Mrv0541 06181311422D          
 
 10 10  0  0  0  0            999 V2000
   15.3735  -12.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804  -11.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6589  -12.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0881  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950  -11.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026  -12.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -10.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838  -10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01095

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2

> <INCHI_KEY>
ZFBRJUBOJXNIQM-UHFFFAOYSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7243440719173883e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
14.223738889847493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.042418835666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.564738043931843

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.8181

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01095

> <NAME>
Atropaldehyde

$$$$