71967330
  -OEChem-04192403122D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  3  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  3  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71967330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADByh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c1-13(2)24-17-9-8-14(11-18(17)23-3)10-15(12-21)20-22-16-6-4-5-7-19(16)25-20/h4-11,13H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWEJDXSBVPGBMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <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>
1

> <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  18  8
11  12  8
15  19  1
16  17  8
16  20  8
17  21  8
20  22  8
21  23  8
22  23  8
4  17  8
4  18  8
7  11  8
7  9  8
8  10  8
8  12  8
9  10  8

$$$$