70779147
  -OEChem-04262409252D

 47 48  0     1  0  0  0  0  0999 V2000
    4.2690   -4.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  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
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70779147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07GUIAhglgDIyAcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-aminopropanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-amino-1-oxopropyl)-5-butyl-1-(4-chlorophenyl)-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-aminopropanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(3-aminopropanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-azanylpropanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-aminopropanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24ClN3O2/c1-2-3-4-15-11-20(14-7-5-13(18)6-8-14)17(23)12-21(15)16(22)9-10-19/h5-8,15H,2-4,9-12,19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JBTKKHVVGPVZIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
337.1557047

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1CN(C(=O)CN1C(=O)CCN)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1CN(C(=O)CN1C(=O)CCN)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.1557047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8
7  9  3

$$$$