Mrv1572004251604342D          

 15 16  0  0  0  0            999 V2000
    0.3020    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    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
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008015

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N=C1NC(NC(Cl)=N1)=NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
OOHIAOSLOGDBCE-UHFFFAOYSA-N

> <FORMULA>
C9H14ClN5

> <MOLECULAR_WEIGHT>
227.7

> <EXACT_MASS>
227.0937732

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.663337486708038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.8661414393333329

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.435329890191209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.761443027606169

> <JCHEM_PKA_STRONGEST_BASIC>
5.385439482375624

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
59.1074

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyprazine

> <CAS>
22936-86-3

$$$$