Mrv1909 02102017062D          

 12 11  0  0  0  0            999 V2000
   -3.5889    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08688

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

> <INCHI_KEY>
KYWIYKKSMDLRDC-UHFFFAOYSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.272753259588381e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6599784859607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.918796310333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933756

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Undecanone

> <SYNONYMS>
2-hendecanone; Methyl nonyl ketone; Rue ketone; Undecan-2-one

$$$$