Mrv1718009031813172D          

 14 13  0  0  0  0            999 V2000
    4.2794   -0.6205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  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
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14670

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3

> <INCHI_KEY>
NQGIJDNPUZEBRU-UHFFFAOYSA-N

> <FORMULA>
C12H23ClO

> <MOLECULAR_WEIGHT>
218.77

> <EXACT_MASS>
218.1437431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.950794844161727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecanoyl chloride

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.011637762666667

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.146087302752385

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.53809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecanoyl chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14670

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lauroyl chloride

> <SYNONYMS>
Dodecanoic acid, chloride; Dodecanoyl chloride; Lauric acid chloride; N-dodecanoyl chloride

$$$$