
  Mrv0541 02241222352D          

 20 20  0  0  0  0            999 V2000
    0.0625    2.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7625    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8875    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3194    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.9418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    0.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  6  2  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  6  0  0  0
  6  7  1  1  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003416

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1

> <INCHI_KEY>
PMCOGCVKOAOZQM-ZRTZXPPTSA-N

> <FORMULA>
C8H16N3O8P

> <MOLECULAR_WEIGHT>
313.2017

> <EXACT_MASS>
313.067501015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.409320837922355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(2-formamidoethanimidamido)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.139211972332413

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2179514527651865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225940476160587

> <JCHEM_PKA_STRONGEST_BASIC>
7.381668547772353

> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999998

> <JCHEM_REFRACTIVITY>
72.72009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FGAM

> <JCHEM_VEBER_RULE>
0

$$$$
