
 CHEMBL468551

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.9640    0.0000    1.8187 C   0  0  0  0  0
    2.4160    0.1715    1.4210 C   0  0  0  0  0
    3.1207    1.2771    1.7317 C   0  0  0  0  0
    4.5414    1.3763    1.3009 C   0  0  0  0  0
    5.1527    2.4320    1.4618 O   0  0  0  0  0
    5.1128    0.2425    0.7631 N   0  0  0  0  0
    4.3828   -0.8664    0.3692 C   0  0  0  0  0
    4.8913   -1.7981   -0.2602 O   0  0  0  0  0
    3.0164   -0.8512    0.6772 N   0  0  0  0  0
    2.2041   -1.8526   -0.0285 C   0  0  0  0  0
    1.7287   -1.4618   -1.4300 C   0  0  0  0  0
    0.9142   -2.3450   -2.1884 C   0  0  0  0  0
    0.5126   -1.9757   -3.4952 C   0  0  0  0  0
    0.8946   -0.7629   -4.0599 C   0  0  0  0  0
    1.6852    0.1041   -3.3247 C   0  0  0  0  0
    2.0924   -0.2435   -2.0383 C   0  0  0  0  0
    2.8605    0.6542   -1.4085 F   0  0  0  0  0
    0.4284   -3.6975   -1.7038 C   0  0  0  0  0
   -0.9327   -3.7811   -1.7207 F   0  0  0  0  0
    0.8704   -4.7156   -2.4927 F   0  0  0  0  0
    0.7945   -4.0283   -0.4376 F   0  0  0  0  0
    6.5301    0.3100    0.3931 C   0  0  0  0  0
    7.4875    0.4996    1.6018 C   0  0  0  0  0
    7.2218   -0.4930    2.7225 C   0  0  0  0  0
    6.8595   -0.0214    3.9945 C   0  0  0  0  0
    6.5877   -0.9124    5.0333 C   0  0  0  0  0
    6.6792   -2.2851    4.8159 C   0  0  0  0  0
    7.0386   -2.7684    3.5597 C   0  0  0  0  0
    7.3066   -1.8793    2.5176 C   0  0  0  0  0
    8.8990    0.4349    1.1817 N   0  0  0  0  0
    2.4977    2.4720    2.3284 C   0  0  0  0  0
    1.9606    3.4543    1.4798 C   0  0  0  0  0
    1.3561    4.6011    1.9993 C   0  0  0  0  0
    1.2714    4.7452    3.3870 C   0  0  0  0  0
    1.8123    3.7793    4.2409 C   0  0  0  0  0
    2.4320    2.6451    3.7145 C   0  0  0  0  0
    0.7924    5.6228    1.2824 O   0  0  0  0  0
    1.2324    5.7597   -0.0653 C   0  0  0  0  0
    2.0123    3.2498    0.1531 F   0  0  0  0  0
    0.8279   -0.9492    2.3498 H   0  0  0  0  0
    0.3119    0.0196    0.9405 H   0  0  0  0  0
    0.6024    0.7688    2.5062 H   0  0  0  0  0
    1.3376   -2.1060    0.5875 H   0  0  0  0  0
    2.7935   -2.7733   -0.1215 H   0  0  0  0  0
   -0.1072   -2.6532   -4.0837 H   0  0  0  0  0
    0.5820   -0.4978   -5.0672 H   0  0  0  0  0
    2.0017    1.0565   -3.7406 H   0  0  0  0  0
    6.6527    1.1557   -0.2975 H   0  0  0  0  0
    6.8226   -0.5854   -0.1678 H   0  0  0  0  0
    7.3441    1.5120    1.9952 H   0  0  0  0  0
    6.7778    1.0484    4.1802 H   0  0  0  0  0
    6.3047   -0.5343    6.0120 H   0  0  0  0  0
    6.4689   -2.9794    5.6248 H   0  0  0  0  0
    7.1058   -3.8395    3.3874 H   0  0  0  0  0
    7.5694   -2.2803    1.5407 H   0  0  0  0  0
    9.1123   -0.5079    0.8613 H   0  0  0  0  0
    9.4805    0.5846    2.0063 H   0  0  0  0  0
    0.7918    5.6270    3.8060 H   0  0  0  0  0
    1.7526    3.9167    5.3180 H   0  0  0  0  0
    2.8565    1.9029    4.3865 H   0  0  0  0  0
    0.8662    6.7218   -0.4372 H   0  0  0  0  0
    0.8023    4.9793   -0.7011 H   0  0  0  0  0
    2.3256    5.7732   -0.1313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 39  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 58  1  0  0  0
 35 36  2  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
 37 38  1  0  0  0
 38 61  1  0  0  0
 38 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL468551

>  <PubChem CID>
11421412

>  <Formula>
C28H24F5N3O3

>  <Molecular Weight>
545.510000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1

>  <InChI Key>
AEOBYHAZFRJFPZ-QFIPXVFZSA-N

