52374572
  -OEChem-04192400012D

 35 38  0     0  0  0  0  0  0999 V2000
    4.1671   -0.6724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0838    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0838    2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  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 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  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>
52374572

> <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+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)acrylonitrile

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

> <PUBCHEM_IUPAC_INCHIKEY>
CWMFWCOHWFSOJN-RAXLEYEMSA-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(C=CC=C2O1)C=C(C#N)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=CC=C2O1)/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  16  8
1  17  8
11  14  8
12  14  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  16  8
4  18  8
6  7  8
6  8  8
7  11  8
8  12  8

$$$$