88553247
  -OEChem-10271711053D

 30 33  0     1  0  0  0  0  0999 V2000
    5.3290    0.5233    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -2.6041   -0.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.9928    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.2821    2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    0.5945   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -0.3674   -0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.1782    1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.9855   -0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3155   -0.2911    0.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0384   -0.7426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.6904   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.6100   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2677   -1.2430    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    1.5540   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.9121   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.4090   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.1536   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -0.1043   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.2055    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    0.2746   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.0902    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.7617   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -1.6849   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -2.3074    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    2.6277   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.1600   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    1.2338   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.1627   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    0.4840   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.4226    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=NC(=O)C(CC1)N1C(=O)C2=CC3OC3C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)

> <INCHI_KEY>
MNALUCRLHVMELD-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.2289

> <EXACT_MASS>
274.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.900217274822182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-1aH,3H,4H,5H,6aH-oxireno[2,3-f]isoindole-3,5-dione

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.0796306953333334

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0285599233316294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291848632485818

> <JCHEM_POLAR_SURFACE_AREA>
99.57

> <JCHEM_REFRACTIVITY>
65.12660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-hydroxy-2-oxo-4,5-dihydro-3H-pyridin-3-yl)-1aH,6aH-oxireno[2,3-f]isoindole-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$