
 trifluoperazine

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0640   -2.7002   -6.4412 C   0  0  0  0  0
    1.2711   -2.0026   -6.0078 N   0  0  0  0  0
    0.9808   -0.5917   -5.6975 C   0  0  0  0  0
    2.2526    0.1810   -5.2795 C   0  0  0  0  0
    3.3373    0.1223   -6.2914 N   0  0  0  0  0
    3.5923   -1.2971   -6.6308 C   0  0  0  0  0
    2.3126   -2.0585   -7.0487 C   0  0  0  0  0
    4.5359    0.7912   -5.7548 C   0  0  0  0  0
    5.7627    0.7912   -6.6723 C   0  0  0  0  0
    5.5487    1.5628   -7.9843 C   0  0  0  0  0
    6.6546    1.3235   -8.9595 N   0  0  0  0  0
    7.9336    1.7110   -8.4729 C   0  0  0  0  0
    8.1665    3.0517   -8.1107 C   0  0  0  0  0
    9.4144    3.4707   -7.6450 C   0  0  0  0  0
   10.4574    2.5587   -7.5367 C   0  0  0  0  0
   10.2522    1.2276   -7.8982 C   0  0  0  0  0
    9.0026    0.7995   -8.3720 C   0  0  0  0  0
    8.8231   -0.9337   -8.7588 S   0  0  0  0  0
    7.3433   -0.9208   -9.7513 C   0  0  0  0  0
    6.4434    0.1589   -9.7494 C   0  0  0  0  0
    5.3349    0.1062  -10.6178 C   0  0  0  0  0
    5.0926   -1.0033  -11.4430 C   0  0  0  0  0
    5.9660   -2.0934  -11.3763 C   0  0  0  0  0
    7.0828   -2.0502  -10.5406 C   0  0  0  0  0
    3.9253   -1.0257  -12.3963 C   0  0  0  0  0
    4.2988   -1.3261  -13.6726 F   0  0  0  0  0
    2.9924   -1.9580  -12.0519 F   0  0  0  0  0
    3.2568    0.1596  -12.4749 F   0  0  0  0  0
   -0.3813   -2.2483   -7.3351 H   0  0  0  0  0
   -0.6861   -2.6977   -5.6431 H   0  0  0  0  0
    0.2853   -3.7511   -6.6612 H   0  0  0  0  0
    0.2629   -0.5410   -4.8690 H   0  0  0  0  0
    0.5221   -0.0893   -6.5601 H   0  0  0  0  0
    1.9753    1.2281   -5.1089 H   0  0  0  0  0
    2.6047   -0.2232   -4.3204 H   0  0  0  0  0
    4.2876   -1.3569   -7.4749 H   0  0  0  0  0
    4.0552   -1.8163   -5.7812 H   0  0  0  0  0
    1.9390   -1.6412   -7.9942 H   0  0  0  0  0
    2.5852   -3.1039   -7.2391 H   0  0  0  0  0
    4.8299    0.3296   -4.8033 H   0  0  0  0  0
    4.2845    1.8358   -5.5327 H   0  0  0  0  0
    6.0838   -0.2372   -6.8710 H   0  0  0  0  0
    6.5891    1.2524   -6.1167 H   0  0  0  0  0
    5.4653    2.6355   -7.7675 H   0  0  0  0  0
    4.5798    1.2955   -8.4213 H   0  0  0  0  0
    7.3764    3.7900   -8.2184 H   0  0  0  0  0
    9.5718    4.5127   -7.3771 H   0  0  0  0  0
   11.4311    2.8804   -7.1771 H   0  0  0  0  0
   11.0763    0.5232   -7.8076 H   0  0  0  0  0
    4.6711    0.9677  -10.6793 H   0  0  0  0  0
    5.7944   -2.9748  -11.9940 H   0  0  0  0  0
    7.7610   -2.9003  -10.5213 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
trifluoperazine

>  <PubChem CID>
5566

>  <Formula>
C21H24F3N3S

>  <Molecular Weight>
407.499000

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

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
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

>  <InChI Key>
ZEWQUBUPAILYHI-UHFFFAOYSA-N

