5566
  -OEChem-04192400582D

 52 55  0     0  0  0  0  0  0999 V2000
    6.3301   -3.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -0.7052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -2.0726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -0.3444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYBAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHQQAAAAADAjBWBQywYMAAAiAAiRCQACCAAAhChAIiBwIZIgIYGLg0ZGUIAhggADoyAcQgAAOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_CAS_NAME>
10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_NAME>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[3-(4-methylpiperazino)propyl]-2-(trifluoromethyl)phenothiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEWQUBUPAILYHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
407.16430344

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F3N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
35

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.16430344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  18  8
16  20  8
17  19  8
17  21  8
18  23  8
19  24  8
20  22  8
21  26  8
22  25  8
23  25  8
24  27  8
26  27  8

$$$$