4266
  -OEChem-12041918163D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.3299    1.1291   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.4453    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.1669   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.1549    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.2312   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.6406   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.0296   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.1042    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.6987   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.5220   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.1028    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.0595   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.1427    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.0578    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC(=O)NO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

> <INCHI_KEY>
ZJQHPWUVQPJPQT-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.395935530708153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aminomethyl)-2,3-dihydro-1,2-oxazol-3-one

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.212104713046448

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.860723678152463

> <JCHEM_PKA_STRONGEST_BASIC>
8.965556056467365

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
28.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$