2968
  -OEChem-10051719323D

 56 55  0     0  0  0  0  0  0999 V2000
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    7.0550    0.8648   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1741   -0.9069    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB01245

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

> <INCHI_KEY>
MTCUAOILFDZKCO-UHFFFAOYSA-N

> <FORMULA>
C16H38N2

> <MOLECULAR_WEIGHT>
258.4863

> <EXACT_MASS>
258.303499226

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.941047872293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
106.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$