
 CGP 20712A

 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.5386   -1.9941    0.3673 C   0  0  0  0  0
   -3.5685   -1.3582    1.2269 N   0  0  0  0  0
   -3.7131   -0.0874    1.7193 C   0  0  0  0  0
   -2.6575    0.1072    2.5875 C   0  0  0  0  0
   -1.8712   -1.0351    2.5981 N   0  0  0  0  0
   -2.4106   -1.9007    1.7520 C   0  0  0  0  0
   -1.8492   -3.2344    1.4778 C   0  0  0  0  0
   -1.9441   -3.8605    0.2288 C   0  0  0  0  0
   -1.3843   -5.1264    0.0096 C   0  0  0  0  0
   -0.6675   -5.7663    1.0178 C   0  0  0  0  0
   -0.5695   -5.1578    2.2679 C   0  0  0  0  0
   -1.1480   -3.9017    2.4931 C   0  0  0  0  0
   -0.0624   -6.9873    0.8969 O   0  0  0  0  0
    0.4544   -7.3211   -0.3987 C   0  0  0  0  0
   -0.2664   -8.5303   -1.0079 C   0  0  0  0  0
   -0.1352   -9.7951   -0.1347 C   0  0  0  0  0
   -0.8945  -10.8920   -0.7600 N   0  0  0  0  0
   -0.7004  -12.1600   -0.0355 C   0  0  0  0  0
   -1.5231  -13.2740   -0.7005 C   0  0  0  0  0
   -0.9564  -13.5625   -1.9854 O   0  0  0  0  0
   -1.7371  -14.2434   -2.8779 C   0  0  0  0  0
   -3.0261  -14.7239   -2.6446 C   0  0  0  0  0
   -3.7594  -15.3563   -3.6663 C   0  0  0  0  0
   -3.1639  -15.5273   -4.9254 C   0  0  0  0  0
   -1.8609  -15.0787   -5.1540 C   0  0  0  0  0
   -1.1570  -14.4378   -4.1325 C   0  0  0  0  0
   -3.8389  -16.1299   -5.9555 O   0  0  0  0  0
   -5.1499  -15.7841   -3.3188 C   0  0  0  0  0
   -5.6103  -15.6296   -2.1950 O   0  0  0  0  0
   -5.9068  -16.3494   -4.3016 N   0  0  0  0  0
   -1.6532   -8.2415   -1.2331 O   0  0  0  0  0
   -2.3460    1.3121    3.4266 C   0  0  0  0  0
   -2.3807    1.0400    4.7579 F   0  0  0  0  0
   -1.1203    1.8335    3.1569 F   0  0  0  0  0
   -3.2434    2.3172    3.2190 F   0  0  0  0  0
   -5.4905   -1.4604    0.4409 H   0  0  0  0  0
   -4.6866   -3.0276    0.6875 H   0  0  0  0  0
   -4.1748   -1.9411   -0.6614 H   0  0  0  0  0
   -4.5396    0.5541    1.4434 H   0  0  0  0  0
   -2.4352   -3.3776   -0.6083 H   0  0  0  0  0
   -1.5304   -5.5933   -0.9602 H   0  0  0  0  0
   -0.0276   -5.6513    3.0705 H   0  0  0  0  0
   -1.0398   -3.4374    3.4724 H   0  0  0  0  0
    1.5112   -7.5755   -0.2546 H   0  0  0  0  0
    0.4433   -6.4758   -1.0961 H   0  0  0  0  0
    0.1717   -8.7304   -1.9934 H   0  0  0  0  0
   -0.5530   -9.6078    0.8608 H   0  0  0  0  0
    0.9228  -10.0615   -0.0314 H   0  0  0  0  0
   -0.5816  -11.0354   -1.7241 H   0  0  0  0  0
   -1.0269  -12.0479    1.0042 H   0  0  0  0  0
    0.3618  -12.4322   -0.0478 H   0  0  0  0  0
   -2.5613  -12.9306   -0.7781 H   0  0  0  0  0
   -1.4788  -14.1805   -0.0859 H   0  0  0  0  0
   -3.4995  -14.6107   -1.6737 H   0  0  0  0  0
   -1.3783  -15.2081   -6.1183 H   0  0  0  0  0
   -0.1469  -14.0788   -4.3187 H   0  0  0  0  0
   -3.2674  -16.1395   -6.7433 H   0  0  0  0  0
   -5.5310  -16.4865   -5.2341 H   0  0  0  0  0
   -6.8507  -16.6377   -4.0870 H   0  0  0  0  0
   -2.1054   -9.1068   -1.1496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 31  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CGP 20712A

>  <PubChem CID>
2685

>  <Formula>
C23H25F3N4O5

>  <Molecular Weight>
494.471000

>  <IUPAC Name>
2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F

>  <Isomeric SMILES>
CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)

>  <InChI Key>
GKJZEKSHCJELPL-UHFFFAOYSA-N

