69197375
  -OEChem-05052423402D

 51 54  0     0  0  0  0  0  0999 V2000
    5.5443    2.1594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -3.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -3.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    4.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  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 19  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
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 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 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 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 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69197375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQAAAAADAzh3g4yx7MIFAikAyRiRACD+KBhKjhImDw+7JgPJqLksZuHOCrmwBH66Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN2O3S/c1-25-18-5-3-15(21-23-17-14-16(22)4-6-20(17)28-21)13-19(18)27-10-2-7-24-8-11-26-12-9-24/h3-6,13-14H,2,7-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QZISLWVKTMBPLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
402.14134194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC3=C(S2)C=CC(=C3)F)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC3=C(S2)C=CC(=C3)F)OCCCN4CCOCC4

> <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>
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>
1  19  8
1  23  8
15  16  8
15  18  8
16  17  8
17  20  8
18  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  19  8
7  22  8

$$$$