
 CHEMBL450471

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2013   -3.0967    4.5169 C   0  0  0  0  0
    4.5633   -1.9134    5.1574 C   0  0  0  0  0
    4.0602   -0.6911    4.7076 C   0  0  0  0  0
    3.1884   -0.6372    3.6087 C   0  0  0  0  0
    2.8200   -1.8411    2.9840 C   0  0  0  0  0
    3.3297   -3.0610    3.4313 C   0  0  0  0  0
    2.6273    0.7063    3.1450 C   0  0  0  0  0
    2.9599    0.9439    1.6406 C   0  0  0  0  0
    2.5098    2.2414    1.1383 N   0  0  0  0  0
    1.3481    2.2810    0.3870 C   0  0  0  0  0
    0.7430    1.2824    0.0004 O   0  0  0  0  0
    0.8306    3.6364    0.0498 C   0  0  0  0  0
    1.6254    4.6855    0.3002 C   0  0  0  0  0
    2.8546    4.5639    0.9152 N   0  0  0  0  0
    3.2709    3.3538    1.4699 C   0  0  0  0  0
    4.2370    3.2684    2.2278 O   0  0  0  0  0
    3.7187    5.7460    1.0817 C   0  0  0  0  0
    4.7225    5.8968   -0.0513 C   0  0  0  0  0
    4.5082    6.6431   -1.2342 C   0  0  0  0  0
    5.4942    6.6111   -2.2532 C   0  0  0  0  0
    6.6750    5.8861   -2.1127 C   0  0  0  0  0
    6.9068    5.1949   -0.9354 C   0  0  0  0  0
    5.9477    5.2122    0.0722 C   0  0  0  0  0
    6.2439    4.5663    1.2068 F   0  0  0  0  0
    3.3218    7.5421   -1.5101 C   0  0  0  0  0
    3.7071    8.8398   -1.6814 F   0  0  0  0  0
    2.6702    7.2024   -2.6550 F   0  0  0  0  0
    2.3730    7.5791   -0.5404 F   0  0  0  0  0
   -0.5364    3.8077   -0.4884 C   0  0  0  0  0
   -1.6054    3.3341    0.2960 C   0  0  0  0  0
   -2.9291    3.4625   -0.1287 C   0  0  0  0  0
   -3.2108    4.0704   -1.3466 C   0  0  0  0  0
   -2.1667    4.5387   -2.1444 C   0  0  0  0  0
   -0.8371    4.4021   -1.7247 C   0  0  0  0  0
    0.3939    4.9603   -2.8026 Cl  0  0  0  0  0
    1.1748    0.7544    3.4275 N   0  0  0  0  0
    0.7639    2.0232    4.0261 C   0  0  0  0  0
   -0.7415    1.9891    4.2839 C   0  0  0  0  0
   -1.2404    3.3304    4.8035 C   0  0  0  0  0
   -2.7279    3.2905    4.9875 C   0  0  0  0  0
   -3.5645    3.5197    4.1302 O   0  0  0  0  0
   -3.0897    2.9179    6.2284 O   0  0  0  0  0
    4.5951   -4.0472    4.8667 H   0  0  0  0  0
    5.2378   -1.9417    6.0091 H   0  0  0  0  0
    4.3540    0.2210    5.2232 H   0  0  0  0  0
    2.1225   -1.8372    2.1480 H   0  0  0  0  0
    3.0408   -3.9834    2.9341 H   0  0  0  0  0
    3.1343    1.4840    3.7309 H   0  0  0  0  0
    2.5352    0.1466    1.0202 H   0  0  0  0  0
    4.0482    0.8862    1.5027 H   0  0  0  0  0
    1.2994    5.6925    0.0604 H   0  0  0  0  0
    4.2636    5.6631    2.0309 H   0  0  0  0  0
    3.1061    6.6418    1.2118 H   0  0  0  0  0
    5.3365    7.1737   -3.1752 H   0  0  0  0  0
    7.4144    5.8760   -2.9095 H   0  0  0  0  0
    7.8277    4.6393   -0.7859 H   0  0  0  0  0
   -1.4145    2.8402    1.2469 H   0  0  0  0  0
   -3.7354    3.0796    0.4945 H   0  0  0  0  0
   -4.2407    4.1686   -1.6802 H   0  0  0  0  0
   -2.3960    5.0016   -3.1014 H   0  0  0  0  0
    0.9469    0.0015    4.0794 H   0  0  0  0  0
    0.9969    2.8586    3.3588 H   0  0  0  0  0
    1.2914    2.1888    4.9731 H   0  0  0  0  0
   -0.9809    1.2003    5.0090 H   0  0  0  0  0
   -1.2766    1.7321    3.3610 H   0  0  0  0  0
   -1.0104    4.1397    4.1008 H   0  0  0  0  0
   -0.7626    3.5942    5.7538 H   0  0  0  0  0
   -4.0695    2.9026    6.2000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6 47  1  0  0  0
  7 36  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 37 63  1  0  0  0
 38 39  1  0  0  0
 38 64  1  0  0  0
 38 65  1  0  0  0
 39 40  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL450471

>  <PubChem CID>
11467552

>  <Formula>
C30H26ClF4N3O4

>  <Molecular Weight>
603.999000

>  <IUPAC Name>
4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CN2C(=O)C(=CN(C2=O)CC3=C(C=CC=C3F)C(F)(F)F)C4=CC=CC=C4Cl)NCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)[C@H](CN2C(=O)C(=CN(C2=O)CC3=C(C=CC=C3F)C(F)(F)F)C4=CC=CC=C4Cl)NCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C30H26ClF4N3O4/c31-24-12-5-4-10-20(24)21-16-37(17-22-23(30(33,34)35)11-6-13-25(22)32)29(42)38(28(21)41)18-26(19-8-2-1-3-9-19)36-15-7-14-27(39)40/h1-6,8-13,16,26,36H,7,14-15,17-18H2,(H,39,40)/t26-/m0/s1

>  <InChI Key>
WXJLFSUTNCMCGA-SANMLTNESA-N

