BHB
  Mrv0541 02231217202D          

 20 21  0  0  0  0            999 V2000
   -1.4763    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.3342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04004

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCSCC1=C2N=C(N)NC(=O)C2=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)

> <INCHI_KEY>
FDIXHXDLCOSDFY-UHFFFAOYSA-N

> <FORMULA>
C13H19N5OS

> <MOLECULAR_WEIGHT>
293.388

> <EXACT_MASS>
293.131030945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0346591355984236

> <JCHEM_AVERAGE_POLARIZABILITY>
32.130468111728646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.2981236169999997

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397727833672008

> <JCHEM_PKA_STRONGEST_BASIC>
8.958621133444964

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
86.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04004

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

$$$$