246231
  -OEChem-05072403022D

 33 35  0     0  0  0  0  0  0999 V2000
    8.0102   -4.2060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -3.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -3.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -2.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  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 16  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAYAAAAADAvFX2S18b8MEAigAyZjZACC0C1xHbAJ2DQoVpiIaCLhW1DUJAwogALoiCcAgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(2-chloroethyl)-6-[(2-chlorophenyl)methylsulfanyl]purine

> <PUBCHEM_IUPAC_CAS_NAME>
9-(2-chloroethyl)-6-[(2-chlorophenyl)methylthio]purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(2-chloroethyl)-6-[(2-chlorophenyl)methylsulfanyl]purine

> <PUBCHEM_IUPAC_NAME>
9-(2-chloroethyl)-6-[(2-chlorophenyl)methylsulfanyl]purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(2-chloroethyl)-6-[(2-chlorophenyl)methylsulfanyl]purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(2-chlorobenzyl)thio]-9-(2-chloroethyl)purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12Cl2N4S/c15-5-6-20-9-19-12-13(20)17-8-18-14(12)21-7-10-3-1-2-4-11(10)16/h1-4,8-9H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
JIVHOWFJTJBYTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
338.0159730

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12Cl2N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CSC2=NC=NC3=C2N=CN3CCCl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CSC2=NC=NC3=C2N=CN3CCCl)Cl

> <PUBCHEM_CACTVS_TPSA>
68.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.0159730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  11  8
4  8  8
5  10  8
5  11  8
6  16  8
6  8  8
7  12  8
7  16  8
8  10  8

$$$$