50599
  -OEChem-10051719253D

 29 31  0     1  0  0  0  0  0999 V2000
   -2.3096   -0.1204   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    1.1933   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    1.6471    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.0767   -0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -1.5846   -0.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.7446    0.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.5830   -0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.9221   -0.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7266   -1.6105    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.7993    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.3685    0.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3374    0.8746    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.4157   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.2476    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.6980    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    0.6594    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -1.5837   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.6543   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.6737    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -2.6334    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.3657    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.0692    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.1883   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    1.7361    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    0.7156    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    1.7976    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.4201   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    1.3254   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -2.5625   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

> <INCHI_KEY>
BXZVVICBKDXVGW-NKWVEPMBSA-N

> <FORMULA>
C10H12N4O3

> <MOLECULAR_WEIGHT>
236.2273

> <EXACT_MASS>
236.09094027

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.734729012770811e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.93318662334776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.35163640833333387

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67284240344851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941966501332601

> <JCHEM_PKA_STRONGEST_BASIC>
2.755575272667505

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
58.593799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$