LDM
  Mrv0541 02231215412D          

 21 20  0  0  0  0            999 V2000
   -4.7974    0.1525    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5118    0.5650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DB01736

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)

> <INCHI_KEY>
JNGWKQJZIUZUPR-UHFFFAOYSA-N

> <FORMULA>
C17H36N2O2

> <MOLECULAR_WEIGHT>
300.4799

> <EXACT_MASS>
300.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002783109665943943

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18972356970639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.8492706476666676

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.022394518338405

> <JCHEM_PKA_STRONGEST_BASIC>
4.4645914606036

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
90.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01736

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium

> <PRODUCTS>
Gunk Getter Sanitizing

$$$$