SYR
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
    1.9783    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08589

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3

> <INCHI_KEY>
ZMXJAEGJWHJMGX-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.035024915076083206

> <JCHEM_AVERAGE_POLARIZABILITY>
20.608602303476886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.3578149269999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.440139009291288

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609976595460674

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
52.99060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SYRINGATE

$$$$