105039
  -OEChem-10051719373D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.2030   -1.3922   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    0.7053    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.6104    0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.4879    0.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5051    0.0939   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.2911   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.8656    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -0.7403   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.6738   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.5149    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.5108   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.6869    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    1.7212    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    0.5352   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.6151   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    0.1820    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -0.5473   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.0799   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.9607    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.2971    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.5658    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.8077    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.6894   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.0498   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.4265    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.3144    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    2.6630    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    0.2003    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.1831   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    1.4994   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.1490    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.5193   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3

> <INCHI_KEY>
PVXVWWANJIWJOO-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999397926797941

> <JCHEM_AVERAGE_POLARIZABILITY>
23.46449561616798

> <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](ethyl)amine

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2168722976666664

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.220089146751718

> <JCHEM_POLAR_SURFACE_AREA>
30.490000000000002

> <JCHEM_REFRACTIVITY>
58.995300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$