446056
  -OEChem-10311712093D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.8093    1.8795   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    3.2273    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -0.9219    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -3.0645    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -0.2375   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.1511   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.9515    0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6209    1.3006   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.4452   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    2.1300   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.8629    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.7424   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.0726    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.5327   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -1.0942    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.1251    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.7727    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    1.2215   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    2.3521   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.4137   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    1.7926    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.0685   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.3894    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -2.4654   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -1.7407    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    2.6668   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -2.4195   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -2.7178    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IOFPEOPOAMOMBE-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
[H]N(O)C(=O)N([H])[C@@H](CC1=CC=CC=C1)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-/m0/s1

> <INCHI_KEY>
IOFPEOPOAMOMBE-QMMMGPOBSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.419518662169224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.559734395

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.094803813712314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.798396888665321

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93901609392396

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
55.001400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$