
 AST 487

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.8346    0.6504   -6.5301 C   0  0  0  0  0
    5.0970    2.0916   -6.1075 C   0  0  0  0  0
    6.0253    2.2196   -4.9726 N   0  0  0  0  0
    5.5296    1.5602   -3.7509 C   0  0  0  0  0
    6.4387    1.8158   -2.5201 C   0  0  0  0  0
    6.6975    3.2424   -2.2156 N   0  0  0  0  0
    7.1703    3.8886   -3.4583 C   0  0  0  0  0
    6.2930    3.6489   -4.7082 C   0  0  0  0  0
    5.4955    3.8672   -1.6396 C   0  0  0  0  0
    5.6964    5.3049   -1.1903 C   0  0  0  0  0
    4.9899    6.4065   -1.7112 C   0  0  0  0  0
    5.2627    7.6927   -1.1868 C   0  0  0  0  0
    6.1866    7.9175   -0.1633 C   0  0  0  0  0
    6.8902    6.8254    0.3332 C   0  0  0  0  0
    6.6455    5.5409   -0.1703 C   0  0  0  0  0
    6.4555    9.1999    0.3716 N   0  0  0  0  0
    5.7337   10.3543    0.1170 C   0  0  0  0  0
    4.6874   10.3763   -0.5258 O   0  0  0  0  0
    6.3266   11.4804    0.6621 N   0  0  0  0  0
    5.8965   12.8116    0.4234 C   0  0  0  0  0
    5.0831   13.1586   -0.6598 C   0  0  0  0  0
    4.6356   14.4687   -0.8317 C   0  0  0  0  0
    4.9809   15.4517    0.0921 C   0  0  0  0  0
    5.8568   15.1374    1.1323 C   0  0  0  0  0
    6.3166   13.8218    1.2959 C   0  0  0  0  0
    4.5504   16.7561   -0.0076 O   0  0  0  0  0
    3.2314   16.9612   -0.4058 C   0  0  0  0  0
    2.2815   16.0914   -0.0211 N   0  0  0  0  0
    1.0563   16.3506   -0.4832 C   0  0  0  0  0
    0.7043   17.3997   -1.2400 N   0  0  0  0  0
    1.6765   18.2668   -1.5620 C   0  0  0  0  0
    2.9821   18.0819   -1.1636 C   0  0  0  0  0
    1.2752   19.3247   -2.3722 N   0  0  0  0  0
    1.7461   20.6450   -2.0048 C   0  0  0  0  0
    3.9544    6.3791   -2.8191 C   0  0  0  0  0
    2.7893    6.9853   -2.4502 F   0  0  0  0  0
    4.3826    7.0471   -3.9287 F   0  0  0  0  0
    3.5807    5.1521   -3.2657 F   0  0  0  0  0
    4.2642    0.6352   -7.4649 H   0  0  0  0  0
    4.2471    0.1099   -5.7815 H   0  0  0  0  0
    5.7707    0.1085   -6.6990 H   0  0  0  0  0
    4.1393    2.5813   -5.8892 H   0  0  0  0  0
    5.5301    2.6081   -6.9736 H   0  0  0  0  0
    5.4959    0.4758   -3.9043 H   0  0  0  0  0
    4.5058    1.8855   -3.5274 H   0  0  0  0  0
    6.0122    1.3144   -1.6423 H   0  0  0  0  0
    7.4062    1.3259   -2.6937 H   0  0  0  0  0
    7.3098    4.9658   -3.3122 H   0  0  0  0  0
    8.1769    3.5011   -3.6680 H   0  0  0  0  0
    5.3520    4.1992   -4.5966 H   0  0  0  0  0
    6.8145    4.0799   -5.5719 H   0  0  0  0  0
    5.2160    3.3126   -0.7322 H   0  0  0  0  0
    4.6386    3.7541   -2.2967 H   0  0  0  0  0
    4.7199    8.5233   -1.6341 H   0  0  0  0  0
    7.6303    6.9428    1.1201 H   0  0  0  0  0
    7.2103    4.7012    0.2366 H   0  0  0  0  0
    7.1994    9.2609    1.0525 H   0  0  0  0  0
    6.9626   11.3439    1.4308 H   0  0  0  0  0
    4.7710   12.4286   -1.4007 H   0  0  0  0  0
    3.9951   14.6940   -1.6802 H   0  0  0  0  0
    6.1659   15.9096    1.8313 H   0  0  0  0  0
    6.9754   13.6011    2.1298 H   0  0  0  0  0
    0.2745   15.6435   -0.2294 H   0  0  0  0  0
    3.7785   18.7516   -1.4499 H   0  0  0  0  0
    0.2603   19.2549   -2.4339 H   0  0  0  0  0
    2.8000   20.7745   -2.2721 H   0  0  0  0  0
    1.6140   20.8439   -0.9359 H   0  0  0  0  0
    1.1750   21.3970   -2.5587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
AST 487

>  <PubChem CID>
11409972

>  <Formula>
C26H30F3N7O2

>  <Molecular Weight>
529.568000

>  <IUPAC Name>
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F

>  <Isomeric SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)

>  <InChI Key>
ODPGGGTTYSGTGO-UHFFFAOYSA-N

