Mrv0541 02231220302D          

 12 12  0  0  0  0            999 V2000
   17.1758   -3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8902   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8902   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8902   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3192   -7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09086

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <INCHI_KEY>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011420507648263196

> <JCHEM_AVERAGE_POLARIZABILITY>
17.896536620818402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6105799616666663

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.7894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09086

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eugenol

> <SYNONYMS>
Eugenol

> <PRODUCTS>
AnaDent Childrens Kanka Gel; Baby Orajel Naturals Remedy for Teething Pain Relief; DenTek Eugenol; Dry Socket; Dry Socket Paste; Eugenol; Eugenol Toothache Medication; Jiffy Toothache Drops; Marshall Toothache Drops; Nuby Teething Gel; Orajel Naturals FAst Relief for Teething Pain; PainONil; Red Cross Toothache; T.R.U.E. Test Thin-Layer Rapid Use Patch Test; Total Arthritis; TotalArthritis; Walgreens Natural Eugenol/Toothache Medication with cotton pellets and tweezers; Zonalin Liquid

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