29243
  -OEChem-10051722473D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.2272   -0.3096    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.1014   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    1.7053    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.1618   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -1.0829   -1.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.3004    0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.1760    0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.5260    0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.6539    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1714    0.8180   -0.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6161    0.5596   -0.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4847   -0.5447    0.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0380   -1.2579    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.7491    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9410    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.0806    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -0.8740   -0.1118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4585    1.5950    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.0724   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.3239   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -0.4861    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -1.4407   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.8423    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.6887    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -2.7966    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -2.6966    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.0675   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -1.1103    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    1.1640    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.2238   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.8773    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -3.0605   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.3913   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5?,6-,7-,8-/m1/s1

> <INCHI_KEY>
UCKYOOZPSJFJIZ-XVKVHKPRSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.235

> <EXACT_MASS>
248.100836243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.587395452306133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-2.741878636

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561404461394797

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466688135205303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980289857662374

> <JCHEM_POLAR_SURFACE_AREA>
122.49000000000002

> <JCHEM_REFRACTIVITY>
53.045

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$