
 CHEMBL499849

 67 70  0  0  0  0  0  0  0  0999 V2000
    4.0299   -3.5807    3.9079 C   0  0  0  0  0
    4.5409   -2.5501    4.6922 C   0  0  0  0  0
    4.1548   -1.2291    4.4516 C   0  0  0  0  0
    3.2558   -0.9167    3.4182 C   0  0  0  0  0
    2.7293   -1.9731    2.6554 C   0  0  0  0  0
    3.1223   -3.2929    2.8921 C   0  0  0  0  0
    2.8407    0.5318    3.1987 C   0  0  0  0  0
    2.8240    0.9273    1.6922 C   0  0  0  0  0
    2.4083    2.3121    1.4558 N   0  0  0  0  0
    1.0564    2.5520    1.2669 C   0  0  0  0  0
    0.2071    1.6625    1.3115 O   0  0  0  0  0
    0.6561    3.9702    1.0420 C   0  0  0  0  0
    1.6283    4.8903    1.0026 C   0  0  0  0  0
    2.9633    4.5846    1.1681 N   0  0  0  0  0
    3.3885    3.2964    1.4876 C   0  0  0  0  0
    4.5498    3.0373    1.7902 O   0  0  0  0  0
    3.9732    5.6493    1.0512 C   0  0  0  0  0
    4.5564    5.7603   -0.3493 C   0  0  0  0  0
    3.9718    6.5017   -1.4062 C   0  0  0  0  0
    4.5618    6.4478   -2.6915 C   0  0  0  0  0
    5.7197    5.7117   -2.9334 C   0  0  0  0  0
    6.3176    5.0238   -1.8892 C   0  0  0  0  0
    5.7428    5.0567   -0.6221 C   0  0  0  0  0
    6.3770    4.4045    0.3604 F   0  0  0  0  0
    2.7257    7.3460   -1.2624 C   0  0  0  0  0
    2.6736    8.3756   -2.1546 F   0  0  0  0  0
    1.5887    6.6279   -1.4669 F   0  0  0  0  0
    2.5892    7.9281   -0.0408 F   0  0  0  0  0
   -0.7597    4.3563    0.8880 C   0  0  0  0  0
   -1.7037    3.9862    1.8558 C   0  0  0  0  0
   -3.0520    4.3268    1.7093 C   0  0  0  0  0
   -3.4847    5.0526    0.5934 C   0  0  0  0  0
   -2.5446    5.4177   -0.3794 C   0  0  0  0  0
   -1.1967    5.0750   -0.2333 C   0  0  0  0  0
   -4.9426    5.4036    0.4180 C   0  0  0  0  0
   -5.5806    4.5103   -0.5446 N   0  0  0  0  0
   -6.9995    4.8558   -0.7113 C   0  0  0  0  0
   -7.6702    3.8778   -1.6607 C   0  0  0  0  0
   -8.0281    4.0981   -2.8062 O   0  0  0  0  0
   -7.8577    2.6614   -1.1049 O   0  0  0  0  0
    1.5629    0.7752    3.8885 N   0  0  0  0  0
    4.3280   -4.6082    4.0968 H   0  0  0  0  0
    5.2340   -2.7729    5.4990 H   0  0  0  0  0
    4.5519   -0.4398    5.0866 H   0  0  0  0  0
    1.9941   -1.7889    1.8771 H   0  0  0  0  0
    2.7094   -4.0974    2.2890 H   0  0  0  0  0
    3.5842    1.1753    3.6873 H   0  0  0  0  0
    2.1549    0.2722    1.1235 H   0  0  0  0  0
    3.8260    0.7771    1.2698 H   0  0  0  0  0
    1.3838    5.9386    0.8606 H   0  0  0  0  0
    4.7807    5.4523    1.7682 H   0  0  0  0  0
    3.5483    6.5999    1.3854 H   0  0  0  0  0
    4.1117    6.9944   -3.5217 H   0  0  0  0  0
    6.1564    5.6852   -3.9287 H   0  0  0  0  0
    7.2297    4.4552   -2.0466 H   0  0  0  0  0
   -1.4032    3.4102    2.7288 H   0  0  0  0  0
   -3.7619    4.0099    2.4700 H   0  0  0  0  0
   -2.8660    5.9569   -1.2686 H   0  0  0  0  0
   -0.5005    5.3566   -1.0204 H   0  0  0  0  0
   -5.0115    6.4459    0.0817 H   0  0  0  0  0
   -5.4510    5.3499    1.3890 H   0  0  0  0  0
   -5.5101    3.5486   -0.2065 H   0  0  0  0  0
   -7.1083    5.8613   -1.1331 H   0  0  0  0  0
   -7.5407    4.8282    0.2419 H   0  0  0  0  0
   -8.2749    2.1429   -1.8260 H   0  0  0  0  0
    0.8173    0.3255    3.3517 H   0  0  0  0  0
    1.3478    1.7681    3.8449 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6 46  1  0  0  0
  7 41  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  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 50  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 51  1  0  0  0
 17 52  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 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  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 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 65  1  0  0  0
 41 66  1  0  0  0
 41 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL499849

>  <PubChem CID>
44593614

>  <Formula>
C29H26F4N4O4

>  <Molecular Weight>
570.545000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <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=C(C=C4)CNCC(=O)O)N

>  <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=C(C=C4)CNCC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)16-36-15-21(19-11-9-18(10-12-19)13-35-14-26(38)39)27(40)37(28(36)41)17-25(34)20-5-2-1-3-6-20/h1-12,15,25,35H,13-14,16-17,34H2,(H,38,39)/t25-/m0/s1

>  <InChI Key>
BDBGKADVAYPDNK-VWLOTQADSA-N

