Mrv1909 01072121262D          

 13 13  0  0  0  0            999 V2000
    0.7091   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  2  0  0  0  0
  6  3  2  0  0  0  0
  7 11  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01617

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(CC=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3

> <INCHI_KEY>
RIVVYJWUHXMGSK-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.851439809535883e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.770561013247228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)acetaldehyde

> <JCHEM_LOGP>
1.1370353216666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544889580750828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591003530253677

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
49.3666

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01617

> <NAME>
3,4-Dimethoxybenzeneacetaldehyde

> <UNII>
CS521IRB51

$$$$