
 CHEMBL180372

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.5374    5.0261   -0.1570 C   0  0  0  0  0
    0.2097    4.3798    1.0673 O   0  0  0  0  0
    1.2125    3.6896    1.6955 C   0  0  0  0  0
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    3.0273    2.1220    3.1616 C   0  0  0  0  0
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    2.9687    4.1718    0.1626 F   0  0  0  0  0
    4.8217    2.7159    1.5622 N   0  0  0  0  0
    5.5280    3.8997    1.3937 C   0  0  0  0  0
    5.0934    4.9921    1.7724 O   0  0  0  0  0
    6.8125    3.7764    0.8939 N   0  0  0  0  0
    7.4053    2.5603    0.6273 C   0  0  0  0  0
    8.6116    2.4637    0.3944 O   0  0  0  0  0
    6.5817    1.4567    0.6779 N   0  0  0  0  0
    5.4255    1.4753    1.4340 C   0  0  0  0  0
    4.9840    0.4455    1.9484 O   0  0  0  0  0
    7.1625    0.1666    0.2790 C   0  0  0  0  0
    6.1819   -0.8853   -0.3213 C   0  0  0  0  0
    5.2415   -0.3182   -1.3739 C   0  0  0  0  0
    5.7118    0.2467   -2.5695 C   0  0  0  0  0
    4.8168    0.7533   -3.5153 C   0  0  0  0  0
    3.4445    0.7108   -3.2764 C   0  0  0  0  0
    2.9628    0.1590   -2.0928 C   0  0  0  0  0
    3.8541   -0.3562   -1.1510 C   0  0  0  0  0
    6.9227   -2.0383   -0.8683 N   0  0  0  0  0
    7.6431    4.9768    0.8408 C   0  0  0  0  0
    8.2585    5.3356   -0.4950 C   0  0  0  0  0
    9.5058    5.9821   -0.4577 C   0  0  0  0  0
   10.1704    6.3945   -1.6095 C   0  0  0  0  0
    9.5900    6.1716   -2.8510 C   0  0  0  0  0
    8.3400    5.5584   -2.9209 C   0  0  0  0  0
    7.6687    5.1580   -1.7546 C   0  0  0  0  0
    6.0959    4.4777   -1.9771 Cl  0  0  0  0  0
   10.0834    6.2395    0.7261 F   0  0  0  0  0
   -0.3724    5.5029   -0.5347 H   0  0  0  0  0
    0.8652    4.3029   -0.9112 H   0  0  0  0  0
    1.2819    5.8132   -0.0017 H   0  0  0  0  0
   -0.2319    3.0937    3.1786 H   0  0  0  0  0
    1.3665    1.7182    4.4749 H   0  0  0  0  0
    3.7110    1.5174    3.7531 H   0  0  0  0  0
    7.6575   -0.2572    1.1624 H   0  0  0  0  0
    7.9514    0.3617   -0.4599 H   0  0  0  0  0
    5.5833   -1.2992    0.4968 H   0  0  0  0  0
    6.7775    0.2963   -2.7792 H   0  0  0  0  0
    5.1902    1.1835   -4.4413 H   0  0  0  0  0
    2.7502    1.1081   -4.0122 H   0  0  0  0  0
    1.8931    0.1277   -1.9014 H   0  0  0  0  0
    3.4568   -0.7823   -0.2305 H   0  0  0  0  0
    7.4512   -1.7465   -1.6885 H   0  0  0  0  0
    6.2411   -2.7172   -1.2099 H   0  0  0  0  0
    8.4435    4.8045    1.5733 H   0  0  0  0  0
    7.0951    5.8598    1.1876 H   0  0  0  0  0
   11.1326    6.8897   -1.5249 H   0  0  0  0  0
   10.0992    6.4846   -3.7585 H   0  0  0  0  0
    7.8819    5.4022   -3.8957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
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 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL180372

>  <PubChem CID>
44387972

>  <Formula>
C25H21ClF2N4O4

>  <Molecular Weight>
514.914000

>  <IUPAC Name>
1-[(2R)-2-amino-2-phenylethyl]-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1F)N2C(=O)N(C(=O)N(C2=O)CC(C3=CC=CC=C3)N)CC4=C(C=CC=C4Cl)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1F)N2C(=O)N(C(=O)N(C2=O)C[C@@H](C3=CC=CC=C3)N)CC4=C(C=CC=C4Cl)F

>  <InChI Std. ID>
InChI=1S/C25H21ClF2N4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3/t19-/m0/s1

>  <InChI Key>
BEMWHSSLIDMZQS-IBGZPJMESA-N

