70556697
  -OEChem-05072403502D

 25 25  0     1  0  0  0  0  0999 V2000
    8.5991    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70556697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIQAAAADQrBFiQ+gJJIEACgATRnRACCgCAxByAI2KA4ZpgIIOLBk5HEIAhgkADIyAcQgMAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-(5-chloro-2-pyridyl)-2-methyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-(5-chloro-2-pyridinyl)-2-methyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(2S)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(5-chloranylpyridin-2-yl)-2-methyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S)-3-(5-chloro-2-pyridyl)-2-methyl-propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13ClN2/c1-7(5-11)4-9-3-2-8(10)6-12-9/h2-3,6-7H,4-5,11H2,1H3/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYPDMXKGQFEZDL-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
184.0767261

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=NC=C(C=C1)Cl)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CC1=NC=C(C=C1)Cl)CN

> <PUBCHEM_CACTVS_TPSA>
38.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.0767261

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  8
11  12  8
3  11  8
3  8  8
4  7  5
8  9  8
9  10  8

$$$$