Mrv1572004191604242D          

 14 15  0  0  0  0            999 V2000
    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015314

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)

> <INCHI_KEY>
KWAIHLIXESXTJL-UHFFFAOYSA-N

> <FORMULA>
C8H8ClN3O2

> <MOLECULAR_WEIGHT>
213.62

> <EXACT_MASS>
213.0305042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.574226350093895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-cyclopropyl-6-imino-1,6-dihydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.6828859319999999

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.647750131618795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3687306443300016

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7913046887254783

> <JCHEM_POLAR_SURFACE_AREA>
85.54

> <JCHEM_REFRACTIVITY>
61.31750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-cyclopropyl-6-imino-1H-pyrimidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
858956-08-8

$$$$