Mrv1652306281721472D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01505

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CO)(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3

> <INCHI_KEY>
JDCWNZJOVSBOLK-UHFFFAOYSA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.29

> <EXACT_MASS>
193.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.556418835007648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-2-phenylbutan-1-ol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.087406704333333

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678104774731828

> <JCHEM_PKA_STRONGEST_BASIC>
9.213321951197912

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
59.725400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-2-phenylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01505

> <NAME>
2-dimethylamino-2-phenylbutan-1-ol

> <UNII>
IM2T99PCL3

$$$$