Mrv1909 05161920252D          

 21 22  0  0  0  0            999 V2000
   -3.9295    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3964    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05531

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC(N1CCCC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3

> <INCHI_KEY>
RYJXAZXFWIWTOJ-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.447

> <EXACT_MASS>
287.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.405535528150835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-2-(pyrrolidin-1-yl)nonan-1-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.142319252

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.8729760472277

> <JCHEM_PKA_STRONGEST_BASIC>
7.80718947577679

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
89.45370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-2-(pyrrolidin-1-yl)nonan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05531

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
alpha-Pyrrolidinononanophenone

> <SYNONYMS>
alpha-Pnp; alpha-Pyrrolidinononanophenone

$$$$