24825239
  -OEChem-05092403432D

 36 38  0     0  0  0  0  0  0999 V2000
    7.7619    1.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    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
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    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   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  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 12  1  0  0  0  0
  4 14  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 13  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
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  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 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMIEAikAyRiRACD8KBhDzhImDw4ZpgIIKLhk5GEIAhggADoyAcQgAAOCAAAAAIBAQAQAAAABAICAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClN2S/c1-20(2)13-9-7-12(14(18)11-13)8-10-17-19-15-5-3-4-6-16(15)21-17/h3-11H,1-2H3/b10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ZMMKCFADIUYHHW-CSKARUKUSA-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=CC=CC=C3S2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC(=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2)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>
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>
11  12  8
11  18  8
12  19  8
18  20  8
19  21  8
2  11  8
2  14  8
20  21  8
4  12  8
4  14  8
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$