40940012
  -OEChem-05042407012D

 45 47  0     1  0  0  0  0  0999 V2000
    4.6783    1.2377    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   -0.4330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    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
    7.7619   -0.4330    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
    9.2619    0.4330    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
    6.7619   -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   -1.2990    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
   11.2619    0.4330    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   -1.2990    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
    3.7320   -0.0670    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
    2.8660   -0.5670    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
    2.0000   -0.0670    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
   12.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.7430    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
   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
    2.8660    2.0530    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
    1.4631    1.2430    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 16  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 27  3  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 30  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 26  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 27  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  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 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40940012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gQyybMIEAi8ByTyTACD8KBhCjhImD04ZJgIoLLgkZGEIAhkwADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2S/c1-24(12-4-11-22)17-9-7-15(8-10-17)13-16(14-20(25)26)21-23-18-5-2-3-6-19(18)27-21/h2-3,5-10,13H,4,12,14H2,1H3,(H,25,26)/p-1/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
ADPYFCLSKYEEET-DTQAZKPQSA-M

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
376.11197300

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N3O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.11197300

> <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  16  8
1  20  8
11  14  8
12  15  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  16  8
5  21  8
7  11  8
7  12  8
9  14  8
9  15  8

$$$$