40939887
  -OEChem-04252406142D

 51 53  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
   11.2619    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
    7.7619   -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
    9.2619    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
    6.7619   -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
   12.2619   -1.2990    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
    7.7619   -2.1651    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    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
   12.7619   -2.1651    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
    2.0000    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
   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
   11.3695    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.6451    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
    9.5719    0.9699    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
    6.4519   -0.9699    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
   12.2619   -0.1870    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    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.4751    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    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 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 20  2  0  0  0  0
  5 23  1  0  0  0  0
  6 26  3  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40939887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gQyybMIEAi8ByTyTACD8KBhCjhImD04ZJgIoLLgkZGEIAhkwADoyAc0gIAOiAAAQAAQAQAQAACAACACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O2S/c1-3-26(12-6-11-24)19-10-9-17(16(2)13-19)14-18(15-22(27)28)23-25-20-7-4-5-8-21(20)29-23/h4-5,7-10,13-14H,3,6,12,15H2,1-2H3,(H,27,28)/p-1/b18-14+

> <PUBCHEM_IUPAC_INCHIKEY>
OSYDPUDPRHKUDZ-NBVRZTHBSA-M

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
404.14327313

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N3O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.14327313

> <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  20  8
1  22  8
10  11  8
10  12  8
11  14  8
13  14  8
22  23  8
22  24  8
23  25  8
24  28  8
25  29  8
28  29  8
5  20  8
5  23  8
7  12  8
7  13  8

$$$$