2546121
  -OEChem-06192423172D

 25 26  0     0  0  0  0  0  0999 V2000
    7.0468   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2546121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAACAuBkGQ10IbIEACqACVTdACSBCsxh4AdyAAIdojIaCLBm5HUIAholALIyCcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[5-chloranyl-2-(1,2,4-triazol-1-yl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8Cl2N4O/c11-4-10(17)15-8-3-7(12)1-2-9(8)16-6-13-5-14-16/h1-3,5-6H,4H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VQBLRHXAMVYQPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
270.0075163

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8Cl2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
271.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)NC(=O)CCl)N2C=NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)NC(=O)CCl)N2C=NC=N2

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.0075163

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
11  13  8
12  13  8
4  14  8
4  6  8
6  17  8
7  14  8
7  17  8
8  10  8
8  9  8
9  11  8

$$$$
