Mrv1909 01172001312D          

 27 28  0  0  0  0            999 V2000
    2.2338   -1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001984

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2.H2O/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);1H2/b11-10+;

> <INCHI_KEY>
YUKVPQZUSANPNW-ASTDGNLGSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961105553059759

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95566932485189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide hydrate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.4776242830059205

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.086856253292172

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308886201610063

> <JCHEM_PKA_STRONGEST_BASIC>
9.952454825642205

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
105.49850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001984

> <NAME>
Panobinostat hydrate

> <DRUG_DRUGBANK_ID>
DB06603

> <DRUG_NAME>
Panobinostat

> <UNII>
D07V79Q44T

$$$$