15624
  -OEChem-10051719573D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.3474    2.0488    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.3286    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.5307    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.9531    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -1.4393    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    1.1239   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -1.2684   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.0132   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -0.7024   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.1304   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.4254    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.2932    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -2.4441    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    2.1165   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -2.1331   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.1461   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.5698   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    2.8470    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.0557   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.0064   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

> <INCHI_KEY>
QIRNGVVZBINFMX-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004616394069655838

> <JCHEM_AVERAGE_POLARIZABILITY>
14.830244346252506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.768251227333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.333687609144024

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008558135616504

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3262

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$