26175
  -OEChem-10051719353D

 30 31  0     1  0  0  0  0  0999 V2000
    2.0066    2.2704   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    0.1041   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -2.2786    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    0.5088   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.5000    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.3154   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851    0.3580    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    1.4807    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.2997   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.9060    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0627    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.0617    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -1.0724   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.5057   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.0868   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -0.2154    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    1.4902    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.0651   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.4624    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.7740    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -1.2135   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.8673   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.2087   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.9175    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.6074   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    1.4227    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -0.1757    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -4.0270   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -2.5840   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -3.3083   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  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
M  END
> <DATABASE_ID>
DB01442

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC(C)N)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

> <INCHI_KEY>
YQYUWUKDEVZFDB-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.2417

> <EXACT_MASS>
209.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989772831431022

> <JCHEM_AVERAGE_POLARIZABILITY>
22.382674520735158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2698126836666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.989800197717996

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
55.935300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$