57394865
  -OEChem-05112420562D

 32 34  0     0  0  0  0  0  0999 V2000
    8.1606    2.5958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    3.8570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    3.2172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57394865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AYAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAEABQAAAHQAQAAAADAjBGBQwwILAAACgAjRnRACCAAAhAgAIiIAoZJgIICLAkZGEIAhgkABIyAcQgIAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-3-indolylidenemethyl]-4-(trifluoromethyl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-indol-3-ylidenemethyl]-[4-(trifluoromethyl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11F3N2/c17-16(18,19)12-5-7-13(8-6-12)20-9-11-10-21-15-4-2-1-3-14(11)15/h1-10,20H/b11-9+

> <PUBCHEM_IUPAC_INCHIKEY>
FBCBTGCHWJCKTQ-PKNBQFBNSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
288.08743285

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)C(F)(F)F)C=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)/C(=C/NC3=CC=C(C=C3)C(F)(F)F)/C=N2

> <PUBCHEM_CACTVS_TPSA>
24.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.08743285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  19  8
13  17  8
13  18  8
14  20  8
15  17  8
16  18  8
19  20  8
6  12  8
6  8  8
8  14  8
9  15  8
9  16  8

$$$$