6289545
  -OEChem-04252413092D

 35 38  0     0  0  0  0  0  0999 V2000
    4.9718   -1.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   -0.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    1.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   -0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    1.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    2.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6289545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIwx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12N2O2S/c19-11-13(18-20-14-3-1-2-4-17(14)23-18)9-12-5-6-15-16(10-12)22-8-7-21-15/h1-6,9-10H,7-8H2/b13-9+

> <PUBCHEM_IUPAC_INCHIKEY>
DNSAEVKFRIAUGP-UKTHLTGXSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
320.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
12  13  8
15  16  8
15  19  8
16  20  8
19  21  8
20  22  8
21  22  8
4  16  8
4  17  8
6  11  8
6  7  8
7  12  8
8  11  8
8  13  8

$$$$