Untitled Document-6
  Mrv0541 02231219212D          

 20 21  0  0  0  0            999 V2000
    2.0652   -0.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7326   -0.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4777    0.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6527    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4668   -1.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9480   -1.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.7824    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  5  8  1  6  0  0  0
  3 17  1  6  0  0  0
  1 18  1  1  0  0  0
  2 19  1  1  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002089

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1

> <INCHI_KEY>
TTYCFBAOLXCFAB-VAPHQMJDSA-N

> <FORMULA>
C11H17N3O6

> <MOLECULAR_WEIGHT>
287.2692

> <EXACT_MASS>
287.111735291

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.153659710548624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.85220119088643

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456468815494357

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5295408048889358

> <JCHEM_PKA_STRONGEST_BASIC>
9.244859670190673

> <JCHEM_POLAR_SURFACE_AREA>
151.05999999999997

> <JCHEM_REFRACTIVITY>
64.0896

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
his-R

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002089

> <GENERIC_NAME>
N-Ribosylhistidine

> <SYNONYMS>
His-R; N(Tau)-ribosylhistidine

$$$$