909
  -OEChem-05072402022D

 22 21  0     1  0  0  0  0  0999 V2000
    6.8671    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACRLAAAAAEAAAAAAIGAAAACABIAgAAAQAAEAAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(aminomethyleneamino)pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(aminomethylideneamino)pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(aminomethylideneamino)pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(aminomethylideneamino)pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(azanylmethylideneamino)pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(aminomethyleneamino)glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NRXIKWMTVXPVEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
174.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
174.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)N=CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(C(=O)O)N=CN

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8  7  3

$$$$