64991
  -OEChem-05022308463D

 31 33  0     1  0  0  0  0  0999 V2000
   -4.8192   -1.5385    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -0.1009    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.4367    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.9730   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    1.9893    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.6981   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -3.2252   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.5977   -0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0464    0.8457    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    0.3108    0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8770    1.0570   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.3527   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.0862    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.2891   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    2.4459    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.6334    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.3875    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.9489   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.6737   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    1.5255    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    0.0363    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.9908    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.2435   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.0897   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.0736    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -1.7955    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    3.4876    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -1.2371   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -2.4279    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -3.4053   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -4.0263   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1

> <INCHI_KEY>
XSSYCIGJYCVRRK-RQJHMYQMSA-N

> <FORMULA>
C11H13N5O2

> <MOLECULAR_WEIGHT>
247.258

> <EXACT_MASS>
247.106924679

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.826485854038632

> <JCHEM_AVERAGE_POLARIZABILITY>
24.630129678068215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6,9-dihydro-1H-purin-6-one

> <JCHEM_LOGP>
-0.845609109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
105.53

> <JCHEM_REFRACTIVITY>
66.6976

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
carbovir

> <JCHEM_VEBER_RULE>
0

$$$$