7303054
  -OEChem-04262400372D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301   -1.3318    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    2.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    3.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    4.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    4.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    3.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7303054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgBIAAABrAzhmAYyBoIABAC4ByFyEACSCAAgIAQSiAE+iPgNpjKEsRqGOCKkzhGKq5eAwBAOIAABEIAARABAAAIhAACIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4<I>Z</I>)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4Z)-4-[(3-bromanyl-4-ethoxy-5-methoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4Z)-4-(3-bromo-4-ethoxy-5-methoxy-benzylidene)-5-keto-3-methyl-2-pyrazolin-1-yl]propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18BrN3O3/c1-4-24-16-14(18)9-12(10-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
JUOJBNSPGXXVAB-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
391.05315

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1Br)C=C2C(=NN(C2=O)CCC#N)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1Br)/C=C\2/C(=NN(C2=O)CCC#N)C)OC

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.05315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  14  8
13  17  8
14  18  8
17  20  8
18  19  8
19  20  8

$$$$