3006048
  -OEChem-10051722463D

 32 34  0     0  0  0  0  0  0999 V2000
    3.9600    0.6354    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.4880   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -2.2956    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.1692   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.3795   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -1.8912    0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.0094    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    2.3281   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    0.1786   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.7273   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    1.0521   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.4051    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6874   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.1704   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.2866   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -1.1761    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.9692    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -1.1771    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.1718   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    2.1178   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.3793    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -1.0740    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.9739    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -0.1056   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -1.3703   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.1737   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.9630    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.0403   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.6028    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    2.3162   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    3.2296   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    2.3133   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12438

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KMUNHOKTIVSFRA-KXFIGUGUSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(N=CN2\C=C2\CC2(CO)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-

> <INCHI_KEY>
KMUNHOKTIVSFRA-KXFIGUGUSA-N

> <FORMULA>
C11H13N5O3

> <MOLECULAR_WEIGHT>
263.257

> <EXACT_MASS>
263.101839299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.912456523295248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-{[(1Z)-2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.2261223219999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.677248056880469

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.150691007681514

> <JCHEM_PKA_STRONGEST_BASIC>
0.4203170252279323

> <JCHEM_POLAR_SURFACE_AREA>
125.76

> <JCHEM_REFRACTIVITY>
67.3401

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-{[(1Z)-2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$