Mrv1909 11232018372D          

 11  9  0  0  0  0            999 V2000
   -1.4173    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.0895    0.0000 Cl  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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003067

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO.ClH/c1-7(9)5-4-6-8(2,3)10;/h7,10H,4-6,9H2,1-3H3;1H

> <INCHI_KEY>
JZNBMCOSOXIZJB-UHFFFAOYSA-N

> <FORMULA>
C8H20ClNO

> <MOLECULAR_WEIGHT>
181.7

> <EXACT_MASS>
181.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0527189304981273

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22011597754106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-methylheptan-2-ol hydrochloride

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.8200569153333332

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.53074041884456

> <JCHEM_PKA_STRONGEST_BASIC>
10.430803367326943

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
43.79789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptaminol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003067

> <NAME>
Heptaminol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13574

> <DRUG_NAME>
Heptaminol

> <CAS_NUMBER>
543-15-7

> <UNII>
XB3RM40HIR

$$$$