50989031
  -OEChem-06192423222D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8423    3.9920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -3.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -1.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    1.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -4.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -4.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -3.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIYAAAACAvBkkQuwJLIAACqABV3VACQBAARkgAQUKCodBBAQIBAQWBUhAgAHgDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(2-chloro-1-oxoethyl)amino]-1-pyrazolyl]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-chloranylethanoylamino)pyrazol-1-yl]-N-methyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11ClN4O2/c1-10-8(15)5-13-4-6(3-11-13)12-7(14)2-9/h3-4H,2,5H2,1H3,(H,10,15)(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTIOYSXHZJPUTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
230.0570533

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.65

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

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

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.0570533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4  10  8
4  5  8
5  11  8
9  10  8
9  11  8

$$$$
