935
  Mrv0541 02231215072D          

 19 20  0  0  0  0            999 V2000
    2.0930    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -2.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  3 19  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 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  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
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017582

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)

> <INCHI_KEY>
WYWIFABBXFUGLM-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.3746

> <EXACT_MASS>
260.1888634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64030111183132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.032315205208703

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.906928467098338

> <JCHEM_PKA_STRONGEST_BASIC>
10.149300298695183

> <JCHEM_POLAR_SURFACE_AREA>
44.62

> <JCHEM_REFRACTIVITY>
79.79849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymetazoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxymetazoline

> <CAS>
1491-59-4

$$$$