68416090
  -OEChem-05142420212D

 42 45  0     0  0  0  0  0  0999 V2000
    4.5274   -1.0857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -2.6246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9391    2.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -3.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -3.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -3.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -3.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -3.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    3.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    4.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    3.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    2.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
68416090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAzh3gYywbMMFAikAyRiRASD+KBhKjhI2Dw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
DYCMGTZELCBYBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
323.12180941

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N2OS+

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=C2C3=[N+](CCO2)C4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C/2\C3=[N+](CCO2)C4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
44.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.12180941

> <PUBCHEM_TOTAL_CHARGE>
1

> <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  10  8
1  6  8
10  13  8
11  15  8
13  16  8
14  17  8
14  18  8
15  16  8
17  20  8
18  21  8
19  20  8
19  21  8
3  6  8
3  7  8
7  10  8
7  11  8

$$$$