Mrv1909 02282018352D          

 13 12  0  0  0  0            999 V2000
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04093

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

> <INCHI_KEY>
KMPQYAYAQWNLME-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>
-1.1763360960738257e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77324946203776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanal

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.875123200333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.929468576370276

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04093

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecanal

> <SYNONYMS>
n-Undecanal; Undecanal; Undecanaldehyde; Undecyl aldehyde; Undecylaldehyde; Undecylic aldehyde

$$$$