1491
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    6.5270    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01491

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

> <INCHI_KEY>
SVDHSZFEQYXRDC-UHFFFAOYSA-N

> <FORMULA>
C24H31NO

> <MOLECULAR_WEIGHT>
349.509

> <EXACT_MASS>
349.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949757961498032

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54400087887586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.857537767

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.78452850628121

> <JCHEM_PKA_STRONGEST_BASIC>
9.29674526420466

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
109.41090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01491

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dipipanone

> <SYNONYMS>
Dipipanone

$$$$