Mrv1652306281721502D          

 13 13  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   -0.0956    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    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
M  END
> <DATABASE_ID>
DBMET01506

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CO)(NC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-3-11(9-13,12-2)10-7-5-4-6-8-10/h4-8,12-13H,3,9H2,1-2H3

> <INCHI_KEY>
HRQGMPWJXQSTEH-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758329329616355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.704358767

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.684799249767241

> <JCHEM_PKA_STRONGEST_BASIC>
9.135176075761478

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
54.43070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01506

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

$$$$