3293
  -OEChem-07262214083D

 35 36  0     0  0  0  0  0  0999 V2000
    3.3821   -0.3637    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    1.2989   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.4033   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.0522   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.8542    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.5048    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -0.5199    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.7059    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.6933   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.9115    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.7956    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -2.9758    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.0378    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.3916    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.4929   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.3456   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.2991   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -1.7751   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.0839    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    1.7552    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.5253    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    1.7423   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.0708   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.5032   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.9627    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.8603    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -3.5789   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -3.2532    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.2612   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    2.1647    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    1.0293   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.2138    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.2816   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -0.9071    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.0812   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  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 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16866

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$