5808373
  -OEChem-04192422212D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783    0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5808373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkUIOAAACAAAAAQAAAAQAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(m-tolyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(m-tolyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO2S/c1-13-5-4-6-14(11-13)12-15(9-10-18(21)22)19-20-16-7-2-3-8-17(16)23-19/h2-8,11-12H,9-10H2,1H3,(H,21,22)/b15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
VWJGOXKVHGFKKY-NTCAYCPXSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
323.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.09799996

> <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>
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  11  8
1  7  8
10  13  8
10  15  8
11  12  8
11  16  8
12  17  8
13  14  8
14  18  8
15  19  8
16  21  8
17  22  8
18  19  8
21  22  8
4  12  8
4  7  8

$$$$