Mrv1652305261923552D          

 26 29  0  0  0  0            999 V2000
    2.9407   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -3.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -6.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -4.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -4.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -3.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -6.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 12  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022408

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)

> <INCHI_KEY>
SCNILGOVBBRMBK-UHFFFAOYSA-N

> <FORMULA>
C16H18N6O4

> <MOLECULAR_WEIGHT>
358.3519

> <EXACT_MASS>
358.138953094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3382576996023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.027747925666666524

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.425237286800439

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420937979980263

> <JCHEM_PKA_STRONGEST_BASIC>
3.8626235523468253

> <JCHEM_POLAR_SURFACE_AREA>
151.57

> <JCHEM_REFRACTIVITY>
91.62780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-amino-2-(phenylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022408

> <GENERIC_NAME>
2-Phenylaminoadenosine

$$$$