54682930
  -OEChem-10051720153D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.9136   -1.4343   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.7433   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.2582    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5939   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.7995   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3729   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    1.1401    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.6381   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.7543    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.3118    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.0744    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.7118    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    2.2175    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -2.7177   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.3212    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.7546    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -1.7109    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    3.1336   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

> <INCHI_KEY>
VXIXUWQIVKSKSA-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.144

> <EXACT_MASS>
162.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.242528371516123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.029812716333333

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.295473229551473

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043560009396393

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.440900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-coumarin

> <JCHEM_VEBER_RULE>
0

$$$$