25010688
  -OEChem-09272320532D

 63 66  0     0  0  0  0  0  0999 V2000
    8.0622   -4.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564   -1.9552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0956   -3.3226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890   -1.5944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -4.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -4.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
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 21 28  2  0  0  0  0
 22 26  2  0  0  0  0
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 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 30  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 31  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25010688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYBAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHQQAAAAADAjBWBQywYMAAAiAAiRCQACCAAAhChAIiBwIZIgIYGLg0ZGUIAhggADoyAcQgAAOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]propyl]-1-piperazinyl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazino]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31F3N4S/c1-28(2)12-13-30-16-14-29(15-17-30)10-5-11-31-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)31)24(25,26)27/h3-4,6-9,18H,5,10-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HUDONDPCYIGAMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
464.22215267

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31F3N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.22215267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18  20  8
18  22  8
19  21  8
19  25  8
20  27  8
21  28  8
22  26  8
25  30  8
26  29  8
27  29  8
28  31  8
30  31  8

$$$$