3931641
  -OEChem-04232407342D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783   -0.2628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -0.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  2 49  1  0  0  0  0
  3 24  2  0  0  0  0
  4 18  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  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
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  3  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3931641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADgiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkcIPwAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-(4-<I>tert</I>-butylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO2S/c1-22(2,3)17-11-8-15(9-12-17)14-16(10-13-20(24)25)21-23-18-6-4-5-7-19(18)26-21/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FSDXIGPNGPLGEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
365.14495015

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.14495015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  20  8
10  13  8
11  14  8
12  13  8
12  14  8
15  16  1
20  21  8
20  22  8
21  23  8
22  25  8
23  26  8
25  26  8
4  18  8
4  21  8
6  10  8
6  11  8

$$$$