Mrv1652305271900022D          

 31 33  0  0  1  0            999 V2000
    1.8682   -0.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -1.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -2.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8720    0.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2577   -2.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -3.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -3.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.6408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    4.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
  5  9  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022101

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1

> <INCHI_KEY>
OFBHPPMPBOJXRT-DPXQIYNJSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57213608075314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-4.787805217899403

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.999502537171297

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21756713563318

> <JCHEM_PKA_STRONGEST_BASIC>
3.805329410066009

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
96.17579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylosuccinate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022101

> <GENERIC_NAME>
Adenylsuccinic acid

$$$$