5311079
  -OEChem-05112423062D

 25 24  0     1  0  0  0  0  0999 V2000
    7.0420   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8100    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  6  5  1  1  0  0  0
  5 19  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIiBgAACCABAAgAIAACQCAAAAAAAAAAAAAGAAAACABIAgAAAQAAEEAAAAAGsbgAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-2-ethyl-pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2-ethylpentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-2-ethylpentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2-ethylpentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-2-ethyl-pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-2-ethyl-glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFYBYZLHPIALCZ-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
175.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
175.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(=O)O)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@](CCC(=O)O)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.08445790

> <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>
6  5  5

$$$$