10331389
  -OEChem-05102422332D

 30 31  0     1  0  0  0  0  0999 V2000
    3.3660    1.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10331389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAYAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAHQAQAAAADCjBGBQyAILAAACAAiBCAAACAAAgAAAIiIAIAIgIICKAkRGEIAAgkACIiAcQgMAOwAACAAAQAACAAAQAACAAACAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-5-(trifluoromethyl)indan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-5-(trifluoromethyl)-2,3-dihydro-1<I>H</I>-inden-2-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[5-(trifluoromethyl)indan-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14F3N/c1-2-16-11-6-8-3-4-10(12(13,14)15)5-9(8)7-11/h3-5,11,16H,2,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHTXVQQRWJXYPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
229.10783394

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14F3N

> <PUBCHEM_MOLECULAR_WEIGHT>
229.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.10783394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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
11  14  8
13  14  8
5  4  3
8  10  8
8  9  8
9  11  8

$$$$