11318
  -OEChem-02112000243D

 20 21  0     0  0  0  0  0  0999 V2000
   -1.4461   -2.1173   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.1610    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.4560   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.8056   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.8899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.2613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    0.1793   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.5244   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.0688    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.2763    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    2.9475    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -2.4980    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.3065    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    2.3017   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.8346    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.5601    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -2.6595   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.6500    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H

> <INCHI_KEY>
NXPPAOGUKPJVDI-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009055527954039803

> <JCHEM_AVERAGE_POLARIZABILITY>
16.401054634685195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2-diol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489814575077249

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.039398871788492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3080951209972405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$