20502764
  -OEChem-05171913593D

 34 35  0     1  0  0  0  0  0999 V2000
    3.0976   -1.6935   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    0.3141   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -1.1067   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.1326    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.3922    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -0.3158   -0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1545   -0.4119    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.8810   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.6398    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.6636    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.9079   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.4388    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.1088   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -0.1475   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    0.0769   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -1.1945    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    1.2564   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -0.7850   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    1.0462    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.6202    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    0.2386   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.6313    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.4750    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    2.9092   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.4400    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.0974   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -2.0404    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.1863    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    1.5556    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.9455   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    1.2943   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0810   -0.4174   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.1441    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8493   -1.5868   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)C=C(CC(O)C(C)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9,15,17H,8H2,1-2H3

> <INCHI_KEY>
PQTCWVBCWVAYKX-UHFFFAOYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.29

> <EXACT_MASS>
244.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.95867142666645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3459278633333334

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.64650556671977

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.320290458094146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5335012860021924

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.9233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$