54715940
  -OEChem-05062413322D

 49 51  0     0  0  0  0  0  0999 V2000
    2.0000    1.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -5.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -5.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -2.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -2.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -5.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -5.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -2.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -2.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54715940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgIQCAAADAbhmCYwAIPABgCIAiFWUACCAAAgJwAIiIEIAsgKJDKB0xCHIAAglgCYmQcYiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-[3-(4-morpholin-4-iumyl)propyl]-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2,4-dichlorophenyl)methyl]-1-(3-morpholin-4-ium-4-ylpropyl)-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dichlorobenzyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22Cl2N2O3/c20-15-3-2-14(17(21)13-15)12-16-18(24)4-7-23(19(16)25)6-1-5-22-8-10-26-11-9-22/h2-4,7,13,24H,1,5-6,8-12H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
ATNJFVDMOXMPJG-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
397.1085730

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23Cl2N2O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
398.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
54.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.1085730

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
16  20  8
17  19  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  15  8
7  16  8

$$$$