
  Mrv0541 02241201192D          

 20 22  0  0  1  0            999 V2000
   -0.1016    0.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -1.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7108    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5528   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -2.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 12  7  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000805

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12?,13?,14+/m1/s1

> <INCHI_KEY>
HLRUKOJSWOKCPP-RYSNWHEDSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.3037

> <EXACT_MASS>
278.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.38188642020596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7263956360000006

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891804080288225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455603310049778

> <JCHEM_PKA_STRONGEST_BASIC>
5.99802750713596

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
71.6472

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-2-(5,6-dimethyl-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
