Mrv1909 05201914452D          

 22 25  0  0  0  0            999 V2000
   -1.5127   -2.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -4.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -4.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -4.1039    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -6.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -4.7243    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15051

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(CCN2[Se]C3=C(C=CC=C3)C2=O)[Se]C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2

> <INCHI_KEY>
SFFSGPCYJCMDJM-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O2Se2

> <MOLECULAR_WEIGHT>
422.226

> <EXACT_MASS>
423.922922

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16091655002078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)ethyl]-2,3-dihydro-1,2-benzoselenazol-3-one

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.7683999999999997

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.662196952495192

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
101.55960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15051

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ethaselen

$$$$