53700977
  -OEChem-04262407392D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  3  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53700977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBhKjhImDw2bNgMJqLksZuGOCjkwBHo6QeQwKAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-2-enoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23NO3S/c1-2-29-25(28)17-21(26-27-23-10-6-7-11-24(23)31-26)16-19-12-14-22(15-13-19)30-18-20-8-4-3-5-9-20/h3-15,17H,2,16,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTWMMIFTDQTPSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
429.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C=C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.13986477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  9  8
10  15  8
11  16  8
12  13  8
12  19  8
13  20  8
14  15  8
14  16  8
19  22  8
20  23  8
21  25  8
21  26  8
22  23  8
25  27  8
26  28  8
27  29  8
28  29  8
5  13  8
5  9  8
7  10  8
7  11  8
8  17  1

$$$$