6429037
  -OEChem-10261720153D

 23 23  0     0  0  0  0  0  0999 V2000
    0.6559   -2.1754    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.2274    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.1349   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.0030    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    1.4116    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.0492   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.3024    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.3653    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.0859   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    0.3723   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.3277    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    2.3795    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.0110   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    2.2948    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -0.7925   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    0.0452    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    0.9666   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    1.2584   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.5156   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.4272   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.3896    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.2856    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -2.0116    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3

> <INCHI_KEY>
IHWFPRKZRRGTTI-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.17081310223371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)phenol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2191985566666665

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.431112734450467

> <JCHEM_PKA_STRONGEST_BASIC>
-6.042851800474868

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.04840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(prop-1-en-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$