54703756
  -OEChem-05132401182D

 59 61  0     1  0  0  0  0  0999 V2000
    2.8660    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 56  1  0  0  0  0
  3 16  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgIACAAADC7hmCYyAIMABgCIAiVSUACCAAAgJwAIiAEIBsgKZDqB0xGVMAhghgCYmQcYiICOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-chlorophenyl)-(4-ethyl-1-piperazinyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-1-(2-methoxyethyl)-6-methyl-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3-chlorophenyl)-(4-ethylpiperazino)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30ClN3O3/c1-4-24-8-10-25(11-9-24)21(17-6-5-7-18(23)15-17)20-19(27)14-16(2)26(22(20)28)12-13-29-3/h5-7,14-15,21,27H,4,8-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KAWOXDQFGFMAFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
419.1975695

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C(C2=CC(=CC=C2)Cl)C3=C(C=C(N(C3=O)CCOC)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C(C2=CC(=CC=C2)Cl)C3=C(C=C(N(C3=O)CCOC)C)O

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.1975695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  16  8
13  17  8
15  19  8
15  20  8
17  22  8
19  24  8
20  25  8
21  22  8
24  28  8
25  28  8
7  16  8
7  21  8
8  15  3

$$$$