5360349
  -OEChem-08271216082D

 15 16  0     0  0  0  0  0  0999 V2000
    4.2690    1.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAIQAAAACAoBFyQF8L7JkACgAQZhZACAgC2RFKABUaAoVhCASABASEBUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-7H-purin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-7H-purin-2-amine

> <PUBCHEM_IUPAC_NAME>
6-chloro-7H-purin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-7H-purin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-chloro-7H-purin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
RYYIULNRIVUMTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
169.015523

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
169.57176

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=NC(=N2)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=NC(=N2)N)Cl

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.015523

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  7  8
3  10  8
3  8  8
4  11  8
4  8  8
5  11  8
5  9  8
7  8  8
7  9  8

$$$$
