INF
  Mrv0541 02231217362D          

 17 17  0  0  0  0            999 V2000
    1.1060   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3915    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.0118    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  5  1  0  0  0  0
  2 17  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
  6  7  2  0  0  0  0
  6  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
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04316

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=IOFPEOPOAMOMBE-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.894924854101408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
224.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.559734395

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
224.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.094803813712312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.798396888665321

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93901609392396

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
55.001400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-[(N-Hydroxyamino)Carbonyl]Phenylalanine

$$$$