30951
  -OEChem-10051723443D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.3712    2.5320   -0.6047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.1010    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -0.3307   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.9707   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.2089    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.2378    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.2538    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.8635    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.1536    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    1.2262    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.8911    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.4197   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.0102    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.6019   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.6256   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.2710    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    1.2761    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    2.0879   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.6836    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.7293    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.3611   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.8299    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.2705    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.7567   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -0.3173   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -0.9487   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

> <INCHI_KEY>
ARHWPKZXBHOEEE-UHFFFAOYSA-N

> <FORMULA>
C11H11ClO3

> <MOLECULAR_WEIGHT>
226.66

> <EXACT_MASS>
226.0396719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.284825813457417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.788617339333333

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.705692735266783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913613057291896

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.79630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mervan

> <JCHEM_VEBER_RULE>
0

$$$$