Mrv1909 07262218082D          

 16 17  0  0  0  0            999 V2000
    0.6611    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16866

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

> <INCHI_KEY>
DECIPOUIJURFOJ-UHFFFAOYSA-N

> <FORMULA>
C14H19NO

> <MOLECULAR_WEIGHT>
217.312

> <EXACT_MASS>
217.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999933435172721

> <JCHEM_AVERAGE_POLARIZABILITY>
25.927515378120574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.0028499050000006

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.14515564729768

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
69.67580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16866

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ethoxyquin

> <SYNONYMS>
6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline

$$$$