1154
  Mrv0541 02231215172D          

 17 17  0  0  1  0            999 V2000
    3.3001   -2.6665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01154

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.75344758461245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.923701509666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
254.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.718430758085919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.197177099994084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9999935717190516

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.6389

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamylal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01154

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiamylal

$$$$