Mrv1909 11291917062D          

 13 12  0  0  1  0            999 V2000
    2.1434    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.1290    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    3.3157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8435    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.3157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2998    4.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  3 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <DATABASE_ID>
DBSALT002207

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].N[C@@H](CC1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);/q;+1/p-1/t8-;/m0./s1

> <INCHI_KEY>
ZRVUAXXSASAVFG-QRPNPIFTSA-M

> <FORMULA>
C9H10NNaO2

> <MOLECULAR_WEIGHT>
187.174

> <EXACT_MASS>
187.06092285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.738942775337947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S)-2-amino-3-phenylpropanoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
55.9534

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002207

> <NAME>
Phenylalanine sodium

> <DRUG_DRUGBANK_ID>
DB00120

> <DRUG_NAME>
Phenylalanine

> <CAS_NUMBER>
16480-57-2

> <UNII>
M67R83MDEE

$$$$