40622541
  -OEChem-04252413032D

 48 51  0     0  0  0  0  0  0999 V2000
    4.6783    2.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3603    0.0000 N   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
    6.2619    0.4330    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
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    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
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6651    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
    8.2619   -1.2990    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
    7.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -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
    2.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0311    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
    7.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    3.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3551    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
    6.4519   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 24  1  0  0  0  0
  3 48  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  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 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40622541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTACD+KBhKjhImD02bJgMJrLksZuGeCjkwBHo6Ae0wCAOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-20-11-5-7-13-22(20)29-24)14-18-10-4-6-12-21(18)28-16-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,26,27)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
WAMDQHLDRCEJRF-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
401.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  8  8
11  16  8
12  13  8
12  18  8
13  19  8
14  20  8
16  21  8
17  25  8
17  26  8
18  22  8
19  23  8
20  21  8
22  23  8
25  27  8
26  28  8
27  29  8
28  29  8
5  13  8
5  8  8
7  11  8
7  14  8

$$$$