61399135
  -OEChem-05042406162D

 26 28  0     0  0  0  0  0  0999 V2000
    7.1279   -1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5443    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.3660    0.0000 N   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
    6.1279    0.3660    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
    7.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2320    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
    9.1279    0.3660    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
    8.6279    1.2320    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
    7.3179    1.7690    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
    8.9379   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.7690    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
   10.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61399135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYQAAAADAqBXiAwwbJIEAikAyRiRACD8KBhDzhImDwwZpgIIKLhk5GEIAhgkADoyAcQgAAOCAIAAAIBAQAQBAAABAICAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8Cl2N2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
RDWAKDPTLPSZOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
293.9785248

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8Cl2N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1N)Cl)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1N)Cl)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.9785248

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  15  8
11  16  8
12  17  8
13  18  8
14  15  8
14  16  8
17  18  8
3  7  8
3  9  8
4  7  8
4  8  8
6  10  8
6  11  8
8  12  8
8  9  8
9  13  8

$$$$