3237092
  -OEChem-05112418532D

 32 32  0     1  0  0  0  0  0999 V2000
    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    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 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3237092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADSrBmCQyCILAAgCIAiDSCACCAAAgBQAIiIGIBogKIDKBkzGEYAhkkACYiAcQgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,6-dichlorophenyl)methylamino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2,6-bis(chloranyl)phenyl]methylamino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,6-dichlorobenzyl)amino]-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CVBQOUJWPVQKJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
275.0479841

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
276.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)O)NCC1=C(C=CC=C1Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)O)NCC1=C(C=CC=C1Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.0479841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
7  6  3

$$$$