52848397
  -OEChem-05122404132D

 36 38  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
    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
    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
    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
    8.6279   -1.7320    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
    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
    9.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.7320    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
    8.2479    0.0000    0.0000 H   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
    7.3179   -2.2690    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
    6.1279   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 23  3  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52848397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiAywbIIEAi0ByRiRACj8KBhDzhImDwwZpgIoKLhk5GEIAhggADoyAcQgAAOAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>Z</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile

> <PUBCHEM_IUPAC_NAME>
(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenylpenta-2,4-dienenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4Z)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phenyl-penta-2,4-dienenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13ClN2S/c1-13(9-14-5-3-2-4-6-14)10-15(12-21)19-22-17-11-16(20)7-8-18(17)23-19/h2-11H,1H3/b13-9-,15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
SCTGWURBCUBKGK-VIYDEIPASA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
336.0487973

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=CC=CC=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl

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

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.0487973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  15  8
12  16  8
13  18  8
13  19  8
15  16  8
18  20  8
19  21  8
2  6  8
2  7  8
20  22  8
21  22  8
3  5  8
3  7  8
5  11  8
5  6  8
6  12  8

$$$$