2479
  -OEChem-10051719103D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.6135   -2.1755   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.8621    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.5230   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.2753   -0.9852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.2425    0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.4177    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.3475   -0.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0578   -1.5080    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.0626    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -1.0662   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.5921    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.6168   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -2.3537    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.8991   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.8845   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.1125   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.0948    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -2.1992    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.3610    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    1.7702    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.3407   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -0.0475   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.1408   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.7585    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.9280    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -3.0820    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    2.4792   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    2.6019   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.2728   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.6213   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.0151    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 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
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)C1(CC)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
ZRIHAIZYIMGOAB-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O3

> <MOLECULAR_WEIGHT>
212.2456

> <EXACT_MASS>
212.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24803008104352198

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41087479043694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.4486825816666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151890058493217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.482024390046844

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
53.40189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$