19254
  -OEChem-10061700313D

 37 39  0     1  0  0  0  0  0999 V2000
    0.6607    0.0843    2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    1.0407   -2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -2.1673   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0224    1.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -0.5542   -1.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.4767   -0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1606    0.7760   -0.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2012   -0.4004   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -1.3237    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.1330    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.1523   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.3153   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    1.2074   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    0.7024    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.1997    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.0858    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.4321   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    2.5993    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3071   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -2.4828   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.6193   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.6824   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -0.1978   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.5583    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -2.0004    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.1463    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.6402    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -1.4426   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.7838    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.2633    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    2.4686    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.8214   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    2.0621    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    2.4387   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    3.6676    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.5612    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -0.7470   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC2CCC(C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)

> <INCHI_KEY>
MKELYWOVSPVORM-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.309

> <EXACT_MASS>
262.131742448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.76217964153075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{bicyclo[3.2.1]oct-2-en-3-yl}-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5788268176666667

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.806310771665057

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140074716459407

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
68.9467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reposal

> <JCHEM_VEBER_RULE>
0

$$$$