45791609
  -OEChem-06192423212D

 28 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.5950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -0.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    2.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45791609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIYAAAADQPBkkQ/sJLIAACqADN3dACQBAMBggAdUCA4ZBDAAIBASEBEhAgYHQLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[2-(2-methylpropyl)-3-pyrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[2-(2-methylpropyl)pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[2-(2-methylpropyl)pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[2-(2-methylpropyl)pyrazol-3-yl]ethanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14ClN3O/c1-7(2)6-13-8(3-4-11-13)12-9(14)5-10/h3-4,7H,5-6H2,1-2H3,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
LECIRESSUIYQEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
215.0825398

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
215.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.0825398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
11  12  8
3  10  8
3  4  8
4  12  8

$$$$
