9859470
  -OEChem-04122322383D

 39 39  0     1  0  0  0  0  0999 V2000
   -3.1945   -0.3052   -1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.3653   -0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    2.4231    1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.0537    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.8412    0.3340 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3029   -1.1799   -0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    0.0501   -1.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    1.1944   -0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276    1.5137    0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    0.2542    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.5733   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.9513    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.3697    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.0665   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.1030    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    0.4371   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.8926   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.3989   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    0.9693    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    2.0298    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    0.5114    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -0.1141    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.4312   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.3005   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -2.3364   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -1.3405    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    0.4822    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -1.2622    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.4459   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.8807   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.8473   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    2.2006   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    1.9849    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    0.9033    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -0.8183    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -3.5398    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.5526   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -0.3579   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    1.3726   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NO4/c1-2-3-4-5-12-6-9(14)11(16)10(15)8(12)7-13/h8-11,13-16H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1

> <INCHI_KEY>
HCZQIIVHWYFIPW-UKKRHICBSA-N

> <FORMULA>
C11H23NO4

> <MOLECULAR_WEIGHT>
233.308

> <EXACT_MASS>
233.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9673378262345217

> <JCHEM_AVERAGE_POLARIZABILITY>
26.04244053350216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol

> <JCHEM_LOGP>
-0.7342275659999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032394700632862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902164508598448

> <JCHEM_PKA_STRONGEST_BASIC>
8.471548119403378

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
60.3437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$