Mrv1909 10071920252D          

 22 22  0  0  0  0            999 V2000
    9.4885   -0.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6158    1.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793    2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5521    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3323    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02836

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)

> <INCHI_KEY>
SPPUXULYIUEQMC-UHFFFAOYSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.434

> <EXACT_MASS>
307.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2149090024426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dibutylamino)propoxy]benzoic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
1.467946220148322

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.362425087820985

> <JCHEM_PKA_STRONGEST_BASIC>
10.350325823496027

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
90.40910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02836

> <NAME>
C-dealkyl-dronedarone

$$$$