3505101
  -OEChem-05112402242D

 38 41  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3505101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgQQAAAADAyh3gIwwbLIFAisAyVyVAKD+KBhKjhImDxwZNgLIKLgkZWHIAhglAD6yIcQgAAOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-p-dioxin-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O3S/c21-17(15-11-22-8-9-23-15)19-13-5-3-4-12(10-13)18-20-14-6-1-2-7-16(14)24-18/h1-7,10-11H,8-9H2,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WXENNJFPZHMJRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
338.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(=CO1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(=CO1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.07251349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
1  8  8
11  12  8
11  20  8
12  21  8
13  16  8
14  16  8
20  22  8
21  23  8
22  23  8
6  12  8
6  8  8
7  10  8
7  13  8
9  10  8
9  14  8

$$$$