Mrv0541 02241222222D          

 44 44  0  0  1  0            999 V2000
   10.2392   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2392   -4.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -5.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -4.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6682   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6682   -4.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3825   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9537   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -5.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105   -4.4418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -6.5042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -7.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -6.9167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -7.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -2.7919    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -3.2044    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -8.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  2  4  1  0  0  0  0
  4 13  1  1  0  0  0
  5  3  1  0  0  0  0
  5  7  1  1  0  0  0
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  6  5  1  0  0  0  0
  6 10  1  6  0  0  0
  7 35  1  0  0  0  0
 35  8  2  0  0  0  0
 35  9  1  0  0  0  0
 10 33  1  0  0  0  0
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 31 14  1  0  0  0  0
 31 15  2  0  0  0  0
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 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00502

> <DATABASE_NAME>
YMDB

> <SMILES>
OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
GXPFHIDIIMSLOF-UZAAGFTCSA-N

> <FORMULA>
C6H20O30P8

> <MOLECULAR_WEIGHT>
819.9951

> <EXACT_MASS>
819.794031396

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
51.339935606277756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5855570764413427

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320305709445602

> <JCHEM_POLAR_SURFACE_AREA>
493.6200000000001

> <JCHEM_REFRACTIVITY>
122.75820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00502

> <GENERIC_NAME>
4,5-Bis(diphospho)-1D-myo-inositol tetrakisphosphate

$$$$