Mrv1572004091615482D          

 51 46  0  0  0  0            999 V2000
   -9.5290   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9322    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3731   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3085    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4376   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9053    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5935   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    0.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    3.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021    0.1498    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    1.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    3.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.1498    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446   -4.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -4.4706    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19  9  1  0  0  0  0
 20  6  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 42 41  1  0  0  0  0
 43 29  1  0  0  0  0
 43 33  1  0  0  0  0
 44 30  1  0  0  0  0
 44 34  1  0  0  0  0
 45 31  1  0  0  0  0
 45 35  1  0  0  0  0
 46 32  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
 48 40  1  0  0  0  0
 48 42  1  0  0  0  0
M  ISO  1  51  98
M  END
> <DATABASE_ID>
DB09160

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[98Tc].CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/2C18H40O4P2.2H2O.Tc/c2*1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4;;;/h2*5-18H2,1-4H3;2*1H2;/i;;;;1+1

> <INCHI_KEY>
HBJYDUADMKVTGP-RCUQKECRSA-N

> <FORMULA>
C36H84O10P4Tc

> <MOLECULAR_WEIGHT>
898.86

> <EXACT_MASS>
898.408712589

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
45.51937378856576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(6,9-bis(2-ethoxyethyl)-3,12-dioxa-6,9-diphosphatetradecane) (⁹⁸Tc)technetium dihydrate

> <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>
8.297888550352624

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
115.73339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(tetrofosmin) (⁹⁸Tc)technetium dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09160

> <SECONDARY_ACCESSION_NUMBERS>
DB09505

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m tetrofosmin

> <SYNONYMS>
Tc-99m tetrofosmin; Technetium (99mTc) tetrofosmin; Technetium Tc 99m tetrofosmin; Technetium-99 tetrofosmin

$$$$