119584
  -OEChem-05112402222D

 54 56  0     1  0  0  0  0  0999 V2000
    7.1962   -4.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIQAAAADB7hmC4yxoPABACIAiVSUACCCAAkJwAIiIEObsgOJjaF95uHOWjm9hmY6YeY2SGeCCAAIgAIABAQQABEABAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-5-chloro-2-ethoxy-<I>N</I>-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-5-chloranyl-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)morpholin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YPELFRMCRYSPKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
421.1568475

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
421.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N

> <PUBCHEM_CACTVS_TPSA>
76.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.1568475

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  20  8
17  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
9  13  3

$$$$