71899
  -OEChem-10061700293D

 34 35  0     0  0  0  0  0  0999 V2000
    0.2241   -0.7062    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4309   -0.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.9946    0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.7788    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.4540    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -0.7315    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    0.9383   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.6326   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.0429    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.3293   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.6091    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    2.6007   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    0.4100   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.9607    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698   -0.8193   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -2.0047   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    1.6357    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    1.9626   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.9072   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.6054    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.4880    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.3743    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.3014   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.8923    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    3.5311    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.0459    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    2.0315   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    3.5231   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8823   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    0.8435   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    1.3195   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -2.8912    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.8539   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -2.9618   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=CC=C1OCC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)

> <INCHI_KEY>
GFYSWQDCHLWRMQ-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.3

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.01252479813961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.131213096999999

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.25845812699594

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
64.50030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoxazolina

> <JCHEM_VEBER_RULE>
1

$$$$