Sucrose.mol
  Mrv0541 02231218492D          

 27 29  0  0  0  0            999 V2000
    1.0409    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4386    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9257   -2.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.6715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9653   -3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 19 25  1  0  0  0  0
 19 12  1  1  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022314

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
VKGZCEJTCKHMRL-VWJPMABRSA-N

> <FORMULA>
C14H17N5O8

> <MOLECULAR_WEIGHT>
383.3135

> <EXACT_MASS>
383.107712545

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83173121059809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.871964694157729

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.267894198984809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1388685314254663

> <JCHEM_PKA_STRONGEST_BASIC>
4.584629192365606

> <JCHEM_POLAR_SURFACE_AREA>
200.14999999999998

> <JCHEM_REFRACTIVITY>
85.30290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atp - adenosine triphosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022314

> <GENERIC_NAME>
Succinyladenosine

$$$$