Mrv1652309042000322D          

 38 41  0  0  0  0            999 V2000
 9997.1051 9997.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8943 9997.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4041 9999.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1183 9999.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8319 9999.6859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.7455 9999.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6591 9999.6880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.3727 9999.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.799910001.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.513510002.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7999 9998.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.2312 9999.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.231210000.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.244610000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.069510000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.419410000.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.244310000.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.801310000.9262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.086810000.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.0868 9999.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.8013 9999.2762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.5158 9999.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.515810000.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0178 9999.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6053 9998.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4303 9998.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6852 9999.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3315 9999.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5246 9999.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2696 9999.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8216 9998.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6286 9998.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8835 9999.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6372 9999.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.551010000.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.744110000.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.972510000.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3516 9999.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  1  0  0  0
 18  9  1  6  0  0  0
 23 13  1  1  0  0  0
 22 12  1  6  0  0  0
 21 11  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 27  3  1  6  0  0  0
 26  2  1  1  0  0  0
 28 29  2  0  0  0  0
 33 28  1  0  0  0  0
 35 36  2  0  0  0  0
 28 36  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 29 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 38 34  1  6  0  0  0
 38 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112366

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1

> <INCHI_KEY>
WFPZSXYXPSUOPY-ROYWQJLOSA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68525373620978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-6.7725679530330645

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.107282857130618

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7298676687415737

> <JCHEM_PKA_STRONGEST_BASIC>
3.9931246302818533

> <JCHEM_POLAR_SURFACE_AREA>
311.74999999999994

> <JCHEM_REFRACTIVITY>
117.08579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp glucose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112366

> <GENERIC_NAME>
ADP-glucose

$$$$