59823
  -OEChem-05102413532D

 55 58  0     1  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -4.3971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    2.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    3.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 47  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQACAAACDzh1g4z17MIFgikASRiZACD+KlhKjhJmDw+bJiPNqLk+ZuGOCjuwBPb6CeQQAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidyl]-3-(4-fluorophenoxy)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidinyl]-3-(4-fluorophenoxy)-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluoranylphenoxy)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidino]-3-(4-fluorophenoxy)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGMKTIJBFUMVIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
415.17297642

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
77.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.17297642

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  18  8
18  19  8
18  20  8
19  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
14  3  3
7  16  8
7  19  8

$$$$