
 CHEMBL509075

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.6862    1.5869    2.7405 C   0  0  0  0  0
    1.4381    1.9641    1.3920 O   0  0  0  0  0
    2.5267    2.2521    0.6133 C   0  0  0  0  0
    2.2033    2.6244   -0.6960 C   0  0  0  0  0
    3.2009    2.9607   -1.6121 C   0  0  0  0  0
    4.5404    2.9210   -1.2283 C   0  0  0  0  0
    4.8884    2.5439    0.0767 C   0  0  0  0  0
    3.8736    2.2159    0.9896 C   0  0  0  0  0
    4.2281    1.8922    2.2442 F   0  0  0  0  0
    6.3015    2.4790    0.4819 C   0  0  0  0  0
    7.0580    3.5803    0.4979 C   0  0  0  0  0
    8.3853    3.5733    0.8643 N   0  0  0  0  0
    9.0115    2.4212    1.3464 C   0  0  0  0  0
   10.1513    2.4432    1.8092 O   0  0  0  0  0
    8.2476    1.2564    1.3052 N   0  0  0  0  0
    6.9292    1.1946    0.8855 C   0  0  0  0  0
    6.2891    0.1461    0.8201 O   0  0  0  0  0
    8.8776    0.0021    1.7256 C   0  0  0  0  0
    9.1432   -1.0002    0.5596 C   0  0  0  0  0
   10.0264   -0.3773   -0.5139 C   0  0  0  0  0
   11.3844   -0.1122   -0.2813 C   0  0  0  0  0
   12.1774    0.4644   -1.2746 C   0  0  0  0  0
   11.6232    0.7863   -2.5116 C   0  0  0  0  0
   10.2747    0.5355   -2.7559 C   0  0  0  0  0
    9.4803   -0.0427   -1.7641 C   0  0  0  0  0
    9.7167   -2.2550    1.1076 N   0  0  0  0  0
    9.7388   -3.3353    0.1174 C   0  0  0  0  0
   10.2663   -4.6113    0.7745 C   0  0  0  0  0
   10.3196   -5.7599   -0.2242 C   0  0  0  0  0
   10.8468   -7.0006    0.4334 C   0  0  0  0  0
   12.0151   -7.3415    0.5035 O   0  0  0  0  0
    9.8776   -7.7380    1.0070 O   0  0  0  0  0
    9.1621    4.8206    0.8029 C   0  0  0  0  0
    9.8305    5.0429   -0.5444 C   0  0  0  0  0
    9.2225    5.6897   -1.6489 C   0  0  0  0  0
    9.9289    5.7677   -2.8729 C   0  0  0  0  0
   11.2153    5.2506   -3.0086 C   0  0  0  0  0
   11.8246    4.6509   -1.9177 C   0  0  0  0  0
   11.1395    4.5558   -0.7102 C   0  0  0  0  0
   11.7869    4.0051    0.3245 F   0  0  0  0  0
    7.8360    6.2927   -1.6252 C   0  0  0  0  0
    7.6862    7.3200   -2.5099 F   0  0  0  0  0
    6.8740    5.3866   -1.9547 F   0  0  0  0  0
    7.4710    6.8070   -0.4203 F   0  0  0  0  0
    0.7189    1.3916    3.2136 H   0  0  0  0  0
    2.1648    2.4006    3.2950 H   0  0  0  0  0
    2.2715    0.6633    2.7932 H   0  0  0  0  0
    1.1599    2.6531   -1.0033 H   0  0  0  0  0
    2.9317    3.2481   -2.6258 H   0  0  0  0  0
    5.3076    3.1757   -1.9571 H   0  0  0  0  0
    6.6310    4.5423    0.2345 H   0  0  0  0  0
    8.2005   -0.4703    2.4503 H   0  0  0  0  0
    9.8106    0.2035    2.2652 H   0  0  0  0  0
    8.1770   -1.2578    0.1093 H   0  0  0  0  0
   11.8310   -0.3582    0.6802 H   0  0  0  0  0
   13.2276    0.6619   -1.0777 H   0  0  0  0  0
   12.2433    1.2321   -3.2840 H   0  0  0  0  0
    9.8423    0.7864   -3.7205 H   0  0  0  0  0
    8.4300   -0.2342   -1.9732 H   0  0  0  0  0
    9.1440   -2.5522    1.8977 H   0  0  0  0  0
   10.3874   -3.0763   -0.7266 H   0  0  0  0  0
    8.7292   -3.5169   -0.2701 H   0  0  0  0  0
    9.6268   -4.8908    1.6221 H   0  0  0  0  0
   11.2693   -4.4353    1.1849 H   0  0  0  0  0
   10.9742   -5.5201   -1.0699 H   0  0  0  0  0
    9.3293   -5.9706   -0.6444 H   0  0  0  0  0
   10.3606   -8.4907    1.4086 H   0  0  0  0  0
    9.9282    4.8104    1.5889 H   0  0  0  0  0
    8.5190    5.6614    1.0778 H   0  0  0  0  0
    9.4684    6.2467   -3.7385 H   0  0  0  0  0
   11.7406    5.3247   -3.9573 H   0  0  0  0  0
   12.8313    4.2509   -1.9903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  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
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 41  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  2  0  0  0
 38 72  1  0  0  0
 39 40  1  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL509075

>  <PubChem CID>
11331001

>  <Formula>
C31H28F5N3O5

>  <Molecular Weight>
617.573000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=CC(=C1F)C2=CN(C(=O)N(C2=O)CC(C3=CC=CC=C3)NCCCC(=O)O)CC4=C(C=CC=C4F)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1F)C2=CN(C(=O)N(C2=O)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)CC4=C(C=CC=C4F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1

>  <InChI Key>
FWSQRSDDLDNXGE-VWLOTQADSA-N

