
 compound 9f

 62 64  0  0  0  0  0  0  0  0999 V2000
   14.8652    6.5236   -2.7166 C   0  0  0  0  0
   15.7267    5.4779   -2.0102 C   0  0  0  0  0
   16.8413    6.1796   -1.2256 C   0  0  0  0  0
   14.9274    4.5842   -1.0458 C   0  0  0  0  0
   13.9015    3.6524   -1.6933 C   0  0  0  0  0
   12.7802    4.4026   -2.1585 O   0  0  0  0  0
   11.6434    3.7069   -2.4673 C   0  0  0  0  0
   10.7145    4.3964   -3.2482 C   0  0  0  0  0
    9.4985    3.8034   -3.5964 C   0  0  0  0  0
    9.1939    2.5162   -3.1526 C   0  0  0  0  0
   10.1056    1.8169   -2.3535 C   0  0  0  0  0
   11.3312    2.4215   -2.0261 C   0  0  0  0  0
    9.7789    0.4433   -1.8107 C   0  0  0  0  0
   10.6838   -0.6520   -2.3735 C   0  0  0  0  0
   11.8975   -0.6150   -2.1337 O   0  0  0  0  0
   10.1467   -1.6801   -3.1537 N   0  0  0  0  0
   11.1165   -2.6811   -3.6273 C   0  0  0  0  0
   11.3441   -3.8131   -2.6173 C   0  0  0  0  0
   10.1538   -4.6651   -2.4687 N   0  0  0  0  0
    9.2059   -4.1455   -1.5862 C   0  0  0  0  0
    8.5257   -2.9485   -1.8113 C   0  0  0  0  0
    8.7350   -2.1131   -3.0633 C   0  0  0  0  0
    8.1771   -2.8108   -4.3137 C   0  0  0  0  0
    8.1706   -1.8408   -5.4572 C   0  0  0  0  0
    7.6354   -0.7451   -5.4624 O   0  0  0  0  0
    8.8319   -2.2929   -6.5382 O   0  0  0  0  0
    7.6141   -2.5258   -0.8334 C   0  0  0  0  0
    7.4060   -3.2947    0.3072 C   0  0  0  0  0
    8.1058   -4.4886    0.4487 C   0  0  0  0  0
    8.9925   -4.9105   -0.4978 N   0  0  0  0  0
    7.8919   -5.3544    1.6829 C   0  0  0  0  0
    7.4218   -6.6002    1.3882 F   0  0  0  0  0
    9.0311   -5.5415    2.4092 F   0  0  0  0  0
    6.9869   -4.8252    2.5611 F   0  0  0  0  0
   14.1763    6.0580   -3.4268 H   0  0  0  0  0
   15.4891    7.2200   -3.2875 H   0  0  0  0  0
   14.2798    7.1079   -1.9988 H   0  0  0  0  0
   16.1987    4.8460   -2.7728 H   0  0  0  0  0
   16.4292    6.8110   -0.4306 H   0  0  0  0  0
   17.4467    6.8116   -1.8832 H   0  0  0  0  0
   17.5103    5.4467   -0.7613 H   0  0  0  0  0
   14.4178    5.2159   -0.3071 H   0  0  0  0  0
   15.6368    3.9531   -0.4947 H   0  0  0  0  0
   13.6099    2.9505   -0.9068 H   0  0  0  0  0
   14.3477    3.0978   -2.5271 H   0  0  0  0  0
   10.9403    5.4033   -3.5897 H   0  0  0  0  0
    8.7851    4.3510   -4.2071 H   0  0  0  0  0
    8.2386    2.0733   -3.4267 H   0  0  0  0  0
   12.0165    1.8564   -1.4035 H   0  0  0  0  0
    8.7165    0.2566   -1.9447 H   0  0  0  0  0
    9.9234    0.4498   -0.7220 H   0  0  0  0  0
   12.0761   -2.1901   -3.8286 H   0  0  0  0  0
   10.7851   -3.0765   -4.5915 H   0  0  0  0  0
   11.6758   -3.4258   -1.6454 H   0  0  0  0  0
   12.1540   -4.4467   -2.9974 H   0  0  0  0  0
   10.4185   -5.5480   -2.0268 H   0  0  0  0  0
    8.1282   -1.2126   -2.9560 H   0  0  0  0  0
    7.1385   -3.1270   -4.1548 H   0  0  0  0  0
    8.7287   -3.7147   -4.5882 H   0  0  0  0  0
    8.7688   -1.5636   -7.1904 H   0  0  0  0  0
    7.0583   -1.5980   -0.9524 H   0  0  0  0  0
    6.7025   -2.9639    1.0669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  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 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
compound 9f

>  <PubChem CID>
91827365

>  <Formula>
C24H28F3N3O4

>  <Molecular Weight>
479.500000

>  <IUPAC Name>
2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CCOC1=CC=CC(=C1)CC(=O)N2CCNC3=C(C2CC(=O)O)C=CC(=N3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)CCOC1=CC=CC(=C1)CC(=O)N2CCNC3=C([C@H]2CC(=O)O)C=CC(=N3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1

>  <InChI Key>
DFAPMGLBHDJMNX-LJQANCHMSA-N

