8461848
  -OEChem-04262405072D

 41 44  0     0  0  0  0  0  0999 V2000
    6.7619    1.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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    0.3660    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
    7.7619   -0.5000    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
    8.2619   -1.3660    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    0.9030    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
    7.9519    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
    6.4519   -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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8461848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgYAAAAADArh3gYwwbMIFAikAyRiRACD8KBhCjhImDw4ZJgKIKLgkZHHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2OS/c20-16(19-21-17-3-1-2-4-18(17)24-19)13-14-5-7-15(8-6-14)22-9-11-23-12-10-22/h1-8,13H,9-12H2/b16-13-

> <PUBCHEM_IUPAC_INCHIKEY>
WQWIAYUCIJYKFA-SSZFMOIBSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
356.0750120

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
356.9

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

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

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.0750120

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
10  12  8
11  14  8
12  15  8
13  14  8
13  15  8
19  20  8
19  21  8
2  18  8
2  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  18  8
5  20  8

$$$$