71756150
  -OEChem-06192423242D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    3.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    3.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    2.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71756150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAADAuBm0Az0IbrEACqAidydACSgAuhAqAdqCAwZJjIKKLA2ZHEIAhgnALIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[5-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[5-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[5-methyl-2-(5-methyl-1<I>H</I>-1,2,4-triazol-3-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[5-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[5-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[5-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13ClN4O/c1-7-3-4-9(12-14-8(2)16-17-12)10(5-7)15-11(18)6-13/h3-5H,6H2,1-2H3,(H,15,18)(H,14,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIFUKRXYTLSTRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
264.0777887

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C2=NNC(=N2)C)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C2=NNC(=N2)C)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.0777887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
4  12  8
4  15  8
5  12  8
5  6  8
6  15  8
7  11  8
7  8  8
8  10  8
9  10  8
9  13  8

$$$$
