91778
  -OEChem-05142405492D

 34 35  0     0  0  0  0  0  0999 V2000
    6.7500    2.7694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    3.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    2.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    0.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  3  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAEEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwJAAAABrAqhnjYygJMMFACwByRiRACigCAhBSQI2CAoRrgIoOLBk5GMIAhggADIyg8QgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-3-pyrrolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWFOCCVIPCEQCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
405.96954

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11BrClF3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
407.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
38

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.96954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
14  16  8
14  17  8
16  19  8
17  20  8
19  22  8
20  22  8
7  10  8
7  9  8
9  11  8

$$$$