117
  Mrv0541 02231214272D          

 11 11  0  0  1  0            999 V2000
    5.7803    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9849   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  7  4  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  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
M  END
> <DATABASE_ID>
DB00117

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CN=CN1)C(O)=O

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

> <INCHI_KEY>
InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670259477860855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
155.1546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849972676704367

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00117

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Histidine

> <SYNONYMS>
(S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-α-amino-1H-Imidazole-4-propanoic acid; Histidine; L-(-)-Histidine; L-(−)-histidine; L-Histidin

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