Mrv1652309042000292D          

 10 10  0  0  0  0            999 V2000
 9999.978410000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.692810000.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.408710000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.124610000.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6928 9999.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591210000.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.923810000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1787 9999.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0037 9999.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.258610000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023173

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@H](CO)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N

> <FORMULA>
C6H11N3O

> <MOLECULAR_WEIGHT>
141.171

> <EXACT_MASS>
141.090211989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.739769318197347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.6698298503333333

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.128179925243142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384

> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
38.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HSO

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023173

> <GENERIC_NAME>
L-Histidinol

$$$$