SC0
  Mrv0541 02241214092D          

 25 24  0  0  0  0            999 V2000
   -5.7460    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.5979    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.8311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08529

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)

$$$$