69197372
  -OEChem-05062405542D

 51 54  0     1  0  0  0  0  0999 V2000
    5.5443    1.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    3.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  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
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69197372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQAAAAADAzh3g4yx7MIFAikAyRiRACD+KBhKjhImDw+7JgPJqLksZuPOCrkwBH66Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[1-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-[5-(5-fluoranyl-1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propyl]morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN2O3S/c1-3-20(24-8-10-26-11-9-24)27-18-12-14(4-6-17(18)25-2)21-23-16-13-15(22)5-7-19(16)28-21/h4-7,12-13,20H,3,8-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MFNMIKPMCPIWDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
402.14134194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(N1CCOCC1)OC2=C(C=CC(=C2)C3=NC4=C(S3)C=CC(=C4)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(N1CCOCC1)OC2=C(C=CC(=C2)C3=NC4=C(S3)C=CC(=C4)F)OC

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14134194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  21  8
1  23  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  27  8
25  28  8
27  28  8
7  21  8
7  22  8
8  11  3

$$$$