8569
  -OEChem-10061700123D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.4307    0.9777   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -2.8071    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.3600    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.2717   -2.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -0.5958    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.2474    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.1367    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.4541    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.7788    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.4594    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -0.9227    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.1559   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.3101    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.2005    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.0074   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    1.0517    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.4550    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.3991   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.4809    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -1.5787    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.3920   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.1072    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.3297   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    1.4003    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    2.1178    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.2303    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.1120   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138    2.6357   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    2.8110   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.8638    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11221

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

> <INCHI_KEY>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.806725498165267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxybenzoyl)-5-methoxyphenol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.967796944333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.431421088552028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.780698074091342

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84933392935937

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
67.05850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxybenzone

> <JCHEM_VEBER_RULE>
0

$$$$