649
  -OEChem-02112022353D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3025   -1.0279    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.0009   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.0129   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.0017    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    1.7345    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.0622   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.4074   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.3716   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.7522    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.7622   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.5368   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    1.1408   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    1.5297   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.0098    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

> <INCHI_KEY>
OIVLITBTBDPEFK-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8756206989525707e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
10.133629968746801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.2132077313333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.605544735996883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726846896036472

> <JCHEM_PKA_STRONGEST_BASIC>
-7.628772459765097

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.745500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$