Mrv1909 05072013342D          

 13 11  0  0  0  0            999 V2000
   -0.7942   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7942   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.1761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  2  0  0  0  0
  8  4  1  0  0  0  0
  3  5  1  1  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002949

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1

> <INCHI_KEY>
CMXXUDSWGMGYLZ-XRIGFGBMSA-N

> <FORMULA>
C6H12ClN3O3

> <MOLECULAR_WEIGHT>
209.63

> <EXACT_MASS>
209.056719

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9862205224996896

> <JCHEM_AVERAGE_POLARIZABILITY>
14.83232738097756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.29344504280943

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.103187069415316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8547646114888376

> <JCHEM_PKA_STRONGEST_BASIC>
9.253406021922597

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
37.4933

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidin hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002949

> <NAME>
Histidine monohydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB00117

> <DRUG_NAME>
Histidine

> <CAS_NUMBER>
5934-29-2

> <UNII>
X573657P6P

$$$$