168268653
  -OEChem-06192423312D

 40 41  0     0  0  0  0  0  0999 V2000
    3.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  3  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAAAAAACADhgAYAAAMABAAYBAEQEAAAAAAAAAAAAAGIAAACwAAAACAXAAAABgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-morpholino-2-oxo-ethyl)piperazin-1-yl]-3-oxo-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazinyl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_NAME>
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)piperazin-1-yl]-3-oxidanylidene-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-3-[4-(2-keto-2-morpholino-ethyl)piperazino]propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N4O3/c14-2-1-12(18)16-5-3-15(4-6-16)11-13(19)17-7-9-20-10-8-17/h1,3-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
VDFCZUDVKMLXCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
280.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
