67313626
  -OEChem-10051722523D

 41 41  0     1  0  0  0  0  0999 V2000
    1.1021   -2.2781    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.4643   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -0.0829    0.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.6430   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.1229    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -1.2761   -0.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    1.8742   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    0.9357    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.2478   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.7980   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    0.0887   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -1.0000   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -0.1526    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    0.5631   -0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5616   -0.5566   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    0.2908    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    2.0882   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0796    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.7497   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.6851   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.7505   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    1.0537   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589    0.0268   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.6426    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.5912    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.4606    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.0211    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.6433   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.3558   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    1.6386   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.5004   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.0069    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    0.3161   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -0.7216   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.7865    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.5543    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    2.4220    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    2.4136   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    2.6102   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    0.2601    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.0853    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUHBBYPXWKYKKR-GXFFZTMASA-N/SDF?record_type=3d

> <SMILES>
C[C@H](N)C1=CC=C(C=C1)[C@H](O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/t10-,13+/m0/s1

> <INCHI_KEY>
KUHBBYPXWKYKKR-GXFFZTMASA-N

> <FORMULA>
C14H24N2O

> <MOLECULAR_WEIGHT>
236.359

> <EXACT_MASS>
236.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.387550858403234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-{4-[(1S)-1-aminoethyl]phenyl}-2-(tert-butylamino)ethan-1-ol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4975628120000004

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10881354510678

> <JCHEM_PKA_STRONGEST_BASIC>
9.905137982708071

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
71.96629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{4-[(1S)-1-aminoethyl]phenyl}-2-(tert-butylamino)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$