
 FLUPHENAZINE

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9293   -1.5321   -0.0647 C   0  0  0  0  0
    1.1302   -2.9473    0.5331 C   0  0  0  0  0
    2.4928   -3.4861    0.3297 N   0  0  0  0  0
    3.5070   -2.4859    0.7302 C   0  0  0  0  0
    3.2638   -1.0898    0.1117 C   0  0  0  0  0
    1.9214   -0.5278    0.3773 N   0  0  0  0  0
    1.7049   -0.1478    1.7834 C   0  0  0  0  0
    2.5493    1.0573    2.2109 C   0  0  0  0  0
    2.2861    1.4259    3.6781 C   0  0  0  0  0
    3.1528    2.5531    4.0977 N   0  0  0  0  0
    4.4638    2.2217    4.5675 C   0  0  0  0  0
    4.9288    0.8868    4.6575 C   0  0  0  0  0
    6.2071    0.5541    5.1265 C   0  0  0  0  0
    7.0807    1.5508    5.5192 C   0  0  0  0  0
    6.6684    2.8742    5.4380 C   0  0  0  0  0
    5.3809    3.2138    4.9707 C   0  0  0  0  0
    5.0368    4.9533    4.9414 S   0  0  0  0  0
    3.4190    5.0157    4.2184 C   0  0  0  0  0
    2.6584    3.8771    3.8839 C   0  0  0  0  0
    1.3789    4.1341    3.3318 C   0  0  0  0  0
    0.8614    5.4325    3.1402 C   0  0  0  0  0
    1.6537    6.5265    3.4737 C   0  0  0  0  0
    2.9206    6.3172    4.0036 C   0  0  0  0  0
   -0.5277    5.6473    2.5906 C   0  0  0  0  0
   -1.3077    6.3886    3.4266 F   0  0  0  0  0
   -0.5230    6.3070    1.4009 F   0  0  0  0  0
   -1.2142    4.4898    2.3741 F   0  0  0  0  0
    2.7102   -4.7426    1.0829 C   0  0  0  0  0
    1.8608   -5.9083    0.5550 C   0  0  0  0  0
    2.0573   -6.0586   -0.8467 O   0  0  0  0  0
    0.9819   -1.6036   -1.1598 H   0  0  0  0  0
   -0.0870   -1.1813    0.1542 H   0  0  0  0  0
    0.4019   -3.6085    0.0495 H   0  0  0  0  0
    0.8849   -2.9224    1.6024 H   0  0  0  0  0
    3.5458   -2.3942    1.8235 H   0  0  0  0  0
    4.4956   -2.8313    0.4045 H   0  0  0  0  0
    4.0528   -0.4032    0.4344 H   0  0  0  0  0
    3.3896   -1.1649   -0.9772 H   0  0  0  0  0
    1.8855   -0.9858    2.4660 H   0  0  0  0  0
    0.6515    0.1354    1.9100 H   0  0  0  0  0
    2.3254    1.9118    1.5610 H   0  0  0  0  0
    3.6148    0.8432    2.0849 H   0  0  0  0  0
    2.4192    0.5538    4.3283 H   0  0  0  0  0
    1.2240    1.6359    3.8422 H   0  0  0  0  0
    4.3209    0.0419    4.3561 H   0  0  0  0  0
    6.5119   -0.4882    5.1784 H   0  0  0  0  0
    8.0744    1.3058    5.8826 H   0  0  0  0  0
    7.3635    3.6547    5.7444 H   0  0  0  0  0
    0.7269    3.3237    3.0209 H   0  0  0  0  0
    1.2898    7.5421    3.3284 H   0  0  0  0  0
    3.5270    7.1844    4.2605 H   0  0  0  0  0
    2.5303   -4.6034    2.1561 H   0  0  0  0  0
    3.7618   -5.0331    0.9596 H   0  0  0  0  0
    0.7943   -5.7501    0.7425 H   0  0  0  0  0
    2.1529   -6.8430    1.0452 H   0  0  0  0  0
    2.1897   -5.1492   -1.1839 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
FLUPHENAZINE

>  <PubChem CID>
3372

>  <Formula>
C22H26F3N3OS

>  <Molecular Weight>
437.525000

>  <IUPAC Name>
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <InChI Std. ID>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

>  <InChI Key>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

