12824128
  -OEChem-10061700333D

 36 36  0     0  0  0  0  0  0999 V2000
    2.4276   -2.1270    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.3378    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.1275   -0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.3550    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.5642   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    0.0385   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.0386    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    0.2332   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.1901   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    1.4214   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.0347   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.4906   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.9501    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569   -0.1512    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.2267    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    2.7615   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -2.6505   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.4737    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.8195   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.8951   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.9945    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -0.7462    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -1.1553   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385    0.5695   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.8202    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -0.9298    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    3.4227    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    2.7053   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.2326   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5287   -1.2323    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -3.5899   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -1.9707   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.8696   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -0.4128    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    1.3696    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494    0.5775    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01524

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(=O)C(CCCCO)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O5/c1-8-9(6-4-5-7-14)11(16)13(18-3)12(17-2)10(8)15/h14H,4-7H2,1-3H3

> <INCHI_KEY>
KDFSPVDOISNFFO-UHFFFAOYSA-N

> <FORMULA>
C13H18O5

> <MOLECULAR_WEIGHT>
254.282

> <EXACT_MASS>
254.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.791213128585902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxybutyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.9005815843333337

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.91863944110273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9588316824985066

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
68.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxybutyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$