340
  -OEChem-10051720163D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.1056   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    1.3806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.2421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.9920   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.2818   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.2820    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.0746    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    3.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.7368    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -2.4424   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.8286   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

> <INCHI_KEY>
PGSWEKYNAOWQDF-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0025395434542380153

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727085176271174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8795365619999997

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.042315811491429

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.594384881130571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.269381942863431

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$