58291240
  -OEChem-05132417182D

 34 36  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
    6.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -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    1.2990    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
    6.7619    0.4330    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
    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
    7.7619    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
    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
    8.2619    3.0311    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
    6.7619   -1.2990    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
    6.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.2990    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
    8.7988    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    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
    5.6419   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gAyz7IIFAisAyTyTACD+KBhKjhImDw2bNgMJqLksZuGOijmwBHo6IeQwGAOIAACAAAIAQBAAAQAABACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO2S/c1-3-16(19)20-14-9-8-11(2)10-12(14)17-18-13-6-4-5-7-15(13)21-17/h3-10H,1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PPIVRKWBIXTAEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
295.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OC(=O)C=C)C2=NC3=CC=CC=C3S2

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

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  6  8
10  11  8
10  14  8
11  15  8
12  13  8
14  17  8
15  18  8
17  18  8
4  11  8
4  6  8
5  7  8
5  8  8
7  9  8
8  12  8
9  13  8

$$$$