40939889
  -OEChem-05082423012D

 54 56  0     1  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
   12.7619   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 N   0  0  3  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
    7.7619   -1.2990    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
   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
    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
    9.2619   -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
    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
   12.2619   -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
    7.7619   -3.0311    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
    6.2619    1.2990    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
    6.7619    2.1651    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
   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   -2.7020    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
    6.4519   -1.8360    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
    7.2368    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
   12.8445   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -3.3411    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
    5.7869    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9005    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
   13.3819   -3.0311    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 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  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  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  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
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40939889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYyybMIEgisAyTyTACD8KBhCjhImD04ZJgKMLLgkZGEIAhkgAD4yAeYkYIOiAAAQAAQAQAQAACAACACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-4-pentenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]pent-4-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]pent-4-enoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3S/c1-3-25(12-13-26)19-10-8-17(16(2)14-19)15-18(9-11-22(27)28)23-24-20-6-4-5-7-21(20)29-23/h4-8,10,14-15,26H,3,9,11-13H2,1-2H3,(H,27,28)/p-1/b18-15+

> <PUBCHEM_IUPAC_INCHIKEY>
LDTYFSRFOJSQEL-OBGWFSINSA-M

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
409.15858884

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N2O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.15858884

> <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  19  8
1  23  8
14  16  8
23  24  8
23  25  8
24  26  8
25  28  8
26  29  8
28  29  8
6  19  8
6  24  8
7  12  8
7  14  8
8  16  8
8  9  8
9  12  8

$$$$