10765601
  -OEChem-05122413472D

 48 50  0     0  0  0  0  0  0999 V2000
    5.4409    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    4.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.6453    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7988    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    8.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    5.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912    2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    5.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912    5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    6.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    7.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    8.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 18  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 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
10765601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYwwbMMFAjkGyRiRACD8KBhCjhI2Dw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]morpholine;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide

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

> <PUBCHEM_IUPAC_NAME>
4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]morpholine;bromide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N2OS.BrH/c1-2-13-24-20-5-3-4-6-21(20)26-22(24)12-9-18-7-10-19(11-8-18)23-14-16-25-17-15-23;/h1,3-12H,13-17H2;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XUCFQZLQYFRKMK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
440.05580

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21BrN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
441.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4CCOCC4.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4CCOCC4.[Br-]

> <PUBCHEM_CACTVS_TPSA>
44.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.05580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  16  8
12  17  8
13  16  8
13  17  8
14  18  8
14  22  8
18  23  8
2  15  8
2  18  8
22  24  8
23  25  8
24  25  8
5  14  8
5  15  8

$$$$