Mrv1909 12142013522D          

 21 18  0  0  0  0            999 V2000
    1.1299   -1.1151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -1.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -4.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  8  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003132

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CCCCCC(C)N.CCCCCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)

> <INCHI_KEY>
XKUUMWKWUZRRPD-UHFFFAOYSA-N

> <FORMULA>
C14H36N2O4S

> <MOLECULAR_WEIGHT>
328.51

> <EXACT_MASS>
328.239578821

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999629197

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626313731015523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(heptan-2-amine); sulfuric acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.004152504

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.430856124035103

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
37.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuaminoheptane sulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003132

> <NAME>
Tuaminoheptane sulfate

> <DRUG_DRUGBANK_ID>
DB13238

> <DRUG_NAME>
Tuaminoheptane

> <CAS_NUMBER>
6411-75-2

> <UNII>
WZK5LN5CNW

$$$$