70394418
  -OEChem-05062415202D

 41 43  0     1  0  0  0  0  0999 V2000
   13.7619   -1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6783    0.4273    0.0000 N   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
   12.7619   -1.3660    0.0000 C   0  0  3  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
   12.2619   -2.2320    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
    7.7619    0.3660    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
    9.2619   -0.5000    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
    8.2619    1.2320    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
    5.2619    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
    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
   12.8445   -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
   13.0719   -0.8291    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
   11.7249   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -2.5420    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
    9.5719   -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
    7.9519   -1.0369    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  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70394418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYAAAAADA+h3kIyx7IIFAikAyRiRACD+KBhKjhImDw2bpgMJqLksZuGOCjkwBHo6AeQwAAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-[4-(3-chlorobutoxy)phenyl]vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-[4-(3-chlorobutoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-[4-(3-chloranylbutoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-[4-(3-chlorobutoxy)phenyl]vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClNOS/c1-14(20)12-13-22-16-9-6-15(7-10-16)8-11-19-21-17-4-2-3-5-18(17)23-19/h2-11,14H,12-13H2,1H3/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
PSGKXGFTJMFJAL-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
343.0797631

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
343.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2)Cl

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.0797631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  1  3
10  15  8
10  16  8
11  15  8
12  16  8
13  14  8
13  20  8
14  21  8
2  13  8
2  17  8
20  22  8
21  23  8
22  23  8
4  14  8
4  17  8
9  11  8
9  12  8

$$$$