25356633
  -OEChem-05062411072D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -3.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -3.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1090    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 25  1  0  0  0  0
  3 25  2  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 21  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25356633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjB3gQwybMIEAisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEIAhkgADoyAeYyAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidyl)phenyl]hex-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidinyl)phenyl]-5-hexenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidinophenyl)hex-5-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O2S/c27-23(28)10-6-7-19(24-25-21-8-2-3-9-22(21)29-24)17-18-11-13-20(14-12-18)26-15-4-1-5-16-26/h2-3,8-9,11-14,17H,1,4-7,10,15-16H2,(H,27,28)/p-1/b19-17+

> <PUBCHEM_IUPAC_INCHIKEY>
JXNAGQMUTYRMOX-HTXNQAPBSA-M

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
405.16367422

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N2O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=CC=C(C=C2)C=C(CCCC(=O)[O-])C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=CC=C(C=C2)/C=C(\CCCC(=O)[O-])/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.16367422

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
5  21  8
5  24  8

$$$$