9034
  -OEChem-11062318223D

 37 37  0     1  0  0  0  0  0999 V2000
   -1.8960   -1.1866    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.3646   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    1.6490   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.3821    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.6848   -1.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.2752    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3995    0.9514    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6173   -1.5195    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.4365    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.0273   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.7990    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.9697   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -2.7075   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    1.1241    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.5099    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.3893   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.2715    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    1.4513   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    0.1138   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.8607    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.7852    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -1.3796    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.7593    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.0618    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.6772    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    0.9880   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -3.0549    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -0.2379    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    1.5047    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.3405    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -4.2530   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -3.1038   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    2.0130   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.0413    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4909   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.2649   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.4616    0.5818 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 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  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 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  3  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
NZXKDOXHBHYTKP-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.3043

> <EXACT_MASS>
262.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02759747902366508

> <JCHEM_AVERAGE_POLARIZABILITY>
27.363764114177588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.286783320666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.731308963370931

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5252625545480238

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
71.50710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methohexital

> <JCHEM_VEBER_RULE>
0

$$$$