Mrv1909 02212016392D          

 19 19  0  0  0  0            999 V2000
   -1.6501    0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.7078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6539   -1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6578   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -2.1390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0038   -1.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4144   -0.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 15 18  1  1  0  0  0
 14 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03338

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
NIDYWHLDTIVRJT-UJPOAAIJSA-N

> <FORMULA>
C13H26O6

> <MOLECULAR_WEIGHT>
278.3419

> <EXACT_MASS>
278.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.0768584095096565e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.0049539996237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(heptyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.36819229533333375

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
68.35119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03338

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptyl glucoside

> <SYNONYMS>
1-Heptyl beta-D-glucoside; Heptyl beta-D-glucopyranoside; Heptyl glucoside; n-Heptyl beta-D-glucopyranoside; n-Heptyl beta-D-glucoside

$$$$