52540265
  -OEChem-04192409322D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -3.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  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>
52540265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTASD+KBlKjhImD027NgPJrLktZuHOSrkwBH66Yfa7DzOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazol-2-ylmethyl 4-allyloxy-3-methoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-4-prop-2-enoxybenzoic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate

> <PUBCHEM_IUPAC_NAME>
1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxy-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-allyloxy-3-methoxy-benzoic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO4S/c1-3-10-23-15-9-8-13(11-16(15)22-2)19(21)24-12-18-20-14-6-4-5-7-17(14)25-18/h3-9,11H,1,10,12H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HSMYUAHDXGOFJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
355.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.08782920

> <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>
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  7  8
1  9  8
10  14  8
10  15  8
12  13  8
12  14  8
13  18  8
15  18  8
16  20  8
17  21  8
20  21  8
6  8  8
6  9  8
7  16  8
7  8  8
8  17  8

$$$$