7249
  -OEChem-10051720273D

 19 19  0     0  0  0  0  0  0999 V2000
    2.9123   -0.4148   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.7832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    0.5542   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.1090    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    1.5658    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -1.8831    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.9274   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.0974    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.2401    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.1482   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.6130    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -2.8704   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.8290    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.8278   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    0.5382    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    2.0142    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.5392   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.0375    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.4065   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04052

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

> <INCHI_KEY>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00034236894727298386

> <JCHEM_AVERAGE_POLARIZABILITY>
13.910362933425588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46535691814138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436329497986934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.1213

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$