56777759
  -OEChem-04252405132D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  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
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56777759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkwADoyAc0gMAOwAACAAAQAQCAAAQAACACAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
IKNOEILUZOWFPX-GDNBJRDFSA-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(=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)C

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

> <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  14  8
1  9  8
11  12  8
12  16  8
13  16  8
14  15  8
14  18  8
15  19  8
18  22  8
19  23  8
22  23  8
4  15  8
4  9  8
5  13  8
5  7  8
7  11  8

$$$$