4078
  -OEChem-04192421342D

 52 55  0     1  0  0  0  0  0999 V2000
    4.6660   -3.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.2085    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.1923   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.7673    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -2.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   -2.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720   -1.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHAQAAAAACCjBUASywYMAAAqAACRCQEDCAAAhChAIiBwIZIgIIGLg0ZGEIAxggADoyAcQgAAAAAgAACAAAQAAEAAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine

> <PUBCHEM_IUPAC_CAS_NAME>
10-[2-(1-methyl-2-piperidinyl)ethyl]-2-methylsulfinylphenothiazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine

> <PUBCHEM_IUPAC_NAME>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinyl-phenothiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SLVMESMUVMCQIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
386.14865580

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C

> <PUBCHEM_CACTVS_TPSA>
68.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.14865580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  22  8
18  21  8
19  24  8
2  26  3
20  23  8
21  23  8
22  25  8
24  25  8
6  8  3

$$$$