4211080
  -OEChem-05052418242D

 37 40  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
   11.2619    0.0000    0.0000 O   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
    8.2619   -0.0000    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
    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
   10.6542   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.4766    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
    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 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4211080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYwwbMIFAikAyRiRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
UNGGLDZQUWFXEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
296.09833431

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.09833431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
1  16  8
10  13  8
11  14  8
12  13  8
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  15  8
4  17  8
9  10  8
9  11  8

$$$$