5274976
  -OEChem-10051720573D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.4896    1.2403    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    2.4483   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.3251   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.4456    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.8927    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -1.6863   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.9878    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.6805   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    0.3807    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -1.8329   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    1.7681   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.1621    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.4685    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.0544    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.9229   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.1224    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -2.1171   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -1.3168    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -2.3142   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -0.2695   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.2375    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.4524   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -0.4987    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.8104    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.8697    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -1.6246   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -2.5835   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.1495   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.1617    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   -1.9315    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.7248   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -0.9649   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.0009    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    2.7986   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.7871   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.6531    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -2.8921   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -1.4701    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -3.2437   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07178

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC(O)=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

> <INCHI_KEY>
OJLYTHOKCYLPMA-UHFFFAOYSA-N

> <FORMULA>
C17H20O2

> <MOLECULAR_WEIGHT>
256.3395

> <EXACT_MASS>
256.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02858619373932665

> <JCHEM_AVERAGE_POLARIZABILITY>
29.824865304410555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-pentyl-2-phenoxyphenol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.461663726666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531247938563455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723445380780585

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$