448173
  -OEChem-02212011393D

 45 45  0     1  0  0  0  0  0999 V2000
   -1.5992    0.7213    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -1.0678    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -1.8127    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    0.9433   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.8016   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    3.4312   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.0297   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0018    0.4247    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4455   -1.5546    0.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8488    1.2780   -0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3773   -0.5808   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9121    2.7074    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.2150   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.7785    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0844   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -0.5137    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.3250   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3183   -0.2333    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    0.6723    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -1.1429   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368    0.4721    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -1.7461    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.3213   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.5406   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    3.2114    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    2.7345    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -0.1594   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.7943    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -0.8581    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -1.8036   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -1.7471    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    0.9176   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    1.0968    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.1732   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -3.1008   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.6194    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -1.5237   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.3964   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.3464    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    2.9717    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -1.2332   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -0.3371    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    1.6701    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    0.7763   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4217    0.2545    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03338

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$