444320
  -OEChem-12271908383D

 27 28  0     1  0  0  0  0  0999 V2000
    1.5526   -0.0869   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    1.1645    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    2.4323   -0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.8628    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    0.2731   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.7902   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.0338    0.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9231    0.6345   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6787    0.3039    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -0.6789   -0.6637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5602   -2.1838   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.2523   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.0377    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -1.4631    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.5039    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.6801    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    1.6989   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.5584    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    1.1514    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -0.4621   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -2.4661    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.5701   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6926   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    1.5738    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -1.7505    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.4766   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -2.4948    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](C)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
FDCFKLBIAIKUKB-GKROBHDKSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.2026

> <EXACT_MASS>
212.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019652641351258176

> <JCHEM_AVERAGE_POLARIZABILITY>
19.959067728286886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <JCHEM_LOGP>
-0.4676941119999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.091576401055807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705742647755976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.203144908644203

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
49.511199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$