17747875
  -OEChem-04252401442D

 22 23  0     0  0  0  0  0  0999 V2000
    2.8660    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -0.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17747875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAGAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQCAAADQqBlyABuJZIEgCoAQbwbASAgCknBKABGCGwTliCLhBAzOBEVQhMQAPQVSAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-5-chloro-2-cyclopropyl-pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-5-chloranyl-2-cyclopropyl-pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-chloro-2-cyclopropyl-pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
KWAIHLIXESXTJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
213.0305042

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
213.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.0305042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
4  10  8
4  11  8
5  10  8
5  12  8

$$$$