8031245
  -OEChem-04182421492D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    0.9807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.7855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.0193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0296   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373   -1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0305   -2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363   -2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1575   -1.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8031245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABkAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAEABAAAAHgYQAAAACArB0CQzwIPAAAisACdydACCAAFhBxgJiACYZsiIYCLBm7GUIAhglgLIyEcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-6-thiazolo[4,5-d]pyrimidinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxidanylidene-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)-2-(3-ethyl-7-keto-5-methyl-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4O2S2/c1-3-20-14-13(25-16(20)24)15(23)21(9(2)18-14)8-12(22)19-11-6-4-5-10(17)7-11/h4-7H,3,8H2,1-2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CVRPPVMQNOAZLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
394.0324958

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC(=CC=C3)Cl)SC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC(=CC=C3)Cl)SC1=S

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.0324958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
11  13  8
2  11  8
2  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  12  8
6  13  8
7  10  8
7  16  8
8  10  8
8  12  8

$$$$