Mrv1572004191602122D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  1  4  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063607

> <DATABASE_NAME>
bmdb

> <SMILES>
CSC1=NC(NC(N1)=NC(C)C)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
HCRWJJJUKUVORR-UHFFFAOYSA-N

> <FORMULA>
C8H15N5S

> <MOLECULAR_WEIGHT>
213.3

> <EXACT_MASS>
213.104816677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.181137162112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methylimino)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.7677708206666665

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.481215916451784

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.807614007080678

> <JCHEM_PKA_STRONGEST_BASIC>
6.153318766203539

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
59.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(methylimino)-6-(methylsulfanyl)-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063607

> <GENERIC_NAME>
desmetryn

$$$$