54688753
  -OEChem-05132418262D

 49 51  0     0  0  0  0  0  0999 V2000
    4.2704    3.8727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.4612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4185   -3.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    2.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -3.0067    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6865   -0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419   -2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404   -3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -4.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262   -4.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262   -1.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109   -4.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   -4.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   -1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109   -1.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -1.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    0.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    2.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    1.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    3.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  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 46  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  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54688753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHwIQCAAADAbhmC4wAIPABgCIAiFWUACCAAAgJwAIiIEIAsgKJDKB0xCHIAAglgCYmQcYiICOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-chloro-6-fluoro-phenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1-[3-(4-morpholin-4-iumyl)propyl]-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1-(3-morpholin-4-ium-4-ylpropyl)-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chloro-6-fluoro-benzyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22ClFN2O3/c20-16-3-1-4-17(21)14(16)13-15-18(24)5-8-23(19(15)25)7-2-6-22-9-11-26-12-10-22/h1,3-5,8,24H,2,6-7,9-13H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
NEHOGKXGYWUECI-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
381.1381235

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23ClFN2O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
381.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=CC=C3Cl)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=CC=C3Cl)F)O

> <PUBCHEM_CACTVS_TPSA>
54.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.1381235

> <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

$$$$