3604
  -OEChem-10051721593D

 44 43  0     0  0  0  0  0  0999 V2000
   -4.3643   -0.0222   -0.0070 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3644    0.0228   -0.0039 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.7669    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.7659    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.2260    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2273    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.4968    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.4955    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -0.9883    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.8936    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.8512   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    0.9880    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9378    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.8036   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -1.4059   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -1.4077    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4372   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.3735    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    0.8435    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.8956   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.8674   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.8749    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.1391   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.1498    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1340   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1524    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.5912    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -0.4063   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -1.6236   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    1.7474    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.2652    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    0.3061    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.7103   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.2346   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    1.2175   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    0.4071    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    1.6557   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.5567    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.7874    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -1.3104    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.3837    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.6650   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.1553   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -1.1672   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB08960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2

> <INCHI_KEY>
VZJFGSRCJCXDSG-UHFFFAOYSA-N

> <FORMULA>
C12H30N2

> <MOLECULAR_WEIGHT>
202.38

> <EXACT_MASS>
202.24089897

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43300966842374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[6-(trimethylazaniumyl)hexyl]azanium

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-6.64939950494349

> <ALOGPS_LOGS>
-7.09

> <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>
88.54640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$