4632
  -OEChem-10051719353D

 29 30  0     0  0  0  0  0  0999 V2000
    4.3765    0.6456    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.5774    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.1355   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.5950   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -1.0328   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.1803   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.8876    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.1031   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    0.2357    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.4689    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.5217   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    1.0652    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.6073   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.8833    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.2110   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    1.4562    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    1.3629   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.3284   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.6878    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.0643   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.4410    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -1.5722   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.8530    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.1212   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.0933    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.6790    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    2.3104   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.7450   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    1.6107   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  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
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <INCHI_KEY>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4578303420044551

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96111181175272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzoyl-5-methoxyphenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.6213622659999993

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073430637559264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848677912480104

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
65.07760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$