2214
  -OEChem-10051722493D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1694    1.3316    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -1.3477    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.5751   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.1600    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.3949    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7897    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.5044   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.9494    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.8992   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.2512   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.7192    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.9492   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8443    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.2627   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.9498   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.0753    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.3198   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.8210    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.2025   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.4895   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    2.6637   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.3107   -0.0201 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  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

> <INCHI_KEY>
DFYRUELUNQRZTB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05041544941590154

> <JCHEM_AVERAGE_POLARIZABILITY>
16.942995750186867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.0696567473333332

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.559514731409475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.274969994019505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897013421414668

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.90490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$