8685303
  -OEChem-05112411422D

 44 47  0     0  0  0  0  0  0999 V2000
    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   -1.3660    0.0000 C   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
   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
    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
    6.1279    0.3660    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
    2.8660    0.8660    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   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    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
    2.3100    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8291    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 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  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 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  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 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  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
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8685303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYywbMIFAikAyRiRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOGAAAQAAAAQAwAACAAAACAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[(<I>E</I>)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2OS/c1-15-2-8-19-18(14-15)21-20(24-19)9-5-16-3-6-17(7-4-16)22-10-12-23-13-11-22/h2-9,14H,10-13H2,1H3/b9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
AXXRMLUDXTVQNE-WEVVVXLNSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
336.12963444

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.12963444

> <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>
1  17  8
1  18  8
10  13  8
11  14  8
12  13  8
12  14  8
16  17  8
16  21  8
17  22  8
20  21  8
20  23  8
22  23  8
4  16  8
4  18  8
9  10  8
9  11  8

$$$$