3162827
  -OEChem-06192423172D

 25 25  0     0  0  0  0  0  0999 V2000
    2.0000    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -1.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -1.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -1.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    1.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3162827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIYAAAACCvBkkQ/sJLIAACqADN3dACQBAMBggAdUCA4ZBDAAIBASEBEhAgYHQLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-isopropylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-propan-2-yl-3-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2-propan-2-ylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-propan-2-ylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(2-propan-2-ylpyrazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(2-isopropylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12ClN3O/c1-6(2)12-7(3-4-10-12)11-8(13)5-9/h3-4,6H,5H2,1-2H3,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
COMFBOSALXURDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
201.0668897

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
201.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.0668897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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
3  4  8
3  7  8
4  11  8
7  10  8

$$$$
