Mrv1909 02112011202D          

 21 21  0  0  0  0            999 V2000
    0.3569    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4989    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0709    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  2  0  0  0  0
  3  9  1  6  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
  6 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 21 20  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08040

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

> <INCHI_KEY>
OJCFZTVYDSKXNM-GXSJLCMTSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0118203545954991

> <JCHEM_AVERAGE_POLARIZABILITY>
29.245378550073927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.3762326103333328

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.899314302936268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8009423815922876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8635641182547569

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
73.69170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kelatorphan

> <SYNONYMS>
(3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine

$$$$