62348
  -OEChem-10051722403D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0613   -1.2044   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5340   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.6566   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.0745    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.8133    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -0.3270    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.4483    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.0469   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.4453    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.9346    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -2.5917    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.8697    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.1499    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.3908    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.2699    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.0072   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -2.9246   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -2.8384    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -3.1421   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.5050   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -0.9944   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

> <INCHI_KEY>
ZENOXNGFMSCLLL-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012143346162211378

> <JCHEM_AVERAGE_POLARIZABILITY>
15.736631071013067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.7446594613333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.132846547417035

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915136507660787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.817579686041257

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
41.318

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$