Mrv1652306131722042D          

 24 23  0  0  0  0            999 V2000
    6.1875   -5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -2.9535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -1.6033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   -2.6835    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 14 20  1  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
M  END
> <DATABASE_ID>
DB11180

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCP(CCOCC)CCP(CCOCC)CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

> <INCHI_KEY>
QCWJONLQSHEGEJ-UHFFFAOYSA-N

> <FORMULA>
C18H40O4P2

> <MOLECULAR_WEIGHT>
382.462

> <EXACT_MASS>
382.240183764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.62277793995481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-bis(2-ethoxyethyl)-3,12-dioxa-6,9-diphosphatetradecane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
1.14

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.297888550352626

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
115.73339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrofosmin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11180

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetrofosmin

> <SYNONYMS>
Tetrofosmin; Tetrofosmina

> <PRODUCTS>
Myoview; Tetrofosmin

$$$$