254
  -OEChem-10051720053D

 24 25  0     0  0  0  0  0  0999 V2000
    0.7533    1.9862   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.5573    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.3806   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.1880   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.7098   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.6793   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.0948    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.0949   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.5018    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -1.8872    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.7967    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    0.0911    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.0911   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.1841    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.5419   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.1646    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.1648   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -2.8981    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.9657    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    0.1638    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.1638   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    0.3291    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    1.9960   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    2.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C(=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

> <INCHI_KEY>
YKOQAAJBYBTSBS-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00696081469335817

> <JCHEM_AVERAGE_POLARIZABILITY>
19.683880787878255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-2,3-diol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.013340534666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.547348050699602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154614348698352

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3038453641575405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
55.156000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$