Mrv1652309272007372D          

 23 24  0  0  0  0            999 V2000
 9999.6522 9998.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.511910000.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.228310000.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.511910001.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2219 9998.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7916 9998.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.221910001.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.506810001.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.791610000.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.797810000.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.083310000.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.368810000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3687 9999.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0832 9998.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7978 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.221910000.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.507410000.2158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5074 9999.3907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2219 9998.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9364 9999.3907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.936410000.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0832 9998.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7977 9997.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  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
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20  1  1  1  0  0  0
 19  5  1  6  0  0  0
 18  6  1  1  0  0  0
 17  9  1  6  0  0  0
 16  7  1  1  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025677

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1

> <INCHI_KEY>
JYFOSWJYZIVJPO-YGEZULPYSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.202574720200865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.0984759566666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200014907685965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.097357092526834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
73.90270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vanillic acid 4-beta-D-glucoside

$$$$