4099
  -OEChem-10051719153D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.3257    1.9784   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.4363    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.8949    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.6521   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.6208    0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.0327    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    0.3412    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.0809   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.9632   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.4744    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    1.7580    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.3738   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -0.6268    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    1.6860   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.2502    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -0.3490    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.1103   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.5226    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    2.5075    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.9003    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.9943    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.1888   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.4375   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.2175   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -2.5711    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    1.5927    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    2.6839   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.5514   -1.5738 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 14  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CC)C(=O)NC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

> <INCHI_KEY>
FWJKNZONDWOGMI-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O3

> <MOLECULAR_WEIGHT>
198.2191

> <EXACT_MASS>
198.100442324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1518254992188605

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59640491548742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9407708859999994

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7471404940391695

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.148999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$