16450406
  -OEChem-06192423182D

 27 28  0     0  0  0  0  0  0999 V2000
    7.0634    1.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    3.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6 18  3  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16450406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAADAvBmkQ98JLIAAC6Bjd3dACyBCMhggAdmCAgZJjIoOLA2dHEpAh4nQLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(4-cyano-2-phenyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(4-cyano-2-phenyl-3-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(4-cyano-2-phenylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(4-cyano-2-phenylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(4-cyano-2-phenyl-pyrazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(4-cyano-2-phenyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9ClN4O/c13-6-11(18)16-12-9(7-14)8-15-17(12)10-4-2-1-3-5-10/h1-5,8H,6H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BDMOFSSKCYDHFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
260.0464886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
260.68

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

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

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.0464886

> <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>
10  13  8
11  14  8
13  16  8
14  16  8
3  5  8
3  7  8
5  12  8
7  9  8
8  10  8
8  11  8
9  12  8

$$$$
