408285
  -OEChem-10051720083D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.6325   -0.3337   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.2863    0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.0578   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -1.0231   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.3184   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.6253   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -1.3494    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.9369    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -0.4029    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.8378    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -1.0248   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.4264   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    2.2864    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.6906   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    1.6125    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.2954   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4561    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.9085    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    1.6744   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.4391    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -1.4104   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.0637   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.7629    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2

> <INCHI_KEY>
RWIVICVCHVMHMU-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.1882

> <EXACT_MASS>
130.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0031324959197858

> <JCHEM_AVERAGE_POLARIZABILITY>
14.862402490844715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.8253147946666672

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.372032307202568

> <JCHEM_POLAR_SURFACE_AREA>
38.489999999999995

> <JCHEM_REFRACTIVITY>
37.0124

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$