
 SMR000063640

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.2619    0.0468   -9.3912 C   0  0  0  0  0
    1.1215   -0.0739   -8.1578 C   0  0  0  0  0
    2.2334    0.9333   -8.4260 C   0  0  0  0  0
    2.3463    1.0535   -9.8577 O   0  0  0  0  0
    1.2955    0.2915  -10.4668 C   0  0  0  0  0
    1.9583    2.3187   -7.8297 C   0  0  0  0  0
    1.9192    2.2338   -6.4047 O   0  0  0  0  0
    1.6995    3.5121   -5.8046 C   0  0  0  0  0
    1.7326    3.3755   -4.2796 C   0  0  0  0  0
    3.0903    2.8194   -3.7974 C   0  0  0  0  0
    3.1894    2.7867   -2.3161 N   0  0  0  0  0
    2.3720    1.7102   -1.7065 C   0  0  0  0  0
    2.8302    0.2769   -2.0411 C   0  0  0  0  0
    4.2788    0.0461   -1.7352 N   0  0  0  0  0
    5.1517    1.1695   -2.2115 C   0  0  0  0  0
    4.5897    2.5668   -1.8900 C   0  0  0  0  0
    4.5943   -0.5640   -0.1694 S   0  0  0  0  0
    4.7598    0.5892    0.6864 O   0  0  0  0  0
    3.6213   -1.5990    0.1013 O   0  0  0  0  0
    6.1656   -1.3853   -0.3060 C   0  0  0  0  0
    6.8456   -1.7832    0.8457 C   0  0  0  0  0
    8.1106   -2.3729    0.7273 C   0  0  0  0  0
    8.7008   -2.5538   -0.5279 C   0  0  0  0  0
    8.0210   -2.1762   -1.6907 C   0  0  0  0  0
    6.7350   -1.6200   -1.5702 C   0  0  0  0  0
    8.6488   -2.3268   -3.0580 C   0  0  0  0  0
    7.9330   -3.1465   -3.8714 F   0  0  0  0  0
    8.7353   -1.1344   -3.7088 F   0  0  0  0  0
    9.9116   -2.8289   -3.0252 F   0  0  0  0  0
    6.2092   -1.6270    2.4423 Cl  0  0  0  0  0
    1.5085    4.6526   -3.6737 O   0  0  0  0  0
   -0.3542   -0.8351   -9.5846 H   0  0  0  0  0
   -0.3999    0.9157   -9.3007 H   0  0  0  0  0
    1.5474   -1.0841   -8.1136 H   0  0  0  0  0
    0.5731    0.0962   -7.2272 H   0  0  0  0  0
    3.1815    0.5542   -8.0273 H   0  0  0  0  0
    0.8920    0.8387  -11.3230 H   0  0  0  0  0
    1.7272   -0.6498  -10.8241 H   0  0  0  0  0
    1.0108    2.7209   -8.2076 H   0  0  0  0  0
    2.7538    3.0087   -8.1375 H   0  0  0  0  0
    0.7261    3.9077   -6.1194 H   0  0  0  0  0
    2.4672    4.2224   -6.1365 H   0  0  0  0  0
    0.9230    2.7065   -3.9702 H   0  0  0  0  0
    3.8665    3.5035   -4.1681 H   0  0  0  0  0
    3.2872    1.8417   -4.2493 H   0  0  0  0  0
    1.3183    1.8312   -1.9802 H   0  0  0  0  0
    2.3986    1.8446   -0.6166 H   0  0  0  0  0
    2.1958   -0.4368   -1.5074 H   0  0  0  0  0
    2.6759    0.0588   -3.1041 H   0  0  0  0  0
    6.1569    1.0881   -1.7848 H   0  0  0  0  0
    5.2765    1.0476   -3.2952 H   0  0  0  0  0
    4.6488    2.7436   -0.8098 H   0  0  0  0  0
    5.2383    3.3283   -2.3398 H   0  0  0  0  0
    8.6507   -2.6909    1.6174 H   0  0  0  0  0
    9.6948   -2.9953   -0.5884 H   0  0  0  0  0
    6.1938   -1.3629   -2.4788 H   0  0  0  0  0
    1.8693    4.5636   -2.7667 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 31  1  0  0  0
  9 10  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 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 56  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
SMR000063640

>  <PubChem CID>
2999219

>  <Formula>
C19H26ClF3N2O5S

>  <Molecular Weight>
486.931000

>  <IUPAC Name>
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(OC1)COCC(CN2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C(F)(F)F)Cl)O

>  <Isomeric SMILES>
C1CC(OC1)COCC(CN2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C(F)(F)F)Cl)O

>  <InChI Std. ID>
InChI=1S/C19H26ClF3N2O5S/c20-17-4-3-14(19(21,22)23)10-18(17)31(27,28)25-7-5-24(6-8-25)11-15(26)12-29-13-16-2-1-9-30-16/h3-4,10,15-16,26H,1-2,5-9,11-13H2

>  <InChI Key>
AQNYNIZCMUXTEO-UHFFFAOYSA-N

