16682403
  -OEChem-05042401452D

 37 38  0     0  0  0  0  0  0999 V2000
    4.0022    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.2283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9362    3.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    5.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    5.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    2.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    5.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    2.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    3.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    2.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    2.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    3.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    5.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    6.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
16682403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABEAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHAQQAAAADAiBWAQywYNAAAigAyRiRACCAAAgChAIiBwYZJgIICKgkZGAIARgkAAoyAcQgAAOEACAQCACAQAgAQCAQAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammonium;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(7-amino-8-methyl-3-phenothiazinylidene)-dimethylammonium;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-azanyl-8-methyl-phenothiazin-3-ylidene)-dimethyl-azanium;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammonium;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8,16H,1-3H3;1H/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
GEDVVYWLPUPJJZ-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
306.0831714

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
306.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.Cl

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.0831714

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  17  8
12  13  8
12  14  8
14  15  8
16  17  8
2  6  8
2  9  8
4  7  8
4  8  8
6  11  8
7  13  8
7  9  8
8  16  8
9  15  8

$$$$