18735
  -OEChem-10061700173D

 32 32  0     1  0  0  0  0  0999 V2000
   -3.0674   -1.3171   -1.5601 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.0512    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.7346   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -0.4214   -1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.5993    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.2118   -1.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    0.4866    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0341    1.9070    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.1703    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.4796    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.4714   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    2.9258    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.9848    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.2657   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.2058    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.2613    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.2910    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    2.1619    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.8818    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.2227    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.8398    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    3.9324    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    2.9303   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    1.8335    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    2.9933    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.3079    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.3297   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -2.3228    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -1.1606    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.8376    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -3.2713    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -2.2518    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)

> <INCHI_KEY>
WGMASVSHOSNKMF-UHFFFAOYSA-N

> <FORMULA>
C11H15BrN2O3

> <MOLECULAR_WEIGHT>
303.156

> <EXACT_MASS>
302.026605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4005327635749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6139342489999997

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.890757616859038

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
66.03090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
narcobarbital sodium salt

> <JCHEM_VEBER_RULE>
0

$$$$