25023881
  -OEChem-10051721223D

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   -4.2871   -3.2717    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC\C=C\CC(C\C=C\CCCCC)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+

> <INCHI_KEY>
PFKBXXKNHWTTCS-PHEQNACWSA-N

> <FORMULA>
C17H34O6P2

> <MOLECULAR_WEIGHT>
396.3958

> <EXACT_MASS>
396.183061844

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.341595123206224

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5385694158498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.0603214943333334

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.902774672332316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1475569973043784

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.18619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$