37801
  -OEChem-09151814553D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.8578   -1.1729   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -1.5074    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -1.3029    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    0.8323   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    0.1415   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.2006   -0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2474    0.7126    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.3270   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    2.1817    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    2.0709    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.3212   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -1.4467   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -0.3466   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920    2.7923    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -0.9328    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.0151   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.6221    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -0.0100   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.6167    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.3106    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.9531   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    2.7817    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    2.5606    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.4654   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4140   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.2295   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -0.6379   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    3.8434    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2224   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.8624    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    0.2284   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.8506    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -0.3064    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486   -2.2324    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC=CC2=C1OC=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <INCHI_KEY>
ODZUWQAFWMLWCF-UHFFFAOYSA-N

> <FORMULA>
C17H14O3

> <MOLECULAR_WEIGHT>
266.296

> <EXACT_MASS>
266.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5370156345501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenyl-1-benzofuran-7-yl)propanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.9603291463333328

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0300740038370275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9012041753391493

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
75.91740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furaprofen

> <JCHEM_VEBER_RULE>
0

$$$$