7939346
  -OEChem-04232415292D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 25  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7939346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gQyybMIEAisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEIAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4-pentenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/p-1/b17-15+

> <PUBCHEM_IUPAC_INCHIKEY>
AHFVXMGYPPLGIL-BMRADRMJSA-M

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
379.14802415

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N2O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.14802415

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
1  21  8
10  15  8
10  16  8
13  15  8
14  16  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8
5  17  8
5  22  8
6  13  8
6  14  8

$$$$