136449
  -OEChem-10051719593D

 24 23  0     0  0  0  0  0  0999 V2000
    2.8858   -1.3445    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6965   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.5946    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.3099    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.2274    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.4649    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.6729   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -0.4288   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.1183   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.2212    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.2685   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.9759    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9515   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.8728   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.8908    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.0936    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.1407   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.3087   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.3273    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    0.1772   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.0444   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.0946    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.7091   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.3031   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)

> <INCHI_KEY>
AEDIXYWIVPYNBI-UHFFFAOYSA-N

> <FORMULA>
C7H15NO

> <MOLECULAR_WEIGHT>
129.2001

> <EXACT_MASS>
129.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.077722364236362e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
15.702685221045162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.4485221790000002

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.11822683750171

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815449572120544

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
37.4968

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$