10108362
  -OEChem-04192403052D

 36 35  0     1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
 13  9  1  1  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 14 10  1  1  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10108362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACQBgAACAUQAAGEACQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[2-[[(1R)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[2-[[(1R)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[2-[[(1<I>R</I>)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[2-[[(1R)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[2-[[(2R)-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[2-[[(1R)-1,2-dicarboxyethyl]amino]ethylamino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKZRWSNIWNFCIQ-PHDIDXHHSA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
292.09066547

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
292.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.09066547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  10  5
13  9  5

$$$$