12934451
  -OEChem-02102219273D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4864   -1.0728    0.0677 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.3856   -0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -0.7797    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.5477   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.0699   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.2814   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.4240   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -0.8299   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.9228   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.3311   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.4547    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.2745    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -0.6665    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    0.9656   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.2868   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.5025   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -1.5469   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.6170   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -2.4069    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    2.6614    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.8890    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -1.9946    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5H,1,6H2,(H,12,13)

> <INCHI_KEY>
BAMWGKUPGNZGOM-UHFFFAOYSA-N

> <FORMULA>
C10H9ClO2

> <MOLECULAR_WEIGHT>
196.63

> <EXACT_MASS>
196.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990236847254843

> <JCHEM_AVERAGE_POLARIZABILITY>
19.142652506508398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)but-3-enoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.7377140653333325

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9900142993833936

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.09750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
1

$$$$