Mrv1652310211600552D          

 29 31  0  0  0  0            999 V2000
   -0.4768   -3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -3.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -0.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12565

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12565

> <SECONDARY_ACCESSION_NUMBERS>
DB05921

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Abexinostat

> <SYNONYMS>
Abexinostat

$$$$