Mrv0541 02241212502D          

 14 15  0  0  0  0            999 V2000
   -0.7071    2.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026188

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CC=C(O)N1C1C=COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2

> <INCHI_KEY>
XUVJDFTVUZWJIR-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.033111660308684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.18013199633333318

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.661690929879132

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.901094507875634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9103214974919593

> <JCHEM_POLAR_SURFACE_AREA>
71.69

> <JCHEM_REFRACTIVITY>
47.119200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-hydroxy-5-(hydroxymethyl)pyrrol-1-yl]-3H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde

$$$$