Mrv1572004191604242D          

 15 16  0  0  0  0            999 V2000
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.2520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  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  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015313

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(Cl)C(=N)NC(=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)

> <INCHI_KEY>
MDWRNPOBHVLALB-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN3O2

> <MOLECULAR_WEIGHT>
227.65

> <EXACT_MASS>
227.0461543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.783208634047654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-chloro-2-cyclopropyl-6-imino-1,6-dihydropyrimidine-4-carboxylate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.0621133213333334

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.111388082756073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8158397763527004

> <JCHEM_POLAR_SURFACE_AREA>
74.54

> <JCHEM_REFRACTIVITY>
66.0866

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-chloro-2-cyclopropyl-6-imino-1H-pyrimidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester

> <CAS>
858954-83-3

$$$$