
 CHEMBL1922025

 74 77  0  0  0  0  0  0  0  0999 V2000
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    0.4136    2.1933    1.6697 C   0  0  0  0  0
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    0.4279    1.9079    3.1797 C   0  0  0  0  0
    1.7966    2.4772    1.3348 O   0  0  0  0  0
    2.1653    2.7678    0.0619 C   0  0  0  0  0
    1.3911    2.8349   -0.8858 O   0  0  0  0  0
    3.5322    2.9705   -0.0649 N   0  0  0  0  0
    4.4228    3.1404    1.0764 C   0  0  0  0  0
    4.7945    4.6018    1.3251 C   0  0  0  0  0
    5.6590    5.1710    0.2004 C   0  0  0  0  0
    4.8710    5.7093   -0.9156 N   0  0  0  0  0
    3.9358    4.8457   -1.6629 C   0  0  0  0  0
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    4.9633    7.7993    0.1902 N   0  0  0  0  0
    5.0402    9.8576    1.3607 N   0  0  0  0  0
    6.1910    9.7429    2.1581 C   0  0  0  0  0
    7.3362    9.0540    1.7427 C   0  0  0  0  0
    8.4623    8.9511    2.5678 C   0  0  0  0  0
    8.4513    9.5190    3.8392 C   0  0  0  0  0
    7.3201   10.2174    4.2613 C   0  0  0  0  0
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    9.4809    9.4756    4.7383 O   0  0  0  0  0
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    3.0601    9.6884   -2.9312 N   0  0  0  0  0
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    1.7361   12.7477   -4.5511 C   0  0  0  0  0
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    3.5704   13.3932   -3.1565 C   0  0  0  0  0
    3.7421   12.0580   -2.7641 C   0  0  0  0  0
    2.5008   15.0908   -4.3317 O   0  0  0  0  0
    1.4201   15.5292   -5.1465 C   0  0  0  0  0
    0.7619   13.0096   -5.4352 F   0  0  0  0  0
    0.5925    0.0999    1.0949 H   0  0  0  0  0
   -0.1692    1.0935   -0.1360 H   0  0  0  0  0
   -1.0864    0.6480    1.3037 H   0  0  0  0  0
   -0.6003    3.6096    0.3413 H   0  0  0  0  0
   -0.0489    4.3124    1.8543 H   0  0  0  0  0
   -1.4844    3.2618    1.8271 H   0  0  0  0  0
    1.0744    1.0525    3.4084 H   0  0  0  0  0
   -0.5754    1.6935    3.5629 H   0  0  0  0  0
    0.8363    2.7608    3.7339 H   0  0  0  0  0
    5.3206    2.5398    0.8875 H   0  0  0  0  0
    3.9667    2.7340    1.9844 H   0  0  0  0  0
    3.8953    5.2088    1.4825 H   0  0  0  0  0
    5.3769    4.6386    2.2542 H   0  0  0  0  0
    6.3359    5.9294    0.6143 H   0  0  0  0  0
    6.3411    4.4030   -0.1854 H   0  0  0  0  0
    2.9025    5.1589   -1.4628 H   0  0  0  0  0
    4.1255    4.9860   -2.7339 H   0  0  0  0  0
    3.4718    2.8043   -2.1403 H   0  0  0  0  0
    5.0845    2.9842   -1.4702 H   0  0  0  0  0
    3.6895    7.1909   -2.8304 H   0  0  0  0  0
    4.7160   10.8078    1.2359 H   0  0  0  0  0
    7.3781    8.6030    0.7542 H   0  0  0  0  0
    9.3306    8.4307    2.1793 H   0  0  0  0  0
    7.3021   10.6657    5.2513 H   0  0  0  0  0
    5.3219   10.8544    3.7950 H   0  0  0  0  0
   11.1278    8.4534    5.3849 H   0  0  0  0  0
   11.0530    8.6643    3.6327 H   0  0  0  0  0
    9.9832    7.4692    4.4635 H   0  0  0  0  0
    2.2615    9.1316   -3.2170 H   0  0  0  0  0
    1.2497   10.6726   -4.6006 H   0  0  0  0  0
    4.2411   14.1549   -2.7654 H   0  0  0  0  0
    4.5612   11.8191   -2.0906 H   0  0  0  0  0
    1.4733   16.6203   -5.2117 H   0  0  0  0  0
    0.4539   15.2735   -4.6988 H   0  0  0  0  0
    1.5093   15.1332   -6.1632 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  5  1  0  0  0
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  5  6  1  0  0  0
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  9 50  1  0  0  0
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 15 16  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 38 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922025

>  <PubChem CID>
57401228

>  <Formula>
C28H35FN6O4

>  <Molecular Weight>
538.624000

>  <IUPAC Name>
tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-2-(4-methoxyanilino)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=NC(=N2)NC3=CC=C(C=C3)OC)NC4=CC(=C(C=C4)OC)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=NC(=N2)NC3=CC=C(C=C3)OC)NC4=CC(=C(C=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C28H35FN6O4/c1-28(2,3)39-27(36)35-14-6-13-34(15-16-35)25-18-24(30-20-9-12-23(38-5)22(29)17-20)32-26(33-25)31-19-7-10-21(37-4)11-8-19/h7-12,17-18H,6,13-16H2,1-5H3,(H2,30,31,32,33)

>  <InChI Key>
DGAHYYLIRNCMBX-UHFFFAOYSA-N

