40651987
  -OEChem-04262404392D

 42 44  0     0  0  0  0  0  0999 V2000
    4.9164    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5680    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 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40651987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTACD+KBhKjhImD02bJgMJrLksZuGeCjkwBHo6Ae0wBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO3S/c1-2-10-24-16-7-5-6-14(12-16)11-15(13-19(22)23)20-21-17-8-3-4-9-18(17)25-20/h2-9,11-12H,1,10,13H2,(H,22,23)/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
VWJBPMSLHCYFSE-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
351.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC1=CC=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2

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

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
11  12  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  21  8
19  20  8
5  12  8
5  7  8

$$$$