63112573
  -OEChem-05062417422D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000    1.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63112573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYQAAAADAqBXiAywbJIEAikAyRiRACD8KBhDzhImDwwZpgIIKLh05GEIAhggADoyAcQgEAOCAICAAICAQAQBAQABAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-4,6-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-4,6-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-1,3-benzothiazol-2-yl)-4,6-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-4,6-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-1,3-benzothiazol-2-yl)-4,6-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(5-chloro-1,3-benzothiazol-2-yl)-4,6-dimethyl-phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN2S/c1-8-5-9(2)14(17)11(6-8)15-18-12-7-10(16)3-4-13(12)19-15/h3-7H,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMZHPCUEUILSQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
288.0487973

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.8

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

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

> <PUBCHEM_CACTVS_TPSA>
67.2

> <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>
12  13  8
12  16  8
13  17  8
16  18  8
17  19  8
18  19  8
2  13  8
2  8  8
3  12  8
3  8  8
5  10  8
5  6  8
6  7  8
7  11  8
9  10  8
9  11  8

$$$$