178518
  -OEChem-10051719453D

 24 25  0     0  0  0  0  0  0999 V2000
    1.0501    0.8572    2.3987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -1.9592    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -1.5167    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    0.3148   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    0.1136   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -0.7255    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.5701   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.3311    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.3112   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.5103    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    1.7852   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.7451   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    0.1241    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.5180   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.3003   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    2.3928   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.4873   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    2.7626   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    0.9196   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.2889    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.8488   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.4615   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.9780    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.3124    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01925

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H

> <INCHI_KEY>
SNGROCQMAKYWRE-UHFFFAOYSA-N

> <FORMULA>
C12H9ClO2

> <MOLECULAR_WEIGHT>
220.652

> <EXACT_MASS>
220.029107239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00919819454363413

> <JCHEM_AVERAGE_POLARIZABILITY>
21.63715603456299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.6173852109999998

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45601526070776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.032542662222369

> <JCHEM_PKA_STRONGEST_BASIC>
-6.305389544417851

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
59.96080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$