MF2
  Mrv0541 02231217212D          

 21 21  0  0  0  0            999 V2000
   -1.9448   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -1.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3739   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6594    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    0.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 20  1  1  0  0  0
  3 15  1  0  0  0  0
 15  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04021

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(CCCCCCCCNC=O)C[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+

> <INCHI_KEY>
UXVBAZRPAJEAHR-GASCZTMLSA-N

> <FORMULA>
C15H30N2O2

> <MOLECULAR_WEIGHT>
270.4109

> <EXACT_MASS>
270.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9578048973875428

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43643345302446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.133580219666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.357986261083553

> <JCHEM_PKA_STRONGEST_BASIC>
8.356014890170497

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
78.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04021

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MF268

$$$$