53857243
  -OEChem-04252422322D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  3  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53857243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMIEAikAyRiRACD8KBhDzhImDw4ZpgIIKLhk5GEIAhggADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(5-chloranyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClN2S/c1-20(2)14-7-3-12(4-8-14)5-10-17-19-15-11-13(18)6-9-16(15)21-17/h3-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GTZOEAAJWUIIHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
314.0644474

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.0644474

> <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>
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>
11  12  8
11  18  8
12  19  8
14  15  1
18  20  8
19  21  8
2  12  8
2  13  8
20  21  8
4  11  8
4  13  8
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$