54459
  -OEChem-10051722483D

 27 29  0     1  0  0  0  0  0999 V2000
    0.0179    0.7789   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.8902   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.0526   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.1753    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3814   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756   -0.0512   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.5905    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4159   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    0.4620    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.5276   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.7660   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.6318    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.9554    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.4410    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.1496    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.5337   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -2.4708    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.4360    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.3925   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.3321   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.0747   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.2881    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.4469    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.6408   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.9574    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.2991    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.0046    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN=C(N1)C1COC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)

> <INCHI_KEY>
HPMRFMKYPGXPEP-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.229

> <EXACT_MASS>
204.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.07970239823503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.7689640250000002

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.618624135463097

> <JCHEM_POLAR_SURFACE_AREA>
42.85000000000001

> <JCHEM_REFRACTIVITY>
54.54900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idazoxan

> <JCHEM_VEBER_RULE>
0

$$$$