8166
  -OEChem-09031813173D

 37 36  0     0  0  0  0  0  0999 V2000
    7.3123   -0.8364   -0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.4246    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    0.3958   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.4994   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -0.4298   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.2767   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.4662   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -0.5704   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.3562    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.2647   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008    0.5413    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.6049    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.2702    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    0.1980    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.9659   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.1216    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.0828    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.2201   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -1.1422   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.0160    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.8792   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.9877    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    1.0399   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    1.1898    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -1.2503   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -1.1979    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.0676   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -0.9440    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    0.8958   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.9451    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    1.1135   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442    1.2648    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -1.2247    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -1.2674   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882   -0.8280    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9509    0.3911    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1825   -0.9839   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NQGIJDNPUZEBRU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$