454194
  -OEChem-01142017543D

 26 27  0     1  0  0  0  0  0999 V2000
    1.6411   -0.1375    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    1.2468   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -1.9492    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    2.2963    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.3078    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.4975    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.3498   -0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.8605    0.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502    1.2817   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.2442    0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6016   -0.9752   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.0271   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    1.0997    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -1.6249   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.7708   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.6907    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.5780   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    2.2815   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.6628    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.7133   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.4131   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -1.6012   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -2.6702   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.7170    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.3312   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -0.8047   -0.1610 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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  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 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  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 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1CO[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1

> <INCHI_KEY>
RXRGZNYSEHTMHC-BQBZGAKWSA-N

> <FORMULA>
C8H11N3O4

> <MOLECULAR_WEIGHT>
213.1906

> <EXACT_MASS>
213.074955855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016619472920763908

> <JCHEM_AVERAGE_POLARIZABILITY>
19.53957863002561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.3177119083333335

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.217045940191376

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85324990407384

> <JCHEM_PKA_STRONGEST_BASIC>
4.2213763060286675

> <JCHEM_POLAR_SURFACE_AREA>
97.38000000000001

> <JCHEM_REFRACTIVITY>
48.7307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olcegepant

> <JCHEM_VEBER_RULE>
0

$$$$