58291273
  -OEChem-05142423142D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gAwz7IIFAisAyTyTACD+KBhKjhImDw2bNgMJqLksZuGOijkwBHo6IeQ0AIOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO2S/c1-2-15(18)19-12-9-7-11(8-10-12)16-17-13-5-3-4-6-14(13)20-16/h2-10H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AMBPPLCGLSEDOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
281.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
281.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.05104977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  6  8
1  7  8
10  15  8
11  16  8
12  17  8
13  14  8
13  15  8
16  17  8
4  6  8
4  8  8
5  10  8
5  9  8
7  11  8
7  8  8
8  12  8
9  14  8

$$$$