7515717
  -OEChem-04252421302D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -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
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1651    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
   12.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    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
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    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
   10.6793   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.1870    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
    7.2368    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    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 26  1  0  0  0  0
  3 26  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 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  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 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7515717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gQyybMIEAisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEIAhkwADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2S/c1-3-23(4-2)17-11-9-15(10-12-17)13-16(14-20(24)25)21-22-18-7-5-6-8-19(18)26-21/h5-13H,3-4,14H2,1-2H3,(H,24,25)/p-1/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
PGBUNKYJBUMARR-DTQAZKPQSA-M

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
365.13237409

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N2O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

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

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

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.13237409

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
1  20  8
10  13  8
11  14  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  18  8
5  21  8
6  10  8
6  11  8
9  13  8
9  14  8

$$$$