69246041
  -OEChem-05062401022D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3301   -2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  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 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69246041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAACCrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07GUIAhglgDIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-chlorophenyl)-N-(1-methyl-4-piperidinyl)-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-chlorophenyl)-<I>N</I>-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25ClN4O/c1-21-8-5-14(6-9-21)20-17(23)16-12-19-7-10-22(16)15-4-2-3-13(18)11-15/h2-4,11,14,16,19H,5-10,12H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OHIRPXMQOZVSBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
336.1716891

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)NC(=O)C2CNCCN2C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)NC(=O)C2CNCCN2C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.1716891

> <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>
10  14  3
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$