43157
  -OEChem-10051720173D

 14 14  0     0  0  0  0  0  0999 V2000
    0.8507    2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.0826    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    1.0108   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -1.3253   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.2979   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.0407   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.3886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.1327    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4061   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.4976    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -2.3946   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.9068    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -0.5788    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC=C(C#C)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)

> <INCHI_KEY>
JOZGNYDSEBIJDH-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O2

> <MOLECULAR_WEIGHT>
136.1082

> <EXACT_MASS>
136.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.028077866599048873

> <JCHEM_AVERAGE_POLARIZABILITY>
12.048430934118677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethynyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.8223266093333331

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426471584177147

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.539273385932486

> <JCHEM_PKA_STRONGEST_BASIC>
-6.405892433723945

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
33.389

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$