24242775
  -OEChem-05112403442D

 48 51  0     1  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    1.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    0.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368    0.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368    1.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 44  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24242775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYywbMIFAikAyRiRACD8KBhCjhImDw4ZJgKYKLg0ZGXIAhggAD4yAcQgAAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-morpholinophenyl)methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[2-(4-morpholinyl)phenyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzothiazol-2-ylmethyl)-<I>N</I>-methyl-1-(2-morpholin-4-ylphenyl)methanamine

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-morpholin-4-ylphenyl)methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-morpholin-4-ylphenyl)methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzothiazol-2-ylmethyl-methyl-(2-morpholinobenzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3OS/c1-22(15-20-21-17-7-3-5-9-19(17)25-20)14-16-6-2-4-8-18(16)23-10-12-24-13-11-23/h2-9H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RNFVYNOINUMJAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
353.15618354

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1N2CCOCC2)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1N2CCOCC2)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.15618354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
1  20  8
13  16  8
15  17  8
16  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  19  8
5  21  8
8  13  8
8  9  8
9  15  8

$$$$