51634
  -OEChem-10051719143D

 36 36  0     1  0  0  0  0  0999 V2000
    3.0553   -0.6860    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    2.0017    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    3.1465   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -2.9930   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.4629   -0.8366 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9444   -1.0157   -0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093   -0.2145    0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7780    1.2749    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4025    1.8300   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993    0.9489   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.6562    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -2.5153   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.2288   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.4429    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    0.0132    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.9392   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.3423    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.4449   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.9339    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    1.3925   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.9938   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -0.1222    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.7166    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -3.0804   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -2.7118    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.7910   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.8350   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.5724    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.9423    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    3.4797   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.1118    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -1.5040    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -2.8925   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.1547    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    1.0806    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -0.5414   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  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 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
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 12 24  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

> <INCHI_KEY>
UQRORFVVSGFNRO-UTINFBMNSA-N

> <FORMULA>
C10H21NO4

> <MOLECULAR_WEIGHT>
219.278

> <EXACT_MASS>
219.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9688627787786115

> <JCHEM_AVERAGE_POLARIZABILITY>
23.948790194729046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.178796231

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032374880430774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902158855063018

> <JCHEM_PKA_STRONGEST_BASIC>
8.49299815256285

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
55.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$