1183
  Mrv0541 01241217192D          

 19 19  0  0  0  0            999 V2000
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
phenol_explorer

> <DATABASE_ID>
PE000724

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <INCHI_KEY>
InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.870100258087591

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.224511573333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
152.1473

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.0861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillin

$$$$