73957
  -OEChem-05112418052D

 50 50  0     0  0  0  0  0  0999 V2000
    7.5607    6.1013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   12.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   10.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   10.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   10.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    9.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   12.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   12.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   12.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   12.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    6.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  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 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAACAThkAYyBoMABACAACBCAAACCAAgIAAIiAAOCIgOJiKEMRqHOCCmwBGYqAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO3.ClH/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18;/h5-8H,2-4,9-15H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
SYCBXBCPLUFJID-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
329.1757714

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
329.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2.Cl

> <PUBCHEM_CACTVS_TPSA>
30.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.1757714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
17  20  8
18  21  8
19  20  8
19  21  8

$$$$