26035
  -OEChem-04252414532D

 45 47  0     1  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   -1.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQAAAAADCzB2AQywYMAAAiIAqRSQACCAAAlChAIiB0IZMgIYHLglZGUIQhggADoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[10-[2-(dimethylamino)propyl]-2-phenothiazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLOQNFNTQIRSOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
326.14528450

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
48.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.14528450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  17  8
11  18  8
12  16  8
15  20  8
16  19  8
17  19  8
18  21  8
20  21  8
5  9  3
7  10  8
7  12  8
8  11  8
8  15  8

$$$$