70663603
  -OEChem-05082422062D

 42 42  0     1  0  0  0  0  0999 V2000
    1.1345    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3660    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    6.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    8.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    8.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    9.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    9.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    9.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    7.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    7.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    9.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    8.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    6.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    7.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1760    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 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70663603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHwAQCAAACCjBkhQ+yJPIEgCoADT3TACCgCAxEiAI2KA4dJgIYGLA0NGUJAhgkADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-4-(2-methyl-1-piperidyl)pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-4-(2-methyl-1-piperidinyl)-3-pyridinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-4-(2-methylpiperidin-1-yl)pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-methyl-4-(2-methylpiperidin-1-yl)pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-4-(2-methylpiperidin-1-yl)pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[4-(2-methylpiperidino)-3-pyridyl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N3.C2HF3O2/c1-10-5-3-4-8-15(10)12-6-7-14-9-11(12)13-2;3-2(4,5)1(6)7/h6-7,9-10,13H,3-5,8H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
BVJLTOSLLKAJHX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
319.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1C2=C(C=NC=C2)NC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1C2=C(C=NC=C2)NC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.15076138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
8  18  8
8  19  8
9  14  3

$$$$