ING
  Mrv0541 02231217232D          

 16 16  0  0  0  0            999 V2000
    1.2858    0.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5713   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04058

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=IPWQOZCSQLTKOI-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.458452673413365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.5629161223333331

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
208.2139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.178640326211042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.955318172999714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5810808738769437

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
53.23680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-[(Amino)Carbonyl]Phenylalanine

$$$$