Mrv1909 12201918492D          

 22 22  0  0  0  0            999 V2000
   -0.3535    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0686    0.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3535    0.4165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7838    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
 10  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03424

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

> <INCHI_KEY>
VGGGPCQERPFHOB-RDBSUJKOSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.3728

> <EXACT_MASS>
308.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04184137751253092

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09312195839324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.099575746176378

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53306742457628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7260025446236833

> <JCHEM_PKA_STRONGEST_BASIC>
8.348521266845225

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
82.04980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03424

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00673

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ubenimex

> <SYNONYMS>
Ubenimex; Ubenimexum

> <INTERNATIONAL_BRANDS>
Bestatin

> <SALTS>
Ubenimex hydrochloride

$$$$