5193
  -OEChem-10051719143D

 35 35  0     1  0  0  0  0  0999 V2000
    1.6335   -1.1124    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.2921   -2.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    3.1298    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.0379    0.9912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.7398   -1.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.3358   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.0922    0.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3889    0.0052   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.7999   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.7772    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.2077    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    0.5591   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    0.4883    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -2.2946   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    2.0512    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    0.4493   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -3.3173   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    1.1335    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.0222   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.6245   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.9305   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -2.4646    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.3552    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.8031    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.8012    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    1.5118    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -0.1425    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.1985    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.4177   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.8126   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.0973   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -0.5681   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    0.7941    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -3.6395   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -3.8483    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00418

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
KQPKPCNLIDLUMF-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O3

> <MOLECULAR_WEIGHT>
238.2829

> <EXACT_MASS>
238.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2494323158722195

> <JCHEM_AVERAGE_POLARIZABILITY>
24.328189268450288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0338319253333323

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14833643893834

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.47876687113238

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
62.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$