35746174
  -OEChem-04252400162D

 39 42  0     0  0  0  0  0  0999 V2000
    2.9273    0.4527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -0.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
35746174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIwz7IIFAisAyTyTACD+KBhKjhImD027JgNJrLksZuGOCrkwBHq6Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-butenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enoate

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15NO4S/c21-18(22)11-13(19-20-14-3-1-2-4-17(14)25-19)9-12-5-6-15-16(10-12)24-8-7-23-15/h1-6,9-10H,7-8,11H2,(H,21,22)/p-1/b13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
MQGAKPOYAAFWIV-LCYFTJDESA-M

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
352.06435410

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C=C(CC(=O)[O-])C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)/C=C(/CC(=O)[O-])\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.06435410

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
1  19  8
10  17  8
16  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  15  8
6  20  8
7  11  8
7  16  8
8  10  8
8  11  8

$$$$