24066
  -OEChem-10051719263D

 28 29  0     1  0  0  0  0  0999 V2000
    1.6938   -0.0724    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.2717    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3653    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -0.3975    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.4961    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.4226   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0051    0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4305   -1.4064   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -1.2949   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.1025    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1379    1.2235   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.9665   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1501    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.6138   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.7920   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.8758    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.7079   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -2.4071   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -2.1970   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.1867   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.2214    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.4249   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.2324   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5270   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.6779   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    3.1025   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.4205   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    0.9011   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  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
  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
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00943

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

> <INCHI_KEY>
WREGKURFCTUGRC-POYBYMJQSA-N

> <FORMULA>
C9H13N3O3

> <MOLECULAR_WEIGHT>
211.2178

> <EXACT_MASS>
211.095691297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002977633399039742

> <JCHEM_AVERAGE_POLARIZABILITY>
20.92289888220313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.1882264563333331

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.21725074537269

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.673289182412136

> <JCHEM_PKA_STRONGEST_BASIC>
4.475169413992644

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
52.24020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$