49651756
  -OEChem-04192422482D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783    2.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  2 40  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49651756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkwADoyAc0gMAOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO2S/c1-2-13-7-9-14(10-8-13)11-15(12-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-11H,2,12H2,1H3,(H,21,22)/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
DWZGIFLQIXBUNU-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
323.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)/C=C(/CC(=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  12  8
1  7  8
12  13  8
12  18  8
13  19  8
14  16  8
15  17  8
18  21  8
19  22  8
21  22  8
4  13  8
4  7  8
6  14  8
6  15  8
8  16  8
8  17  8

$$$$