Mrv0541 02231216412D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03096

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03096

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Morpholinoethylamine

> <SYNONYMS>
2-Morpholinoethanamine; 4-Morpholineethanamine; beta-Aminoaethyl-morpholin; N-2-Aminoethylmorpholine; N-Aminoethylmorpholine

$$$$