Mrv0541 09141316032D          

 12 13  0  0  0  0            999 V2000
    0.5577    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.3602    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05631

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CN[Se]C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NSe/c1-10(2)7-11-12-9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3

> <INCHI_KEY>
FXRYWOJYVGJZLE-UHFFFAOYSA-N

> <FORMULA>
C10H13NSe

> <MOLECULAR_WEIGHT>
226.18

> <EXACT_MASS>
227.021321249

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006691684823798238

> <JCHEM_AVERAGE_POLARIZABILITY>
19.400062039766766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-dimethyl-3,4-dihydro-2H-1,2-benzoselenazine

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.5472000000000006

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8284514065915864

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
70.38010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05631

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ALT-2074

$$$$