122336
  -OEChem-10051719553D

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    1.7577   -1.1054   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    3.3560   -0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    4.5091    0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    2.6354    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.6376    2.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.4101    2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.5026    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -1.4073    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -0.6480   -3.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -2.0580   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -2.1731    0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -3.9466   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.1667   -0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0583    2.6812   -0.8034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0353    3.1439    0.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3157    2.3072    0.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -0.6619    0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9083   -1.1470    1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9972    0.8059    0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3753   -0.7265    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9836   -1.1010    0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0977   -0.6226   -0.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2499   -0.0434    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -1.1209   -2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.9140   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1488   -1.1527    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1166   -2.1892    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.4747   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.1992   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6070   -2.2150   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9185850531817197

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895000001

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648379743306394

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$