L4
    ZINC000584905504
    40 C17 H19 Cl N4 O2 InChI=1S/C17H19ClN4O2/c1-
    17(2,12-5-3-4-11(10-12)15
    (19)22-24)21-16(23)20-14-
    8-6-13(18)7-9-14/h3-10,24
    H,1-2H3,(H2,19,22)(H2,20,
    21,23);
    NZOIAPIDYRJDOM-UHFFFAOYSA-N
    CC(C)(c1cccc(c1)C(=N)NO)NC(=O)Nc2ccc(cc2
    )Cl; CC(C)(NC(=O)Nc1ccc(Cl)cc1)c2cccc(c2
    )C(=N)NO; [H]/N=C(/c1cccc(c1)C(C)(C)NC(=
    O)Nc2ccc(cc2)Cl)\NO; C(=N)(\c1cccc(c1)C(
    C)(C)NC(Nc2ccc(Cl)cc2)=O)NO
    3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide
    10572
    8L5
    1 C16 H27 N4 O5 P InChI=1S/C16H27N4O5P/c1-1
    2(2)8-14(15(21)18-10-17)2
    0-26(23,24)11-19-16(22)25
    -9-13-6-4-3-5-7-13/h3-7,1
    2,14H,8-11,17H2,1-2H3,(H,
    18,21)(H,19,22)(H2,20,23,
    24)/t14-/m0/s1;
    ZWHZNGLEKAHTFA-AWEZNQCLSA-N
    CC(C)CC(C(=O)NCN)NP(=O)(CNC(=O)OCc1ccccc
    1)O; CC(C)C[C@@H](C(=O)NCN)NP(=O)(CNC(=O
    )OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)CNC
    (=O)OCc1ccccc1)C(=O)NCN; CC(C)C[C@H](N[P
    ](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCN; NCNC
    (=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1
    N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide
    10573
    8L6
    12 C30 H42 O9 InChI=1S/C30H42O9/c1-16-1
    3-22(38-24(33)17(16)2)26(
    5,34)30(36)12-11-28(35)20
    -14-23-29(39-23)9-6-7-21(
    32)25(29,4)19(20)8-10-27(
    28,30)15-37-18(3)31/h19-2
    0,22-23,34-36H,6-15H2,1-5
    H3/t19-,20+,22-,23+,25-,2
    6-,27+,28+,29+,30+/m0/s1;
    PLMVDZBEQUQDAZ-NWMHWCAESA-N
    CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@@]2(CC
    [C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]
    6([C@@]4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)C
    ; CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C
    3CC5C6(C4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)
    C; CC(=O)OC[C]12CC[CH]3[CH](C[CH]4O[C]45
    CCCC(=O)[C]35C)[C]1(O)CC[C]2(O)[C](C)(O)
    [CH]6CC(=C(C)C(=O)O6)C; CC(=O)OC[C@]12CC
    [C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]3
    5C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@@H]6
    CC(=C(C)C(=O)O6)C; CC=1CC(OC(=O)C=1C)C(C
    )(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3
    CCC12COC(C)=O
    Physachenolide C
    10574
    8L7
    ZINC000584905509
    21 C24 H30 Cl N3 O5 InChI=1S/C24H30ClN3O5/c1-
    13(2)14-6-5-7-15(10-14)24
    (3,4)28-23(32)26-16-8-9-1
    7(25)18(11-16)27-22-21(31
    )20(30)19(12-29)33-22/h5-
    11,19-22,27,29-31H,1,12H2
    ,2-4H3,(H2,26,28,32)/t19-
    ,20-,21-,22+/m1/s1;
    RGENKIJBZZZCQP-YSFYHYPLSA-N
    CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2
    )N[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
    l; CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(C
    l)c(N[CH]3O[CH](CO)[CH](O)[CH]3O)c2; CC(
    =C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[
    C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2; c1(c
    ccc(c1)\C(=C)C)C(C)(NC(Nc3ccc(Cl)c(NC2OC
    (C(C2O)O)CO)c3)=O)C; CC(=C)c1cccc(c1)C(C
    )(C)NC(=O)Nc2ccc(c(c2)NC3C(C(C(O3)CO)O)O
    )Cl
    N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine
    10575
    8L8
    ZINC000584905500
    2 C21 H24 O5 InChI=1S/C21H24O5/c22-13-
    18-20(24)21(25)19(23)17(2
    6-18)8-4-5-14-9-11-16(12-
    10-14)15-6-2-1-3-7-15/h1-
    7,9-12,17-25H,8,13H2/b5-4
    -/t17-,18-,19-,20-,21-/m1
    /s1;
    LCHHZYSXLCTOOA-HUGGVCKESA-N
    c1ccc(cc1)c2ccc(cc2)/C=C\C[C@@H]3[C@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[CH]1O[
    CH](CC=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O
    )[CH]1O; OC[C@H]1O[C@H](C\C=C/c2ccc(cc2)
    c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O; c1c
    cc(cc1)c2ccc(cc2)C=CCC3C(C(C(C(O3)CO)O)O
    )O
    (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol
    10576
    8L9
    CHEMBL4440358
    9 C20 H14 Br Cl2 F N2 O6 S2 InChI=1S/C20H14BrCl2FN2O6
    S2/c1-10-4-17(24)16(21)9-
    18(10)26-34(31,32)19-3-2-
    13(8-15(19)20(27)28)25-33
    (29,30)14-6-11(22)5-12(23
    )7-14/h2-9,25-26H,1H3,(H,
    27,28);
    MJYYUGUIBHEWRX-UHFFFAOYSA-N
    Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=
    O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O; Cc1cc(
    c(cc1NS(=O)(=O)c2ccc(cc2C(=O)O)NS(=O)(=O
    )c3cc(cc(c3)Cl)Cl)Br)F
    5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
    10577
    8LA
    ZINC000584905491
    24 C24 H29 Cl N2 O6 InChI=1S/C24H29ClN2O6/c1-
    13(2)14-6-5-7-15(10-14)24
    (3,4)27-23(31)26-16-8-9-1
    7(25)18(11-16)32-22-21(30
    )20(29)19(12-28)33-22/h5-
    11,19-22,28-30H,1,12H2,2-
    4H3,(H2,26,27,31)/t19-,20
    -,21-,22+/m1/s1;
    DGCHEIBDGDMRPM-YSFYHYPLSA-N
    CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c
    (O[CH]3O[CH](CO)[CH](O)[CH]3O)c2; CC(=C)
    c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OC3C(
    C(C(O3)CO)O)O)Cl; CC(=C)c1cccc(c1)C(C)(C
    )NC(=O)Nc2ccc(c(c2)O[C@@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O)Cl; CC(=C)c1cccc(c1)C(C
    )(C)NC(=O)Nc2ccc(Cl)c(O[C@H]3O[C@H](CO)[
    C@@H](O)[C@H]3O)c2; c3(C(C)(C)NC(=O)Nc1c
    cc(c(c1)OC2C(O)C(O)C(CO)O2)Cl)cccc(c3)/C
    (C)=C
    N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
    10578
    8LB
    CHEMBL4071227
    1 C21 H35 N4 O7 P InChI=1S/C21H35N4O7P/c1-1
    5(2)12-18(19(26)24-17(20(
    27)28)10-6-7-11-22)25-33(
    30,31)14-23-21(29)32-13-1
    6-8-4-3-5-9-16/h3-5,8-9,1
    5,17-18H,6-7,10-14,22H2,1
    -2H3,(H,23,29)(H,24,26)(H
    ,27,28)(H2,25,30,31)/t17-
    ,18-/m0/s1;
    QNYUXDGTIPHQBZ-ROUUACIJSA-N
    CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NP(=O)(CNC(
    =O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)C
    NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(O)=O
    ; CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1cccc
    c1)C(=O)N[C@@H](CCCCN)C(O)=O; CC(C)C[C@@
    H](C(=O)N[C@@H](CCCCN)C(=O)O)NP(=O)(CNC(
    =O)OCc1ccccc1)O
    (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid
    10579
    8LC
    ZINC000169538413
    1 C22 H28 N2 O6 InChI=1S/C22H28N2O6/c25-1
    7-11-7-9-15(19(17)27)21(2
    9)23-13-5-3-1-2-4-6-14-24
    -22(30)16-10-8-12-18(26)2
    0(16)28/h7-12,25-28H,1-6,
    13-14H2,(H,23,29)(H,24,30
    );
    DREKRZFIOMALFJ-UHFFFAOYSA-N
    Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O
    )c1O; c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=
    O)c2cccc(c2O)O
    N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
    10580
    8LD
    1 C4 H2 O3 InChI=1S/C4H2O3/c5-1-3-7-
    4-2-6/h5-6H;
    QFHUYNIAGZXZMU-UHFFFAOYSA-N
    C(#COC#CO)O; OC#COC#CO 2,2'-oxydi(ethyn-1-ol)
    10581
    8LE
    4 C14 H20 N5 O9 P InChI=1S/C14H20N5O9P/c1-1
    4(2,23)13(22)28-29(24,25)
    26-3-6-8(20)9(21)12(27-6)
    19-5-18-7-10(15)16-4-17-1
    1(7)19/h4-6,8-9,12,20-21,
    23H,3H2,1-2H3,(H,24,25)(H
    2,15,16,17)/t6-,8-,9-,12-
    /m1/s1;
    WJCYMTFWIDDQPQ-WOUKDFQISA-N
    CC(C)(O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)(
    O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3c(N)ncnc23; CC(C)(C(=O)OP(=O)
    (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O; CC
    (C)(C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2ncnc3N)O)O)O
    [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate
    10582
    8LF
    CHEMBL4757633
    2 C21 H15 N O6 S InChI=1S/C21H15NO6S/c1-11
    -6-8-12(9-7-11)29(27,28)2
    2-16-10-15-17(21(26)20(16
    )25)19(24)14-5-3-2-4-13(1
    4)18(15)23/h2-10,22,25-26
    H,1H3;
    VUFVNHBHOYPKGQ-UHFFFAOYSA-N
    Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O
    )c4ccccc4C3=O; Cc1ccc(cc1)[S](=O)(=O)Nc2
    cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
    ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
    10583
    8LG
    CHEMBL287899
    ZINC000012243851
    4 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-2-1
    -3-6-5(4)8/h1-3,7H,(H,6,8
    );
    GGOZGYRTNQBSSA-UHFFFAOYSA-N
    Oc1cccnc1O; c1cc(c(nc1)O)O pyridine-2,3-diol
    10584
    8LH
    1 C14 H20 N5 O9 P InChI=1S/C14H20N5O9P/c1-6
    (2-20)14(23)28-29(24,25)2
    6-3-7-9(21)10(22)13(27-7)
    19-5-18-8-11(15)16-4-17-1
    2(8)19/h4-7,9-10,13,20-22
    H,2-3H2,1H3,(H,24,25)(H2,
    15,16,17)/t6-,7-,9-,10-,1
    3-/m1/s1;
    GTYNBQPSEMILMN-KWGHVAAJSA-N
    C[CH](CO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23; C[C@H](CO)
    C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)O; CC(CO)C(=O)OP(=
    O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; C[
    C@H](CO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
    [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{R})-2-methyl-3-oxidanyl-propanoate
    10585
    8LI
    ZINC000103530168
    0 C9 H11 N O4 S InChI=1S/C9H11NO4S/c1-4(2
    )3-5(11)7-10-6(9(13)15)8(
    12)14-7/h4,13,15H,3H2,1-2
    H3/b9-6-;
    FLVNOAQHCBMATF-TWGQIWQCSA-N
    O=C1OC(=N\C1=C(/S)O)C(=O)CC(C)C; CC(C)CC
    (=O)C1=N\C(=C(O)/S)C(=O)O1; CC(C)CC(=O)C
    1=N/C(=C(/O)\S)/C(=O)O1; CC(C)CC(=O)C1=N
    C(=C(O)S)C(=O)O1
    (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one
    10586
    8LJ
    0 C5 H7 N O2 InChI=1S/C5H7NO2/c7-5(8)4
    -2-1-3-6-4/h1,3-4,6H,2H2,
    (H,7,8)/t4-/m0/s1;
    NXOIMAMHRHDCFR-BYPYZUCNSA-N
    OC(=O)[C@@H]1CC=CN1; C1C=CN[C@@H]1C(=O)O
    ; C1C=CNC1C(=O)O; C(=O)(O)C1NC=CC1; OC(=
    O)[CH]1CC=CN1
    (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
    10587
    8LK
    CHEMBL607859
    ZINC000043771835
    6 C12 H15 N3 O4 InChI=1S/C12H15N3O4/c1-6-
    2-7-4-15(12(18)14-11(7)13
    -6)10-3-8(17)9(5-16)19-10
    /h2,4,8-10,16-17H,3,5H2,1
    H3,(H,13,14,18)/t8-,9+,10
    +/m0/s1;
    NMRPZKUERWKZCL-IVZWLZJFSA-N
    CC1=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H]([C@
    H](O3)CO)O; CC1=CC2=CN([C@H]3C[C@H](O)[C
    @@H](CO)O3)C(=O)N=C2N1; CC1=CC2=CN([CH]3
    C[CH](O)[CH](CO)O3)C(=O)N=C2N1; CC1=CC2=
    CN(C(=O)N=C2N1)C3CC(C(O3)CO)O
    Pyrrolo-dC;
    3-[(2R,4S,5R)-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;
    6-Methyl-3-(beta-D-2-deoxyribofuranosyl)pyrrolo[2,3-d]pyrimidin-2-one;
    N-Pyrrolo-2'-deoxycytidine
    10588
    8LL
    2 C22 H34 N2 O4 S InChI=1S/C22H34N2O4S/c1-4
    -5-6-7-15-27-17-18-28-16-
    14-23-29(25,26)22-13-9-10
    -19-20(22)11-8-12-21(19)2
    4(2)3/h8-13,23H,4-7,14-18
    H2,1-3H3;
    ZQDZHRAPTBKCCR-UHFFFAOYSA-N
    CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)
    C; CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc
    12)N(C)C
    5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
    10589
    8LM
    4 C21 H26 N4 O8 InChI=1S/C21H26N4O8/c1-10
    (2)20(30)22-14-17(29)15(1
    9(21(31)32)33-18(14)16(28
    )13(27)9-26)25-8-12(23-24
    -25)11-6-4-3-5-7-11/h3-8,
    10,13-14,16-18,26-29H,9H2
    ,1-2H3,(H,22,30)(H,31,32)
    /t13-,14-,16-,17-,18-/m1/
    s1;
    HLCFXRXMEMQOHX-RTKZEXODSA-N
    CC(C)C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@@
    H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc
    3)O; CC(C)C(=O)NC1C(C(=C(OC1C(C(CO)O)O)C
    (=O)O)n2cc(nn2)c3ccccc3)O; CC(C)C(=O)N[C
    H]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(
    O)=O)n2cc(nn2)c3ccccc3; CC(C)C(=O)N[C@@H
    ]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)C
    O)C(O)=O)n2cc(nn2)c3ccccc3; C(=O)(NC1C(O
    )C(=C(C(O)=O)OC1C(C(CO)O)O)n3cc(c2ccccc2
    )nn3)C(C)C
    2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c acid
    10590
    8LN
    CHEMBL3823007
    ZINC000584905497
    1 C20 H21 Cl N8 InChI=1S/C20H21ClN8/c1-13
    -16(12-29(27-13)14-5-7-22
    -8-6-14)25-20-24-10-15(21
    )19(26-20)17-11-23-18-4-2
    -3-9-28(17)18/h2-4,9-12,1
    4,22H,5-8H2,1H3,(H,24,25,
    26);
    JVFLXTNKVBOVBS-UHFFFAOYSA-N
    Cc1c(cn(n1)C2CCNCC2)Nc3ncc(c(n3)c4cnc5n4
    cccc5)Cl; Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4
    ccccn34)C5CCNCC5
    5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
    10591
    8LO
    1 C17 H27 N3 O3 InChI=1S/C17H27N3O3/c1-5-
    12-8-7-9-13(6-2)15(12)19-
    17(22)18-14(10-11(3)4)16(
    21)20-23/h7-9,11,14,23H,5
    -6,10H2,1-4H3,(H,20,21)(H
    2,18,19,22)/t14-/m1/s1;
    ISOSJSYJSANOPI-CQSZACIVSA-N
    CCc1cccc(c1NC(=O)N[C@H](CC(C)C)C(=O)NO)C
    C; CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O
    )NO; CCc1cccc(c1NC(=O)NC(CC(C)C)C(=O)NO)
    CC; CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(
    =O)NO
    (2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    10592
    8LP
    CHEMBL4065018
    1 C27 H23 N3 O3 InChI=1S/C27H23N3O3/c31-2
    6-15-25-22(17-29(26)16-20
    -8-3-1-4-9-20)18-30(27(32
    )28-25)23-12-7-13-24(14-2
    3)33-19-21-10-5-2-6-11-21
    /h1-15,17H,16,18-19H2,(H,
    28,32);
    BHMKGMWMMMZMJN-UHFFFAOYSA-N
    c1ccc(cc1)CN2C=C3CN(C(=O)NC3=CC2=O)c4ccc
    c(c4)OCc5ccccc5; O=C1NC2=CC(=O)N(Cc3cccc
    c3)C=C2CN1c4cccc(OCc5ccccc5)c4; N5C=2C(=
    CN(Cc1ccccc1)C(C=2)=O)CN(c3cccc(c3)OCc4c
    cccc4)C5=O
    6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione
    10593
    8LQ
    1 C14 H20 N5 O9 P InChI=1S/C14H20N5O9P/c1-6
    (20)2-8(21)28-29(24,25)26
    -3-7-10(22)11(23)14(27-7)
    19-5-18-9-12(15)16-4-17-1
    3(9)19/h4-7,10-11,14,20,2
    2-23H,2-3H2,1H3,(H,24,25)
    (H2,15,16,17)/t6-,7+,10+,
    11+,14+/m0/s1;
    ZNHASVNGLACCHV-LTOLZBHSSA-N
    C[C@H](O)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[CH
    ](O)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CC(CC(=O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O; C
    [C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
    [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate
    10594
    8LR
    ZINC000113321194
    4 C8 H16 O7 InChI=1S/C8H16O7/c9-1-2-1
    4-8-7(13)6(12)5(11)4(3-10
    )15-8/h4-13H,1-3H2/t4-,5-
    ,6+,7+,8+/m1/s1;
    SMORULFPMBCEPX-HEIBUPTGSA-N
    O(CCO)C1OC(C(O)C(O)C1O)CO; C(COC1C(C(C(C
    (O1)CO)O)O)O)O; OCCO[CH]1O[CH](CO)[CH](O
    )[CH](O)[CH]1O; C(CO[C@@H]1[C@H]([C@H]([
    C@@H]([C@H](O1)CO)O)O)O)O; OCCO[C@H]1O[C
    @H](CO)[C@@H](O)[C@H](O)[C@@H]1O
    2-hydroxyethyl alpha-D-mannopyranoside;
    2-hydroxyethyl alpha-D-mannoside;
    2-hydroxyethyl D-mannoside;
    2-hydroxyethyl mannoside
    10595
    8LS
    1 C29 H25 F N4 O3 InChI=1S/C29H25FN4O3/c1-1
    8-12-20-9-10-25(28-22(30)
    8-5-11-31-28)37-26(20)14-
    24(18)34-17-21-16-33(15-1
    9-6-3-2-4-7-19)27(35)13-2
    3(21)32-29(34)36/h2-8,11-
    12,14,16,25H,9-10,13,15,1
    7H2,1H3/t25-/m1/s1;
    IHLUBSALJUDYDX-RUZDIDTESA-N
    Cc1cc2CC[CH](Oc2cc1N3CC4=CN(Cc5ccccc5)C(
    =O)CC4=NC3=O)c6ncccc6F; Cc1cc2CC[C@@H](O
    c2cc1N3CC4=CN(Cc5ccccc5)C(=O)CC4=NC3=O)c
    6ncccc6F; Cc1cc2c(cc1N3CC4=CN(C(=O)CC4=N
    C3=O)Cc5ccccc5)OC(CC2)c6c(cccn6)F; Cc1cc
    2c(cc1N3CC4=CN(C(=O)CC4=NC3=O)Cc5ccccc5)
    O[C@H](CC2)c6c(cccn6)F; c51CCC(Oc1cc(N4C
    C3=CN(Cc2ccccc2)C(CC3=NC4=O)=O)c(C)c5)c6
    c(cccn6)F
    6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
    10596
    8LT
    CHEMBL5208218
    2 C27 H37 N O7 S InChI=1S/C27H37NO7S/c1-18
    (2)12-13-27(23-11-10-22(3
    6(5,32)33)14-24(23)35-19(
    3)17-29)25(30)16-28(26(27
    )31)15-20-6-8-21(34-4)9-7
    -20/h6-11,14,18-19,25,29-
    30H,12-13,15-17H2,1-5H3/t
    19-,25-,27+/m0/s1;
    QQVYMLIPGZJSRF-YDOVEJIGSA-N
    CC(C)CCC1(C(CN(C1=O)Cc2ccc(cc2)OC)O)c3cc
    c(cc3OC(C)CO)S(=O)(=O)C; C[C@@H](CO)Oc1c
    c(ccc1[C@@]2([C@H](CN(C2=O)Cc3ccc(cc3)OC
    )O)CCC(C)C)S(=O)(=O)C; COc1ccc(CN2C[CH](
    O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)
    [S](C)(=O)=O)cc1; COc1ccc(CN2C[C@H](O)[C
    @](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[
    S](C)(=O)=O)cc1
    (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
    10597
    8LU
    1 C28 H31 Cl F2 N6 O4 InChI=1S/C28H31ClF2N6O4/c
    29-20-13-18(4-5-21(20)31)
    34-27-19-14-23(35-28(39)2
    4-3-1-7-37(24)26(38)16-30
    )25(15-22(19)32-17-33-27)
    41-10-2-6-36-8-11-40-12-9
    -36/h4-5,13-15,17,24H,1-3
    ,6-12,16H2,(H,35,39)(H,32
    ,33,34)/t24-/m1/s1;
    NMRZVTKIRUUAHS-XMMPIXPASA-N
    FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F
    )c(Cl)c4)ncnc3cc2OCCCN5CCOCC5; c1cc(c(cc
    1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)[C
    @H]5CCCN5C(=O)CF)Cl)F; FCC(=O)N1CCC[CH]1
    C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC
    CCN5CCOCC5; c1cc(c(cc1Nc2c3cc(c(cc3ncn2)
    OCCCN4CCOCC4)NC(=O)C5CCCN5C(=O)CF)Cl)F
    (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
    10598
    8LV
    2 C23 H24 N4 O4 S InChI=1S/C23H24N4O4S/c24-
    19-17(12-16-9-10-18(31-16
    )14-7-4-8-15(11-14)22(29)
    30)20(28)25-23-27(19)26-2
    1(32-23)13-5-2-1-3-6-13/h
    4,7-11,13,21,26H,1-3,5-6,
    12,24H2,(H,29,30)/t21-/m1
    /s1;
    HSMUYTKNVZBPLA-OAQYLSRUSA-N
    NC1=C(Cc2oc(cc2)c3cccc(c3)C(O)=O)C(=O)N=
    C4S[C@@H](NN14)C5CCCCC5; c1(C(O)=O)cccc(
    c1)c5oc(CC=3C(N=C4SC(C2CCCCC2)NN4C=3N)=O
    )cc5; NC1=C(Cc2oc(cc2)c3cccc(c3)C(O)=O)C
    (=O)N=C4S[CH](NN14)C5CCCCC5; c1cc(cc(c1)
    C(=O)O)c2ccc(o2)CC3=C(N4C(=NC3=O)SC(N4)C
    5CCCCC5)N; c1cc(cc(c1)C(=O)O)c2ccc(o2)CC
    3=C(N4C(=NC3=O)S[C@@H](N4)C5CCCCC5)N
    3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid
    10599
    8LW
    CHEMBL4098824
    1 C22 H17 N3 O3 InChI=1S/C22H17N3O3/c1-12
    -10-17-18(24(3)22(28)23(1
    7)2)11-16(12)25-20(26)14-
    8-4-6-13-7-5-9-15(19(13)1
    4)21(25)27/h4-11H,1-3H3;
    WNTOXMAGPDYDCR-UHFFFAOYSA-N
    CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O
    )c45)c(C)cc12; Cc1cc2c(cc1N3C(=O)c4cccc5
    c4c(ccc5)C3=O)N(C(=O)N2C)C
    2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
    10600
    8LX
    ZINC000033972993
    3 C24 H24 N4 O5 S InChI=1S/C24H24N4O5S/c1-2
    8(21-14-22(26-15-25-21)33
    -19-9-7-17(31-2)8-10-19)1
    1-12-32-18-5-3-16(4-6-18)
    13-20-23(29)27-24(30)34-2
    0/h3-10,14-15,20H,11-13H2
    ,1-2H3,(H,27,29,30)/t20-/
    m0/s1;
    CHHXEZSCHQVSRE-FQEVSTJZSA-N
    CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3c
    c(ncn3)Oc4ccc(cc4)OC; CN(CCOc1ccc(cc1)CC
    2C(=O)NC(=O)S2)c3cc(ncn3)Oc4ccc(cc4)OC;
    COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[CH]4SC
    (=O)NC4=O)cc3)cc1; COc1ccc(Oc2cc(ncn2)N(
    C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc1
    (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;
    Lobeglitazone

    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)(download the PDF file).
    • 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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