Mrv0541 01231304302D          

 22 23  0  0  0  0            999 V2000
    2.3004   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8879   -4.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7129   -4.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9678   -3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -5.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -5.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -3.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445   -2.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -4.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0625   -5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -5.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -5.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -4.2425    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  1  0  0  0
  5 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031265

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O7/c16-3-8-9(17)10(18)12(21,22-8)4-14-7(11(19)20)1-6-2-13-5-15-6/h2,5,7-10,14,16-18,21H,1,3-4H2,(H,13,15)(H,19,20)/t7-,8+,9+,10-,12?/m0/s1

> <INCHI_KEY>
UCRYORFHYVRBIO-PPNLDZOPSA-N

> <FORMULA>
C12H19N3O7

> <MOLECULAR_WEIGHT>
317.2952

> <EXACT_MASS>
317.122299977

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.050007974601645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-5.3329381208729405

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.717992841748618

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2853913277303324

> <JCHEM_PKA_STRONGEST_BASIC>
8.462954672987092

> <JCHEM_POLAR_SURFACE_AREA>
168.16

> <JCHEM_REFRACTIVITY>
70.36739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(1-Deoxy-1-fructosyl)histidine

> <CAS>
25020-13-7

$$$$