447278
  -OEChem-10051721163D

 66 65  0     1  0  0  0  0  0999 V2000
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   -3.5657    0.0055    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -2.1340    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -0.0072    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    2.5236    1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    1.3664    2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5577   -2.7627   -1.4927 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3945   -2.0256   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -2.9865   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -1.3495    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.1909    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -0.1895    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7019    1.8177    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7111    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4955   -2.8843   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9141   -1.6979    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4040   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    2.5785   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    3.7079    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -2.1493   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -3.6696   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.6465   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.6902    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -3.1106   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -3.7040   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -3.3259    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -2.1753   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4094    1.5797    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    3.9341   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCO[P@@](O)(=O)OP(O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+

> <INCHI_KEY>
OEMBPHBKZPOPBN-NWLVNBMCSA-N

> <FORMULA>
C19H37NO7P2

> <MOLECULAR_WEIGHT>
453.4471

> <EXACT_MASS>
453.204525567

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.433347664002021

> <JCHEM_AVERAGE_POLARIZABILITY>
48.00426764325645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.2351421753707146

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.18799422249865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561045453223363

> <JCHEM_PKA_STRONGEST_BASIC>
9.598216878603965

> <JCHEM_POLAR_SURFACE_AREA>
116.53

> <JCHEM_REFRACTIVITY>
119.50459999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$