
 CHEMBL1092838

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.9748   -1.1770   -3.5606 C   0  0  0  0  0
    3.2642   -1.9715   -3.3053 C   0  0  0  0  0
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    3.0472   -3.0634   -2.2277 C   0  0  0  0  0
    3.6272   -3.2971    0.2264 C   0  0  0  0  0
    2.5301   -4.3112    0.5070 C   0  0  0  0  0
    2.8460   -5.6287    0.3900 N   0  0  0  0  0
    1.8894   -6.5445    0.6196 C   0  0  0  0  0
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    1.2329   -8.8591    0.7211 C   0  0  0  0  0
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    1.3927  -10.3501    0.6777 C   0  0  0  0  0
   -0.2731  -12.1357    1.3707 C   0  0  0  0  0
   -0.0294  -12.3414    2.5502 O   0  0  0  0  0
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   -0.9124  -12.5595   -0.7382 C   0  0  0  0  0
   -1.3047  -13.1902   -1.7036 O   0  0  0  0  0
   -0.5217  -11.2339   -0.7144 N   0  0  0  0  0
   -0.4884  -10.3775   -1.8819 C   0  0  0  0  0
   -0.4203   -7.1655    1.1880 C   0  0  0  0  0
    0.5626   -6.1831    0.9694 C   0  0  0  0  0
    0.2649   -4.8222    1.0884 C   0  0  0  0  0
    1.2561   -3.8759    0.8573 C   0  0  0  0  0
    1.5330   -0.8037   -2.6292 H   0  0  0  0  0
    1.2253   -1.8053   -4.0543 H   0  0  0  0  0
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    4.6835   -3.1856   -4.4296 H   0  0  0  0  0
    3.1678   -2.8596   -5.2815 H   0  0  0  0  0
    5.8242    0.3552   -5.0372 H   0  0  0  0  0
    4.9947   -0.7705    0.7081 H   0  0  0  0  0
    6.5538    0.8720   -0.2937 H   0  0  0  0  0
    6.7197    1.1418   -2.7547 H   0  0  0  0  0
    3.7612   -3.8887   -2.3608 H   0  0  0  0  0
    2.0373   -3.4863   -2.2776 H   0  0  0  0  0
    3.7727   -2.7165    1.1455 H   0  0  0  0  0
    4.5665   -3.8257    0.0175 H   0  0  0  0  0
    3.2251   -8.1798    0.2611 H   0  0  0  0  0
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   -0.7351   -4.4903    1.3551 H   0  0  0  0  0
    1.0380   -2.8145    0.9304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
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 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092838

>  <PubChem CID>
46885243

>  <Formula>
C27H25N5O3

>  <Molecular Weight>
467.529000

>  <IUPAC Name>


>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC12CC(=O)NC3=C1C(=CC=C3)N(C2)CC4=NC5=CC6=C(CC7(C6)C(=O)NC(=O)N7C)C=C5C=C4

>  <Isomeric SMILES>
CC12CC(=O)NC3=C1C(=CC=C3)N(C2)CC4=NC5=CC6=C(C[C@]7(C6)C(=O)NC(=O)N7C)C=C5C=C4

>  <InChI Std. ID>
InChI=1S/C27H25N5O3/c1-26-12-22(33)29-19-4-3-5-21(23(19)26)32(14-26)13-18-7-6-15-8-16-10-27(11-17(16)9-20(15)28-18)24(34)30-25(35)31(27)2/h3-9H,10-14H2,1-2H3,(H,29,33)(H,30,34,35)/t26?,27-/m0/s1

>  <InChI Key>
BPFRJWCFOHDGJV-GEVKEYJPSA-N

