11840929
  -OEChem-10051720393D

 28 28  0     0  0  0  0  0  0999 V2000
    4.1319   -1.1508   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.6356    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.3947   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.9581    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.3192   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.0377    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.5527   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.6346   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.1690   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.7970    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.0550    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.2239   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.8430    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.6843    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    2.2415   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    1.6123    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.2088    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.0211   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -1.8176   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.4813    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.2974   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.4702   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -1.0641   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.0195   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.8228    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9457    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.7719   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    0.3768    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=CCCCC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2

> <INCHI_KEY>
HADYAKDSDIXWOF-UHFFFAOYSA-N

> <FORMULA>
C9H17NO

> <MOLECULAR_WEIGHT>
155.2374

> <EXACT_MASS>
155.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995448305204394

> <JCHEM_AVERAGE_POLARIZABILITY>
18.49077463714478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(piperidin-4-yl)butanal

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.7993547339999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909644459007303

> <JCHEM_PKA_STRONGEST_BASIC>
10.341629143690843

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.927

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$