Mrv0541 02231218082D          

 35 33  0  0  0  0            999 V2000
   11.1603    1.5700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4458    0.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    4.7099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0168    1.1575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4995    5.1225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3023    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0733    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1  -1   3  -1   4   1   5   1
M  END
> <DATABASE_ID>
DB05398

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3

> <INCHI_KEY>
KMCBHFNNVRCAAH-UHFFFAOYSA-N

> <FORMULA>
C30H64N2O3

> <MOLECULAR_WEIGHT>
500.8408

> <EXACT_MASS>
500.491693924

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041597706890050823

> <JCHEM_AVERAGE_POLARIZABILITY>
34.940142879220495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide 2-(dodecyldimethylazaniumyl)acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.3862644921949223

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619250084554226

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
103.505

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05398

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
C31G

$$$$