9964150
  -OEChem-04232012163D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.4934   -1.6295   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.3662    1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -0.2471   -0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2521    0.3315    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332   -0.1093   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.8161    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.0204   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.1163    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.1473   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -0.9894    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.1424    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.2444   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.1674   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.1917    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    2.0085    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    2.3969   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.8077   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.0006    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.6889   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    2.0284   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.7704    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    0.0045    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.2414    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9-/m0/s1

> <INCHI_KEY>
MZQZXSHFWDHNOW-CBAPKCEASA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.193

> <EXACT_MASS>
152.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012975219640159264

> <JCHEM_AVERAGE_POLARIZABILITY>
16.554356450745235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-phenylpropane-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.9921361313333332

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.334429175405463

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450895035825232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0572037275798642

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.2552

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-phenylpropane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$