232939
  -OEChem-05251316372D

 31 33  0     0  0  0  0  0  0999 V2000
    4.5981   -2.8282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    3.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    3.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039   -2.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -1.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
232939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABkAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAYAAAAACAqBFyCz8L8MEAigASZiZACC0C1hFqAJmCAgdpiIaGLA2dHUJAhogALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-2,8-bis(methylsulfanyl)-9-phenyl-purine

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-2,8-bis(methylthio)-9-phenylpurine

> <PUBCHEM_IUPAC_NAME>
6-chloro-2,8-bis(methylsulfanyl)-9-phenylpurine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-2,8-bis(methylsulfanyl)-9-phenyl-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-2,8-bis(methylthio)-9-phenyl-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN4S2/c1-19-12-16-10(14)9-11(17-12)18(13(15-9)20-2)8-6-4-3-5-7-8/h3-7H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKWAUVRKLHLVGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
322.011366

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.83624

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC2=C(C(=N1)Cl)N=C(N2C3=CC=CC=C3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC2=C(C(=N1)Cl)N=C(N2C3=CC=CC=C3)SC

> <PUBCHEM_CACTVS_TPSA>
94.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.011366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  14  8
12  16  8
13  17  8
16  18  8
17  18  8
4  11  8
4  8  8
5  10  8
5  11  8
6  15  8
6  8  8
7  14  8
7  15  8
8  10  8
9  12  8
9  13  8

$$$$