918177
  -OEChem-05181311062D

 37 38  0     0  0  0  0  0  0999 V2000
    3.7320   -5.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    5.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    5.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    5.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
918177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAADA6hniIyhpBjBACqAyVyUAKSDAAmJwIauSH2btgOZjKF99+DvSDk2BEI6YecwBAOACABAAABAAAAQAIAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[2-(4-chloro-3-methyl-phenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[2-(4-chloro-3-methylphenoxy)-1-oxoethyl]-5-methyl-1H-pyrazole-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[2-(4-chloranyl-3-methyl-phenoxy)ethanoyl]-5-methyl-1H-pyrazole-3-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[2-(4-chloro-3-methyl-phenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15ClN4O3/c1-8-5-10(3-4-11(8)15)22-7-13(20)18-19-14(21)12-6-9(2)16-17-12/h3-6H,7H2,1-2H3,(H,16,17)(H,18,20)(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FGNYHRBGPXMQES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
322.083268

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.7469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NN1)C(=O)NNC(=O)COC2=CC(=C(C=C2)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NN1)C(=O)NNC(=O)COC2=CC(=C(C=C2)Cl)C

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.083268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
32

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  17  8
12  14  8
13  14  8
15  18  8
17  18  8
5  12  8
5  7  8
7  13  8
9  11  8
9  15  8

$$$$