24728635
  -OEChem-10061700023D

 38 38  0     0  0  0  0  0  0999 V2000
    2.5398    0.3773   -1.1287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -2.1510    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    2.7479   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0607    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    0.2390    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.2001    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9390    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.4716    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.3480   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.5260   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.8845   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.0504   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.5881    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.6930   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -1.4974    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -3.3036   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    3.2578    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    1.1431    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.5758    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.3945    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.7722   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7325   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -1.0060   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.5922    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.1008    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.1776   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    0.3058   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -1.5631    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -2.5156    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -1.0268    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.2829   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -0.8048    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -4.1771   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.4119    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -3.3170   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    2.5439    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    3.4997    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    4.1751    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCSC1=CC(OC)=C(CCN)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3

> <INCHI_KEY>
OLEVEPDJOFPJTF-UHFFFAOYSA-N

> <FORMULA>
C13H21NO2S

> <MOLECULAR_WEIGHT>
255.38

> <EXACT_MASS>
255.129300094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.579421611783097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.4761024493333332

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.68748772785447

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
74.29350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$