
 CHEMBL115771

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.2985    0.1714   -1.0311 C   0  0  0  0  0
    2.4084   -1.0653   -0.1537 C   0  0  0  0  0
    1.0331   -1.2248    0.4989 C   0  0  0  0  0
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    0.8701    0.1092   -1.5490 C   0  0  0  0  0
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    0.0359    1.6631    1.0032 O   0  0  0  0  0
   -1.9044    0.5698    0.3579 N   0  0  0  0  0
   -2.1381   -0.5283   -0.3870 C   0  0  0  0  0
   -1.0914   -1.1814   -0.7996 N   0  0  0  0  0
   -3.5373   -1.0090   -0.7056 C   0  0  0  0  0
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   -4.2141   -2.2443   -2.8003 C   0  0  0  0  0
   -4.5337   -2.2770   -4.1581 C   0  0  0  0  0
   -4.4813   -1.1090   -4.9154 C   0  0  0  0  0
   -4.1095    0.0928   -4.3158 C   0  0  0  0  0
   -3.7918    0.1286   -2.9569 C   0  0  0  0  0
   -2.8536    1.5062    0.9450 C   0  0  0  0  0
   -3.7550    0.8890    1.9922 C   0  0  0  0  0
   -3.2725   -0.0200    2.9366 C   0  0  0  0  0
   -4.1513   -0.6529    3.8253 C   0  0  0  0  0
   -5.5323   -0.3719    3.8391 C   0  0  0  0  0
   -5.9819    0.6135    2.9473 C   0  0  0  0  0
   -5.1145    1.2240    2.0305 C   0  0  0  0  0
   -6.4450   -1.0798    4.7799 C   0  0  0  0  0
   -6.0095   -1.3002    6.1074 C   0  0  0  0  0
   -6.7900   -1.9785    7.0507 C   0  0  0  0  0
   -8.0499   -2.4434    6.7046 C   0  0  0  0  0
   -8.5245   -2.2311    5.4148 C   0  0  0  0  0
   -7.7375   -1.5617    4.4557 C   0  0  0  0  0
   -8.3143   -1.4714    3.0944 C   0  0  0  0  0
   -7.7540   -1.6818    2.0379 O   0  0  0  0  0
   -9.6099   -1.0972    3.1375 O   0  0  0  0  0
    3.0338    0.1720   -1.8410 H   0  0  0  0  0
    2.4493    1.0775   -0.4332 H   0  0  0  0  0
    3.2080   -0.9729    0.5877 H   0  0  0  0  0
    2.6279   -1.9432   -0.7730 H   0  0  0  0  0
    1.0726   -0.8729    1.5364 H   0  0  0  0  0
    0.7549   -2.2844    0.5277 H   0  0  0  0  0
    0.8100   -0.6066   -2.3789 H   0  0  0  0  0
    0.5357    1.0823   -1.9230 H   0  0  0  0  0
   -4.3043   -0.3932   -0.2353 H   0  0  0  0  0
   -3.6342   -2.0131   -0.2742 H   0  0  0  0  0
   -4.2627   -3.1652   -2.2231 H   0  0  0  0  0
   -4.8244   -3.2153   -4.6229 H   0  0  0  0  0
   -4.7305   -1.1360   -5.9726 H   0  0  0  0  0
   -4.0687    1.0034   -4.9075 H   0  0  0  0  0
   -3.5104    1.0772   -2.5075 H   0  0  0  0  0
   -3.4578    1.8952    0.1169 H   0  0  0  0  0
   -2.3218    2.3519    1.3955 H   0  0  0  0  0
   -2.2147   -0.2731    2.9751 H   0  0  0  0  0
   -3.7346   -1.3942    4.5051 H   0  0  0  0  0
   -7.0286    0.9092    2.9297 H   0  0  0  0  0
   -5.5261    1.9443    1.3256 H   0  0  0  0  0
   -5.0353   -0.9349    6.4315 H   0  0  0  0  0
   -6.4068   -2.1402    8.0553 H   0  0  0  0  0
   -8.6600   -2.9733    7.4317 H   0  0  0  0  0
   -9.5107   -2.6075    5.1475 H   0  0  0  0  0
   -9.8779   -1.0766    2.1915 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115771

>  <PubChem CID>
44341785

>  <Formula>
C28H26N2O3

>  <Molecular Weight>
438.527000

>  <IUPAC Name>
2-[4-[(2-benzyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2(C1)C(=O)N(C(=N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

>  <Isomeric SMILES>
C1CCC2(C1)C(=O)N(C(=N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H26N2O3/c31-26(32)24-11-5-4-10-23(24)22-14-12-21(13-15-22)19-30-25(18-20-8-2-1-3-9-20)29-28(27(30)33)16-6-7-17-28/h1-5,8-15H,6-7,16-19H2,(H,31,32)

>  <InChI Key>
AKPSJDJJPBXDJU-UHFFFAOYSA-N

