MGM
  Mrv0541 02241213552D          

 29 28  0  0  0  0            999 V2000
   -4.2052    4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    4.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.1153    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.9559   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.1153    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08180

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE

$$$$