4362
  -OEChem-10051720063D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.1002   -2.3016    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.3021    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    0.0008    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.0036    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.1291    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    1.1271    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0054   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.6710   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.6626   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8940    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.8858    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -0.8790   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.8891   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0076   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.3241   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.3122   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

> <INCHI_KEY>
HDFGOPSGAURCEO-UHFFFAOYSA-N

> <FORMULA>
C6H7NO2

> <MOLECULAR_WEIGHT>
125.1253

> <EXACT_MASS>
125.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.825769316170683e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.992895940408683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.05541890466666666

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.316433442691647

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
32.9967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$