67893447
  -OEChem-05052411182D

 56 58  0     0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 20  2  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67893447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMIEAikAyRiRACD8KBhCjhImDw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline

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

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2S/c1-3-5-9-17-25(18-10-6-4-2)20-15-13-19(14-16-20)23-24-21-11-7-8-12-22(21)26-23/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ONJJHUAOSWZJRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8

> <PUBCHEM_EXACT_MASS>
366.21297014

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN(CCCCC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN(CCCCC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.21297014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  20  8
1  21  8
10  13  8
10  14  8
13  18  8
14  19  8
17  18  8
17  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  20  8
3  22  8

$$$$