34903266
  -OEChem-04262407592D

 30 32  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 21  3  0  0  0  0
  5 22  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 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiAwwbIIEAi0ByRiRACj8KBhDzhImDwwZpgIoKLhk5GEIAhggADoyA8QgAAOQAIAAAIAAQCABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-vinyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-2-cyano-ethenyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-vinyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H8ClN3S/c18-14-5-6-16-15(8-14)21-17(22-16)13(10-20)7-11-1-3-12(9-19)4-2-11/h1-8H/b13-7+

> <PUBCHEM_IUPAC_INCHIKEY>
KQSCIBPZPXYUOM-NTUHNPAUSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
321.0127461

> <PUBCHEM_MOLECULAR_FORMULA>
C17H8ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl)C#N

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

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.0127461

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
2  7  8
2  8  8
3  6  8
3  8  8
6  10  8
6  7  8
7  11  8

$$$$