54924632
  -OEChem-04232406282D

 32 34  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
    7.6279   -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
    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
    8.6279   -0.5000    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
    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
   10.6279   -0.5000    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
   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
    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
   11.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.9766    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
    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
    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
   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
    2.3291   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54924632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYQAAAADArBXiQywbLIEAikAyRiRACD8KBhDzhImLw4ZpgIYKLhk5GUIAhgkADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-chloro-1,3-benzothiazol-2-yl)methyl-(p-tolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN2S/c1-10-2-5-12(6-3-10)17-9-15-18-13-8-11(16)4-7-14(13)19-15/h2-8,17H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IHGJSRKPADWZSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
288.0487973

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
53.2

> <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>
10  15  8
11  16  8
12  15  8
12  16  8
13  17  8
14  18  8
17  18  8
2  6  8
2  9  8
4  6  8
4  8  8
7  10  8
7  11  8
8  13  8
8  9  8
9  14  8

$$$$