57465250
  -OEChem-10051722533D

 25 26  0     1  0  0  0  0  0999 V2000
    2.4197   -1.6272    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.4036   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.4821    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.5994    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.4662    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.8618    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5366   -0.6132    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.4406    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.5465   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.6859    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.6510   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.6976   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -1.3242   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -0.9760    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -1.6319    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.6142    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    2.5476   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.6088   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.5383   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.5963   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -2.2068   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -1.5193   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.0196    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.3602    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -1.4496    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)C(=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3

> <INCHI_KEY>
XDEZOLVDJWWXRG-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.202

> <EXACT_MASS>
193.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.76496002183369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-(2H-1,3-benzodioxol-5-yl)propan-1-one

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.798761202

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65164603437661

> <JCHEM_PKA_STRONGEST_BASIC>
7.550731759286066

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
50.081300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylenedioxycathinone

> <JCHEM_VEBER_RULE>
0

$$$$