Mrv0541 02231219082D          

 12 12  0  0  0  0            999 V2000
   14.4828   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973   -7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9118   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9118   -8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973   -8.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828   -8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7683   -7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7683   -6.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3395   -4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7684   -4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001424

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C\C=C\C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+

> <INCHI_KEY>
MHVJWSPYMHAALE-HNQUOIGGSA-N

> <FORMULA>
C9H9NO2

> <MOLECULAR_WEIGHT>
163.1733

> <EXACT_MASS>
163.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.740203306640662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(pyridin-3-yl)but-3-enoic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.10526502367571901

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.922882970980695

> <JCHEM_PKA_STRONGEST_BASIC>
4.956169427595193

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
45.527300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-pyridyl)-3-butenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001424

> <GENERIC_NAME>
4-(3-Pyridyl)-3-butenoic acid

> <SYNONYMS>
4-(3-pyridyl)-3-butenoate; 4-(3-pyridyl)-3-butenoic acid

$$$$