6992567
  -OEChem-05302104282D

 35 34  0     1  0  0  0  0  0999 V2000
    6.0010   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  9  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
 10  7  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAC8FwIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-amino-5-[[(1S)-1-carboxy-2-methyl-propyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-amino-5-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-4-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-azanyl-5-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-amino-5-[[(1S)-1-carboxy-2-methyl-propyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SITLTJHOQZFJGG-XPUUQOCRSA-N

> <PUBCHEM_XLOGP3>
-3.9

> <PUBCHEM_EXACT_MASS>
246.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

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

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  6  5
10  7  6

$$$$
