156421
  -OEChem-05122401482D

 36 37  0     0  0  0  0  0  0999 V2000
    6.0010    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQAQAAAADQDBGAwyAILAAACAAiBCAAACAAAgAAAIiIAIAIgIICKAkRCEIAAgkAAIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-bis(3-fluorophenyl)-N-methyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-bis(3-fluorophenyl)-N-methyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-bis(3-fluorophenyl)-<I>N</I>-methylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3,3-bis(3-fluorophenyl)-N-methylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis(3-fluorophenyl)-N-methyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-bis(3-fluorophenyl)propyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17F2N/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13/h2-7,10-11,16,19H,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MUGNLPWYHGOJEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
261.13290587

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17F2N

> <PUBCHEM_MOLECULAR_WEIGHT>
261.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCC(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.13290587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
6  11  8
6  9  8
7  10  8
7  12  8
9  13  8

$$$$