Mrv1652303062018502D          

 18 17  0  0  1  0            999 V2000
    7.1463  -18.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -19.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920  -18.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3055  -19.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190  -18.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328  -19.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -20.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920  -18.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055  -20.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0190  -18.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085  -18.9133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051  -19.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950  -18.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227  -18.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7325  -17.6957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217  -16.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -17.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433  -18.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
 11  6  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  6  0  0  0
  4  3  1  0  0  0  0
  4  9  1  1  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000993

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1

> <INCHI_KEY>
YAHZABJORDUQGO-NQXXGFSBSA-N

> <FORMULA>
C5H12O11P2

> <MOLECULAR_WEIGHT>
310.0897

> <EXACT_MASS>
309.98548425

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.437500389577625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.8838290126666664

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6549995885319904

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0021606343762866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5803636984429508

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
53.345099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribulose-1,5-bisphosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20145

> <GENERIC_NAME>
D-Ribulose 1,5-bisphosphate

$$$$