20998227
  -OEChem-04252406102D

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    4.6783    2.1038    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    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    3.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.5111    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
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    6.4519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7988    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7249    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5 31  3  0  0  0  0
  6  9  2  0  0  0  0
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  7  8  1  0  0  0  0
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  7 17  2  0  0  0  0
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  9 11  1  0  0  0  0
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 17 39  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20998227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwHAOIAADAAAAQQBAAAYAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(m-tolylmethoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(3-methylbenzyl)oxy-phenyl]acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O2S/c1-3-29-24-15-19(11-12-23(24)30-17-20-8-6-7-18(2)13-20)14-21(16-27)26-28-22-9-4-5-10-25(22)31-26/h4-15H,3,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XUAXIHWVENRFSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
426.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC4=CC=CC(=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC4=CC=CC(=C4)C

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
1  20  8
10  11  8
10  13  8
12  13  8
14  15  8
15  22  8
16  18  1
17  23  8
20  21  8
20  26  8
21  27  8
22  23  8
26  28  8
27  29  8
28  29  8
4  19  8
4  21  8
6  12  8
6  9  8
7  14  8
7  17  8
9  11  8

$$$$