23615444
  -OEChem-05062402312D

 39 38  0     1  0  0  0  0  0999 V2000
   11.1972    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
 15  8  1  6  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23615444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAG8bgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(5S)-5-amino-5-carboxy-pentyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(5<I>S</I>)-5-amino-5-carboxypentyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(5S)-5-amino-5-carboxy-pentyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDGJAHTZVHVLOT-JAMMHHFISA-N

> <PUBCHEM_XLOGP3_AA>
-5.5

> <PUBCHEM_EXACT_MASS>
276.13213636

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
276.29

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

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

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.13213636

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  3
15  8  6

$$$$