25284265
  -OEChem-04252409392D

 37 39  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
    2.8660    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
    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
    4.5981    0.7500    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
   10.4580   -0.2500    0.0000 N   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
    8.9282    0.2500    0.0000 C   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
    8.0622    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
    7.1962   -0.7500    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
    2.8660    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
    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
    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
    9.5958   -2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744   -1.8126    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 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  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 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25284265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgIYAAAACA7BliYz9pPIBACqASdzdACCDAcntwAd2AGvfsiOZirF+7uVMKhk1hHY6EeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13ClN6O3/c1-20-13-12(18-19-20)14(23)21(7-16-13)6-11(22)17-9-5-8(15)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YADGZBYIKZNZRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
348.0737660

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0737660

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  13  8
12  14  8
17  18  8
17  20  8
18  21  8
20  22  8
21  23  8
22  23  8
5  14  8
5  16  8
6  10  8
6  13  8
8  13  8
8  16  8
9  10  8
9  12  8

$$$$