53472027
 OpenBabel05082101102D

 27 25  0  0  1  0  0  0  0  0999 V2000
    2.6350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8671    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  6  4  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53472027

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAYCCABABAAIAACQCAAAAAAAAAAAAIGAAAACABIAgAABAAAEEAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,3R)-2-amino-3-methyl-pentanoate;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-amino-3-methylpentanoic acid methyl ester;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,3<I>R</I>)-2-amino-3-methylpentanoate;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
methyl (2R,3R)-2-amino-3-methylpentanoate;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,3R)-2-azanyl-3-methyl-pentanoate;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-amino-3-methyl-valeric acid methyl ester;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GGTBEWGOPAFTTH-KGZKBUQUSA-N

>  <PUBCHEM_EXACT_MASS>
181.086957

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H16ClNO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
181.66

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)OC)N.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C)[C@H](C(=O)OC)N.Cl

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.086957

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  4  5
5  8  6

$$$$
