2294
  -OEChem-10051719363D

 25 25  0     0  0  0  0  0  0999 V2000
    0.1847   -2.4624   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.8627    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.3899    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -1.0012   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.1595    0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.1166   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.5668    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    0.4046   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.3147   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.0462    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.1857    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.5821   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.2023    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    0.2666    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.2969   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.7133   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.3916   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5004    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -2.1104    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.4441    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.4550   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.3399   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.9077   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.7550   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    1.9984    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CC)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
FTOAOBMCPZCFFF-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O3

> <MOLECULAR_WEIGHT>
184.1925

> <EXACT_MASS>
184.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24681730733690344

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5866394001304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7170948203333329

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154974379432831

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484851750590012

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
44.25229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$