Mrv1909 01172001322D          

 32 33  0  0  0  0            999 V2000
    4.2172   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    1.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    0.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.8438    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001103

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2.C3H6O3/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;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;

> <INCHI_KEY>
XVDWNSFFSMWXJJ-ASTDGNLGSA-N

> <FORMULA>
C24H29N3O5

> <MOLECULAR_WEIGHT>
439.512

> <EXACT_MASS>
439.210721046

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <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; 2-hydroxypropanoic acid

> <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>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001103

> <NAME>
Panobinostat lactate

> <DRUG_DRUGBANK_ID>
DB06603

> <DRUG_NAME>
Panobinostat

> <CAS_NUMBER>
960055-56-5

> <UNII>
HN0T99OO4V

$$$$