52570082
  -OEChem-05082405582D

 29 31  0     0  0  0  0  0  0999 V2000
    2.0000    1.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52570082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiAwwbIIEAi0ByRiRACj8KBhDzhImDwwZpgIoKLhk5GEIAhggADoyAcQgAAOAAIAAAIBAQAABAAABAICAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H8Cl2N2S/c17-12-5-6-15-14(8-12)20-16(21-15)11(9-19)7-10-3-1-2-4-13(10)18/h1-8H/b11-7+

> <PUBCHEM_IUPAC_INCHIKEY>
YTQWRDQRKOLQRY-YRNVUSSQSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
329.9785248

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8Cl2N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.9785248

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
11  15  8
12  16  8
12  17  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
3  7  8
3  8  8
4  6  8
4  8  8
6  10  8
6  7  8
7  11  8

$$$$