Mrv0541 02231216122D          

 25 24  0  0  1  0            999 V2000
    3.8175    5.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    4.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    4.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6470    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    4.8308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5420    5.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    4.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7401    3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9291    5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    3.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    4.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    4.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.0003    0.0000 O   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
  2  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 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
 17 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02433

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1

> <INCHI_KEY>
InChIKey=ATILYNKCRYHYEP-YGBUUZGLSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
33.790852258815356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
415.064462851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H23NO13P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-7.001443964215462

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
415.2253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.494156745931047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7957624682247735

> <JCHEM_PKA_STRONGEST_BASIC>
5.547984619251255

> <JCHEM_POLAR_SURFACE_AREA>
248.90999999999997

> <JCHEM_REFRACTIVITY>
78.90219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

$$$$