4625462
  -OEChem-05052413252D

 50 54  0     0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4625462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgQAAAAADAjh3gYwwbMIFAikAzRjRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholinophenyl)methanimine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-morpholinyl)phenyl]methanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3OS/c1-2-4-23-22(3-1)26-24(29-23)19-7-9-20(10-8-19)25-17-18-5-11-21(12-6-18)27-13-15-28-16-14-27/h1-12,17H,13-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
SUBJVINREXWKSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
399.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.14053348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
1  20  8
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
17  22  8
17  23  8
19  24  8
19  25  8
20  21  8
20  26  8
21  27  8
22  24  8
23  25  8
26  28  8
27  29  8
28  29  8
5  18  8
5  21  8

$$$$