637516
  -OEChem-10051720423D

 19 19  0     1  0  0  0  0  0999 V2000
    2.3471    0.9271    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.2957    0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2883   -0.1381    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.6879   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.1033   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -1.2321    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.2509   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.0844    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1570   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.0521    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.0883   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.6299   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.7977   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.9684   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.2050    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    2.2165   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -1.9363    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.2716   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.7746    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1

> <INCHI_KEY>
WAPNOHKVXSQRPX-SSDOTTSWSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.544686985719817e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
13.702386244728203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-phenylethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6224710733333327

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.807494219723608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830020282928936

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.292699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$