60837069
  -OEChem-04192404232D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000    2.6651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -2.3551    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 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 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
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60837069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYQAAAADArBXiQywbLIEAikAyRiRACD8KBhDzhImLw4ZpgIIKLh05GEIAhgkADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN2S/c1-11-2-5-13(6-3-11)18-9-8-16-19-14-10-12(17)4-7-15(14)20-16/h2-7,10,18H,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NKQWUSKJHJOFEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
302.0644474

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NCCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NCCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.0644474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
13  17  8
14  18  8
15  19  8
18  19  8
2  10  8
2  7  8
4  7  8
4  9  8
8  11  8
8  12  8
9  10  8
9  14  8

$$$$