6212931
  -OEChem-05062420442D

 41 44  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
   12.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    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
   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
   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
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    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
    8.2619   -1.3660    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
    6.7619   -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
    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
    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
   11.3695    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9030    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
    6.5719    0.9030    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 17  1  0  0  0  0
  1 18  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 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6212931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYwwbMIFAikAyRiRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2OS/c1-2-4-18-17(3-1)20-19(23-18)10-7-15-5-8-16(9-6-15)21-11-13-22-14-12-21/h1-10H,11-14H2/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
QNTNODUHWPAGCW-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
322.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3

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

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.11398438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
1  18  8
10  13  8
11  14  8
12  13  8
12  14  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  17  8
4  19  8
9  10  8
9  11  8

$$$$