Mrv0541 02241203512D          

 16 16  0  0  0  0            999 V2000
    8.6922   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -5.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -4.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066   -3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -5.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -8.2557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -7.0181    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
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012227

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(NC(C)(C)C)C(O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3

> <INCHI_KEY>
NDPTTXIBLSWNSF-UHFFFAOYSA-N

> <FORMULA>
C13H20ClNO

> <MOLECULAR_WEIGHT>
241.757

> <EXACT_MASS>
241.123341974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.707266067144076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.975839052333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.806869891919014

> <JCHEM_PKA_STRONGEST_BASIC>
9.713845860741838

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
68.29770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0012227

> <GENERIC_NAME>
Erythrohydrobupropion

$$$$