54425876
  -OEChem-04232402052D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  3  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54425876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAzh3gYyx7MIFAikAyRiRACD+KBhKjhImDw+bJgMJqLksZuGOCjmwBHo6AeQwAAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]-N,N-diethyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-<I>N</I>,<I>N</I>-diethylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]propyl-diethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2OS/c1-3-24(4-2)16-7-17-25-19-13-10-18(11-14-19)12-15-22-23-20-8-5-6-9-21(20)26-22/h5-6,8-15H,3-4,7,16-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEAMLVVPKWTPNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
366.17658463

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.17658463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  21  8
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
18  22  1
19  20  8
19  23  8
20  24  8
23  25  8
24  26  8
25  26  8
4  20  8
4  21  8

$$$$