7131070
  -OEChem-06202408562D

 39 40  0     0  0  0  0  0  0999 V2000
    2.0000   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7131070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgIAAAAAAAPhgEYAAAMABAAIAAEQEAAAAAAAAAAAAACIAABCQAAAACBTAAAABgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-chloroacetyl)piperazin-1-yl]-1-morpholino-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-chloro-1-oxoethyl)-1-piperazinyl]-1-(4-morpholinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-chloroacetyl)piperazin-1-yl]-1-morpholin-4-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-chloroacetyl)piperazin-1-yl]-1-morpholin-4-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-chloranylethanoyl)piperazin-1-yl]-1-morpholin-4-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-chloroacetyl)piperazino]-1-morpholino-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20ClN3O3/c13-9-11(17)15-3-1-14(2-4-15)10-12(18)16-5-7-19-8-6-16/h1-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
YGHXRSQVSHCCID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
289.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$
