Mrv1652304202019342D          

 40 43  0  0  0  0            999 V2000
    1.7855    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    2.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0938    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.0365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.0365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7654    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5534    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9353    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7284   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3784   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5760    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  2  0  0  0  0
  9  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  6  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 11  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  1  0  0  0
 13 36  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 24  1  0  0  0  0
 24 26  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 32 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 34 32  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 35  1  6  0  0  0
 36 39  1  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 26  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112186

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

> <INCHI_KEY>
OCOLIMYIUOUURJ-ZQSHOCFMSA-N

> <FORMULA>
C15H24N5O17P3

> <MOLECULAR_WEIGHT>
639.2956

> <EXACT_MASS>
639.038003903

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33523479899604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-6.603915203932898

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7655534743465608

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.646819020023043

> <JCHEM_PKA_STRONGEST_BASIC>
3.9861969638247627

> <JCHEM_POLAR_SURFACE_AREA>
338.05

> <JCHEM_REFRACTIVITY>
121.9962

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-ribose 2'-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112186

> <GENERIC_NAME>
ADP-ribose 2'-phosphate

$$$$