5281426
  -OEChem-10261720043D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.1951    1.1738   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.1462    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.1684    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.9506   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.4417   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.1605   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -1.6360    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.4648    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -0.9321    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -0.9355    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    0.5392   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.7271    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.2465   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -2.7203    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -1.4832    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -1.4401    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.5073    0.0008 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  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  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  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(OC1=O)C([H])=C(O)C([H])=C2[H]

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

> <INCHI_KEY>
ORHBXUUXSCNDEV-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.144

> <EXACT_MASS>
162.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.369727808099249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4797942936666666

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8357602201831815

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940639034952481

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.5295

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
umbelliferone

> <JCHEM_VEBER_RULE>
0

$$$$