3016728
  -OEChem-05171916243D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.8231   -0.1490    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    0.4644    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.3717    1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.5621   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.7531   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.2742   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.7846   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.8069   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.5674   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.0193   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.6158   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -0.9757    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.0831    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.3764   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.2873    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.7933   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.8258    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -2.4003   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.8254   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.8950   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    2.6348   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.9812    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    2.2096   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    0.6938    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.6634    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC2=CC=C(O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h1-5,7,13H,6H2,(H,14,15)

> <INCHI_KEY>
YNECZMXVHIGGSP-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.209

> <EXACT_MASS>
202.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.759703652344648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxynaphthalen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.296905540333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.782826203807153

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.311727409368709

> <JCHEM_PKA_STRONGEST_BASIC>
-5.496894327416445

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
55.79670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$