Mrv1572004251604372D          

 13 13  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    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 Cl  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
   -0.7145   -0.4125    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008170

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)N=C1NC(Cl)=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)

> <INCHI_KEY>
VMYDDULRGBGGBN-UHFFFAOYSA-N

> <FORMULA>
C7H12ClN5

> <MOLECULAR_WEIGHT>
201.66

> <EXACT_MASS>
201.0781231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.130312377663984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)butan-2-amine

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6994232319999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.653300875063273

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785597259966197

> <JCHEM_PKA_STRONGEST_BASIC>
5.478733262764536

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
61.93840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)butan-2-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sebuthylazine-desethyl

> <CAS>
37019-18-4

$$$$