27111074
  -OEChem-05231323432D

 41 44  0     0  0  0  0  0  0999 V2000
    2.0000    1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  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 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  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
 17 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27111074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgYAAAAADArh3iYwwbMIFAikAyRiRACD8KBhDzhImDw4ZpgKIKLhk5GHIAhggAD4yAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]phenyl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]phenyl]morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2OS/c20-15-4-7-18-17(13-15)21-19(24-18)8-3-14-1-5-16(6-2-14)22-9-11-23-12-10-22/h1-8,13H,9-12H2/b8-3+

> <PUBCHEM_IUPAC_INCHIKEY>
RVJSQKMWMXNRLS-FPYGCLRLSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
356.075012

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
356.86908

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=CC3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)/C=C/C3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.075012

> <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  20  8
20  22  8
21  23  8
22  24  8
23  24  8
5  18  8
5  19  8

$$$$