27402
  -OEChem-10051719363D

 37 37  0     1  0  0  0  0  0999 V2000
   -1.3875    2.0430    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -1.8263    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -1.7956   -0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.6941    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.2657    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.9191   -0.6103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8968    0.4872    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0807    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -1.2428    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.8640    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.4595    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.9110   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.3854   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    1.0242   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    3.3989    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -3.1822    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.6251    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.0219    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -1.4190   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -2.2758    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.4933    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.8784    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.2133    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.0126   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.9604   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.1885   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -2.6977   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -1.9837   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.0635   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    1.3414   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.7579   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    4.0265    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    3.6108   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    3.6755    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.3942    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.8101    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -3.4588   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC(OC)=C(CC(C)N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3

> <INCHI_KEY>
HXJKWPGVENNMCC-UHFFFAOYSA-N

> <FORMULA>
C13H21NO2

> <MOLECULAR_WEIGHT>
223.3113

> <EXACT_MASS>
223.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988398827947256

> <JCHEM_AVERAGE_POLARIZABILITY>
26.069457531161447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.446898004666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.93499400616065

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
66.2738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$