4926
  -OEChem-04252402332D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6660   -2.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  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  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAQAAAAACAjBUAQywYMAAAiAACRCQACCAAAhChAIiBwIZIgIIGLg0ZGEIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-3-(10-phenothiazinyl)-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-3-phenothiazin-10-ylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl(3-phenothiazin-10-ylpropyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGUGWUXLJSTTMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
284.13471982

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31

> <PUBCHEM_CACTVS_TPSA>
31.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.13471982

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  17  8
12  18  8
13  19  8
14  20  8
17  19  8
18  20  8
7  11  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$