25793428
  -OEChem-04232420262D

 40 42  0     0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5713   -2.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645   -2.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -2.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703   -2.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914   -1.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 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
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25793428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgIYAAAACA7BliYz9pPIBACqASdzdACCDAcntwAd2AGvfsiOZirF+7uVMKhk1hPY6EeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-oxo-triazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxo-6-triazolo[4,5-d]pyrimidinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2-methoxy-phenyl)-2-(3-ethyl-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-keto-triazolo[4,5-d]pyrimidin-6-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClN6O3/c1-3-22-14-13(19-20-22)15(24)21(8-17-14)7-12(23)18-10-6-9(16)4-5-11(10)25-2/h4-6,8H,3,7H2,1-2H3,(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UGOGHZJHROSORO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
362.0894161

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.0894161

> <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>
11  12  8
12  14  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
5  14  8
5  16  8
6  10  8
6  11  8
7  11  8
7  16  8
8  10  8
8  12  8

$$$$