4181007
  -OEChem-05261304262D

 28 28  0     0  0  0  0  0  0999 V2000
    4.5981    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4181007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAYCAAACADhgAYACAJiBgAIAAGQGAAAAAAAAAASIAEIAAACABAAgAADQAAEEACQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(morpholinoamino)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-morpholinylamino)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(morpholin-4-ylamino)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(morpholin-4-ylamino)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-(morpholinoamino)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N2O4/c11-7(1-2-8(12)13)9-10-3-5-14-6-4-10/h1-6H2,(H,9,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
NJJCHSPOCMSGND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
202.095357

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
202.20776

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1NC(=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1NC(=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.095357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$