5838
  -OEChem-10061700293D

 33 34  0     0  0  0  0  0  0999 V2000
    0.4276    0.4921    2.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.6053   -2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.9833    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -0.7331    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.6760   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.6738    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.1530   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.3473    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.8248   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    2.2081    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.9699    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    0.5004   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.9765   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.1558    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.2178   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    2.7373    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.1858    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -1.8364   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.7107    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -1.7773   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.8749   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    2.6036    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.6422   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.0698    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.3281    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    1.1127    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.6579   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    2.0557   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.3963    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    2.4560   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    3.8323    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.0923    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.9932   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
WTYGAUXICFETTC-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O3

> <MOLECULAR_WEIGHT>
236.271

> <EXACT_MASS>
236.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93671842398111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.468514527666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.806314442880074

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140078077457213

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
61.651700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclobarbital

> <JCHEM_VEBER_RULE>
0

$$$$