1399423
  -OEChem-05221314362D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000    2.9524    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.4136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.5718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -2.0922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   -2.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126   -3.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -3.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -2.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 36  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1399423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwBQAAABrATBmBQyBoPABACIAqBSAACCCAAkIAQIiIEODOgMJzaEtRuGOWjn4BUIq5eY7fzOIgACCAAIAABEAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-bromophenyl)-8-[(dimethylammonio)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-bromophenyl)-8-[(dimethylammonio)methyl]-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate

> <PUBCHEM_IUPAC_NAME>
3-(4-bromophenyl)-8-[(dimethylazaniumyl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-bromophenyl)-8-[(dimethylazaniumyl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-bromophenyl)-8-[(dimethylammonio)methyl]-4-keto-2-(trifluoromethyl)chromen-7-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15BrF3NO3/c1-24(2)9-13-14(25)8-7-12-16(26)15(10-3-5-11(20)6-4-10)18(19(21,22)23)27-17(12)13/h3-8,25H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HNPIVADSJGVXBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
441.01874

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15BrF3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.22651

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](C)CC1=C(C=CC2=C1OC(=C(C2=O)C3=CC=C(C=C3)Br)C(F)(F)F)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)CC1=C(C=CC2=C1OC(=C(C2=O)C3=CC=C(C=C3)Br)C(F)(F)F)[O-]

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.01874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
10  15  8
11  12  8
12  17  8
12  19  8
15  20  8
16  17  8
16  18  8
19  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  11  8
5  18  8

$$$$