45871427
  -OEChem-05102411312D

 29 31  0     0  0  0  0  0  0999 V2000
    2.0000    1.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -3.1350    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 18  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  2  0  0  0  0
 12 17  1  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  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45871427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AQBEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHQYAAAAADAqBXigwwbIIEAi0ByRiRACj8KBhDzhImDwwZpgIoKLhk5GEIAhggADoyAcQgAAOAAIAAAIAAQAABAAABAACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-2-propenenitrile

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H8ClFN2S/c17-12-4-5-15-14(8-12)20-16(21-15)11(9-19)6-10-2-1-3-13(18)7-10/h1-8H/b11-6-

> <PUBCHEM_IUPAC_INCHIKEY>
FIGPWKFENQKHNR-WDZFZDKYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
314.0080753

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8ClFN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.8

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

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

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.0080753

> <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
2  7  8
2  8  8
4  6  8
4  8  8
6  10  8
6  7  8
7  11  8

$$$$