319181
  -OEChem-05261301402D

 67 68  0     0  0  0  0  0  0999 V2000
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    2.0000   -4.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0271    2.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7034    4.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    3.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6643   -2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7230    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
319181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAIAAAAACArBFyQH8L8MEACgAQZhZACAgC0RFKABUCAoVhCASAJAyEBUBAgIAALAACEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-7-octadecyl-purine

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-7-octadecylpurine

> <PUBCHEM_IUPAC_NAME>
6-chloro-7-octadecylpurine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-7-octadecyl-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-7-stearyl-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-27-23-21(28)22(24)25-19-26-23/h19-20H,2-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MITJTKJRJORVLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
406.286325

> <PUBCHEM_MOLECULAR_FORMULA>
C23H39ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.03556

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl

> <PUBCHEM_CACTVS_TPSA>
43.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.286325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2  23  8
2  25  8
23  26  8
23  27  8
3  25  8
3  26  8
4  26  8
4  28  8
5  27  8
5  28  8

$$$$