Mrv1652305271900282D          

 20 21  0  0  1  0            999 V2000
   12.1223   -7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -7.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8367   -7.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -8.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513   -9.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644   -9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8367   -8.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223   -9.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789  -10.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9789  -11.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6933  -11.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4078  -11.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4078  -10.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2657   -8.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644   -9.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644  -11.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933  -12.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223  -11.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223   -9.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933   -9.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5  7  1  0  0  0  0
  9  6  1  1  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000640

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
NGFMICBWJRZIBI-UJPOAAIJSA-N

> <FORMULA>
C13H18O7

> <MOLECULAR_WEIGHT>
286.2778

> <EXACT_MASS>
286.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.889424057181387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3657373663333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183713426774577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198710719721928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9360965919196627

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
66.9992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicin

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04151

> <GENERIC_NAME>
Salicin

$$$$