Mrv1718010261720032D          

 32 33  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    5.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    4.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    3.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    3.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01614

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C([H])([H])C([H])([H])C2=C1C([H])=C(OC([H])([H])C([H])([H])C([H])([H])C([H])=O)C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,7,9H,1-2,4,6,8H2,(H,14,16)

> <INCHI_KEY>
UEXWWBPDALYPLF-UHFFFAOYSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.267

> <EXACT_MASS>
233.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.14532916118816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butanal

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.2039885836666664

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.100185654133544

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.511991217783983

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186347339837072

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
65.26270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01614

> <NAME>
4-[(2-oxo-3,4- dihydro-1H-quinolin-7-yl)oxy]butanal

$$$$