Mrv1652306031607342D          

 14 15  0  0  0  0            999 V2000
    1.7309    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  3  3  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  4  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044019

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C#N)C(=N)NC(N1)=NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)

> <INCHI_KEY>
PKTIFYGCWCQRSX-UHFFFAOYSA-N

> <FORMULA>
C8H10N6

> <MOLECULAR_WEIGHT>
190.21

> <EXACT_MASS>
190.096694346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.150598460780337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-(cyclopropylimino)-4-imino-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.6078680929999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.611043786740495

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.022132055810026

> <JCHEM_PKA_STRONGEST_BASIC>
5.271631284528851

> <JCHEM_POLAR_SURFACE_AREA>
110.08

> <JCHEM_REFRACTIVITY>
70.5959

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-(cyclopropylimino)-6-imino-1,3-dihydropyrimidine-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dicyclanil

> <CAS>
112636-83-6

$$$$