448651
  -OEChem-10051719493D

 12 12  0     0  0  0  0  0  0999 V2000
    1.8904    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.0319   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.2459   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.0410    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.1526   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.1916    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.8282    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    1.3371    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.0335    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.3473    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.5149   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.1674   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CON=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)

> <INCHI_KEY>
JLPHBZYAQYOJND-UHFFFAOYSA-N

> <FORMULA>
C4H3NO4

> <MOLECULAR_WEIGHT>
129.0709

> <EXACT_MASS>
129.006207589

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9951860454924544

> <JCHEM_AVERAGE_POLARIZABILITY>
9.82224222455232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1,2-oxazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.936266332

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.624363371454504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.816051006161923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7953871844396954

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
27.050599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$