58828192
  -OEChem-05102419332D

 32 34  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
   10.1279   -0.0000    0.0000 N   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
    7.1279   -0.0000    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
    6.1279   -0.0000    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
    4.5981   -0.5000    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
    7.6279   -0.8660    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
    8.6279   -0.8660    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
   10.6279   -0.8660    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
    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
    7.3179    1.4030    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
    8.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4030    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
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.1760    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
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  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 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58828192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMIEAikAyRiRACD8KBhDzhImDw4ZpgIIKLhk5GEIAhggADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JTJKNVJLPWBSFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
288.0487973

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.0487973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

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

$$$$