447084
  -OEChem-10051720003D

 39 39  0     1  0  0  0  0  0999 V2000
    0.9071   -0.5239    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    1.1354    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    1.5744   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.1493   -1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.5268    1.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -3.1635    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.9588   -0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5612   -0.5481   -0.6450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8768    1.6020    0.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2904   -1.1748   -0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6452    0.8763    1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4924   -2.6530    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.4765    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.8093   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.1185    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377    0.4239   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -0.2895   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.1488   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.7322    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.6628    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.1015   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.2573    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -2.7848    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -3.2343   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.6087    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.8148    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    1.2911   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -2.0417   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.0992    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.8967   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.5119   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    0.4458    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.9656    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -4.1022    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    1.5043   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.1128   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.3750   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    0.0218    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3233   -0.0559   -1.0991 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 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  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 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1

> <INCHI_KEY>
RYIWDDCNJPSPRA-UVOCVTCTSA-N

> <FORMULA>
C11H22O6

> <MOLECULAR_WEIGHT>
250.2888

> <EXACT_MASS>
250.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076858409448568e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.532940026491737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5209450346666663

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20025671532575

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486907978

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.1492

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$