3057996
  -OEChem-09151812533D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.5419    1.3776   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.8438    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.8600    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.6294    0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2287    0.1452   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -0.3476   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.1535   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.9247    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.8552   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.4781    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.0609   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -1.4494   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.5308   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.7376    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.7516    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    0.4996    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.1068    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -0.7788   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.8894   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    1.6145   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -0.6708   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    1.7704    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    2.7115    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.2995    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.8595   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -2.3139    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -1.1574    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -1.8889    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.7334   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -0.9529   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.2513    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.2311    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.7492    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    0.4616   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.9128    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3

> <INCHI_KEY>
XKEVWMVUIDDRMC-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.3

> <EXACT_MASS>
221.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46177238498268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propan-2-yl)amine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.6334473223333337

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.306422882849787

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
63.414100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](isopropyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$