Mrv1909 11291917062D          

 13 12  0  0  1  0            999 V2000
    3.0755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3973    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.3640    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  END
> <DATABASE_ID>
DBSALT001774

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ZAIZDXVMSSDZFA-QRPNPIFTSA-N

> <FORMULA>
C9H12ClNO2

> <MOLECULAR_WEIGHT>
201.65

> <EXACT_MASS>
201.0556563

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.13409825354979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanoic acid hydrochloride

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <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>
63.32

> <JCHEM_REFRACTIVITY>
45.1163

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 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>
DBSALT001774

> <NAME>
Phenylalanine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00120

> <DRUG_NAME>
Phenylalanine

> <CAS_NUMBER>
17585-69-2

> <UNII>
L6O14A5L6Q

$$$$