11749858
  -OEChem-10051722483D

 52 54  0     0  0  0  0  0  0999 V2000
    2.5992    0.9529    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.3277   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.1211   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617   -2.5982   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -2.4989    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.6713   -2.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    2.8085    0.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -1.5097    1.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.0384   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.6387    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.2279   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.9922    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.0395    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.6905    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.9610   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.4149    2.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -2.0903    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -1.9827   -3.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -2.1529   -2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.4622    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    3.8566    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.3479    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.3571   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    0.0660   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    1.6609    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.6176   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9214   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    0.6736    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -1.6471    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.2934   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.1706   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -2.1892   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    0.0770    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -2.9006    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -1.6778   -3.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -1.4883   -4.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -3.0635   -3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.6768   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -3.2360   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.9847   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    2.6789    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    4.6551    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    4.2535   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.7934    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.9737    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    4.1712   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -0.1761   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    2.6612    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.9224   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    0.9576    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432   -0.7545    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -3.0419    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MAUCONCHVWBMHK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)

> <INCHI_KEY>
MAUCONCHVWBMHK-UHFFFAOYSA-N

> <FORMULA>
C21H23N3O5

> <MOLECULAR_WEIGHT>
397.431

> <EXACT_MASS>
397.163770853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77271443461462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-1-benzofuran-2-carboxamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4293554534612478

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.942960482025203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826280230957142

> <JCHEM_PKA_STRONGEST_BASIC>
8.225045570750373

> <JCHEM_POLAR_SURFACE_AREA>
104.04

> <JCHEM_REFRACTIVITY>
108.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abexinostat

> <JCHEM_VEBER_RULE>
0

$$$$