3413196
  -OEChem-04242409022D

 36 38  0     1  0  0  0  0  0999 V2000
    5.4543   -4.3874    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3054    4.3874    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    0.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    0.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3413196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEGAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgJIAAABrCvBmEQwAIIAAACoAyFyEACSAAAgAAQaiAA4BLhIIKKAkRHEIAhgjgCIihcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3,5-bis(4-bromophenyl)-2-pyrazolin-1-yl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13Br2ClN2O/c18-13-5-1-11(2-6-13)15-9-16(22(21-15)17(23)10-20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
CXRHMHAKZPJNKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
455.90627

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13Br2ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
456.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)CCl)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)CCl)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.90832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
10  14  8
11  15  8
11  16  8
13  17  8
14  18  8
15  21  8
16  22  8
17  20  8
18  20  8
21  23  8
22  23  8
7  10  3

$$$$
