155590179
  -OEChem-04242409482D

 18 19  0     0  0  0  0  0  0999 V2000
    3.7320    1.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6478    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 14  3  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155590179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzgAAGAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAIAAAAACArBFyQF8L8MEADgGQZhZACAgC0RFKABUCAoVhCASABASEBUBAgIAALAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dichloro-7-prop-2-ynyl-purine

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dichloro-7-prop-2-ynylpurine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dichloro-7-prop-2-ynylpurine

> <PUBCHEM_IUPAC_NAME>
2,6-dichloro-7-prop-2-ynylpurine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(chloranyl)-7-prop-2-ynyl-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dichloro-7-propargyl-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H4Cl2N4/c1-2-3-14-4-11-7-5(14)6(9)12-8(10)13-7/h1,4H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
DQZMJDUCMIRFBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
225.9813015

> <PUBCHEM_MOLECULAR_FORMULA>
C8H4Cl2N4

> <PUBCHEM_MOLECULAR_WEIGHT>
227.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN1C=NC2=C1C(=NC(=N2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN1C=NC2=C1C(=NC(=N2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
43.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.9813015

> <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>
3  10  8
3  7  8
4  10  8
4  8  8
5  12  8
5  8  8
6  11  8
6  12  8
7  11  8
7  8  8

$$$$
