54014964
  -OEChem-05062417342D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6783    2.7383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 42  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
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  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 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  3  0  0  0
 16 35  1  0  0  0  0
 17 19  1  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>
54014964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIwx7IIFgikAyRiRACD+KBhKjhImDw2bJgMNqLksZuGeCjkwBHo6AfQwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butan-1-ol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butan-1-ol

> <PUBCHEM_IUPAC_NAME>
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2S/c21-12-3-4-13-22-16-7-5-6-15(14-16)10-11-19-20-17-8-1-2-9-18(17)23-19/h1-2,5-11,14,21H,3-4,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
KUZLJHTUBIWHJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
325.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCCO

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.11365002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
1  17  8
10  11  8
10  15  8
12  18  8
13  14  8
13  20  8
14  21  8
15  18  8
16  19  1
20  22  8
21  23  8
22  23  8
4  14  8
4  17  8
9  11  8
9  12  8

$$$$