Mrv1909 12041922332D          

 15 15  0  0  0  0            999 V2000
   -0.7863    0.4099    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -0.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01740

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(CCCC)=C(CCC)[Se]1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7H2,1-2H3,(H2,11,12)

> <INCHI_KEY>
DOUUMUUUWUAPPC-UHFFFAOYSA-N

> <FORMULA>
C10H18N2Se

> <MOLECULAR_WEIGHT>
245.22

> <EXACT_MASS>
246.063520414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.90351124188199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-5-propyl-1,3-selenazol-2-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.7403000000000004

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.794782782231707

> <JCHEM_PKA_STRONGEST_BASIC>
5.295793883665275

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
65.4009

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01740

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-butyl-5-propyl-1,3-selenazol-2-amine

> <SYNONYMS>
2-amino-4-butyl-5-propylselenazole

$$$$