99681
  -OEChem-11212214323D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.3696   -0.5358    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.3502   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    1.5233    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0815    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    2.3614    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.2417    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    0.6830    0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.5181   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -0.8860   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.9737   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6706    0.5988    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8071    0.5597   -0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6083   -0.7141    0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4792   -1.9622   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.1548   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.1806    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.6199   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.4037   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    1.4144    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.4415   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.8584    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -1.9111   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.1205   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.3995   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.7872    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    2.5558   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.5657    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    1.3336    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -3.8656   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.8123   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.1670   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(CN1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
LJIRBXZDQGQUOO-KVTDHHQDSA-N

> <FORMULA>
C8H14N4O5

> <MOLECULAR_WEIGHT>
246.223

> <EXACT_MASS>
246.096419567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001329481656059

> <JCHEM_AVERAGE_POLARIZABILITY>
22.909831154323065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,5,6-tetrahydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.1539692436666664

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.935543424464203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.559216820650557

> <JCHEM_PKA_STRONGEST_BASIC>
6.756048942032949

> <JCHEM_POLAR_SURFACE_AREA>
140.64000000000001

> <JCHEM_REFRACTIVITY>
52.59459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydro-5-azacytidine

> <JCHEM_VEBER_RULE>
0

$$$$