347402
  -OEChem-10051720283D

 27 26  0     0  0  0  0  0  0999 V2000
   -4.0435    0.9009   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.1227    0.8721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.4297   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -0.5139    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.1157    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -0.9931   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.1659   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -1.1249    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.7428    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    1.0134    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.2109   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -1.4280   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.1922    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.4764    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.5170    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.1212    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.2921   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.9671   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.8424   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.7794   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -1.5057   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -1.8354    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.7647    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    0.7680   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.1354    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.3629    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.8972    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCNC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
YAUHDTOEJHVKJO-UHFFFAOYSA-N

> <FORMULA>
C8H17NO

> <MOLECULAR_WEIGHT>
143.2267

> <EXACT_MASS>
143.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0006228488764686e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98785764172863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-heptylformamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8022940393333335

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.879316005206956

> <JCHEM_PKA_STRONGEST_BASIC>
-0.994036487545011

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
42.5487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$