17593914
  -OEChem-05032422572D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  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
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17593914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADQjl1gawwbMIFAikASRiRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQAAAKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[2-(2-phenylsulfanylethoxy)ethyl]-4-piperidyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[2-[2-(phenylthio)ethoxy]ethyl]-4-piperidinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[2-[2-(phenylthio)ethoxy]ethyl]-4-piperidyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2OS2/c1-2-6-19(7-3-1)26-17-16-25-15-14-24-12-10-18(11-13-24)22-23-20-8-4-5-9-21(20)27-22/h1-9,18H,10-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
JAJPVHZBJVFUHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
398.14865580

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOCCSC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOCCSC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.14865580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
1  14  8
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  12  8
5  15  8

$$$$