79781
  -OEChem-01072116263D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.7084    1.6555   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -0.6903    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.5260    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -0.3818   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.6962   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    0.5966   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -0.5809    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -0.2751   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -1.5591    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -1.6587    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.2544    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    2.6065    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.1894   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6168   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -1.2537   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.3870   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -2.4052    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.5786    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.3787   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    3.0706    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    2.1307    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    3.3848    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -2.2073   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5359   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.2104    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01617

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RIVVYJWUHXMGSK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$