
 CHEMBL91069

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2416   -1.0475   -2.3188 C   0  0  0  0  0
    4.6476   -0.8929   -0.8599 C   0  0  0  0  0
    5.4213    0.3972   -0.5732 C   0  0  0  0  0
    4.6085    1.6619   -0.8580 C   0  0  0  0  0
    5.3562    2.8851   -0.5818 N   0  0  0  0  0
    6.3021    3.2914   -1.5386 C   0  0  0  0  0
    7.0116    2.5665   -2.2201 O   0  0  0  0  0
    6.2110    4.7985   -1.6614 C   0  0  0  0  0
    5.9606    5.2346   -3.1123 C   0  0  0  0  0
    6.9739    6.3421   -3.3746 C   0  0  0  0  0
    8.1601    5.9595   -2.5081 C   0  0  0  0  0
    7.5156    5.4732   -1.2161 C   0  0  0  0  0
    5.0560    5.1766   -0.7638 C   0  0  0  0  0
    4.6655    6.3115   -0.5335 O   0  0  0  0  0
    4.5768    4.0006   -0.1931 N   0  0  0  0  0
    4.0080    4.0104    1.1472 C   0  0  0  0  0
    5.0349    4.0479    2.2632 C   0  0  0  0  0
    5.2008    2.9519    3.1253 C   0  0  0  0  0
    6.1043    3.0113    4.1951 C   0  0  0  0  0
    6.8576    4.1709    4.4105 C   0  0  0  0  0
    6.7289    5.2499    3.5304 C   0  0  0  0  0
    5.8160    5.1939    2.4759 C   0  0  0  0  0
    7.7922    4.3232    5.5621 C   0  0  0  0  0
    8.8206    4.9665    5.3879 O   0  0  0  0  0
    7.3534    3.7672    6.7519 N   0  0  0  0  0
    7.9570    3.8928    8.0240 C   0  0  0  0  0
    9.1605    4.5635    8.2559 C   0  0  0  0  0
    9.6683    4.6953    9.5531 C   0  0  0  0  0
    8.9767    4.1577   10.6359 C   0  0  0  0  0
    7.7772    3.4752   10.4176 C   0  0  0  0  0
    7.2776    3.3343    9.1137 C   0  0  0  0  0
    6.9949    2.8962   11.5330 C   0  0  0  0  0
    6.0699    2.1113   11.4185 O   0  0  0  0  0
    7.3719    3.3703   12.7327 O   0  0  0  0  0
    3.8422   -2.0516   -2.4947 H   0  0  0  0  0
    5.0968   -0.9009   -2.9860 H   0  0  0  0  0
    3.4610   -0.3317   -2.5940 H   0  0  0  0  0
    5.2808   -1.7438   -0.5824 H   0  0  0  0  0
    3.7540   -0.9423   -0.2270 H   0  0  0  0  0
    6.3473    0.3913   -1.1584 H   0  0  0  0  0
    5.7258    0.3989    0.4809 H   0  0  0  0  0
    3.6938    1.6393   -0.2579 H   0  0  0  0  0
    4.3117    1.6949   -1.9129 H   0  0  0  0  0
    4.9407    5.5947   -3.2867 H   0  0  0  0  0
    6.1342    4.4111   -3.8156 H   0  0  0  0  0
    7.2382    6.4175   -4.4332 H   0  0  0  0  0
    6.5659    7.3079   -3.0541 H   0  0  0  0  0
    8.7262    5.1460   -2.9767 H   0  0  0  0  0
    8.8412    6.7987   -2.3411 H   0  0  0  0  0
    8.1891    4.8012   -0.6734 H   0  0  0  0  0
    7.3195    6.3327   -0.5632 H   0  0  0  0  0
    3.3488    3.1435    1.2596 H   0  0  0  0  0
    3.3659    4.8949    1.2447 H   0  0  0  0  0
    4.6196    2.0435    2.9764 H   0  0  0  0  0
    6.2192    2.1423    4.8371 H   0  0  0  0  0
    7.3232    6.1503    3.6783 H   0  0  0  0  0
    5.7115    6.0672    1.8342 H   0  0  0  0  0
    6.4473    3.3171    6.7427 H   0  0  0  0  0
    9.7302    5.0095    7.4464 H   0  0  0  0  0
   10.6025    5.2290    9.7132 H   0  0  0  0  0
    9.3783    4.2751   11.6392 H   0  0  0  0  0
    6.3411    2.8006    8.9655 H   0  0  0  0  0
    6.7486    2.9525   13.3628 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 22 57  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 62  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91069

>  <PubChem CID>
10623969

>  <Formula>
C26H29N3O5

>  <Molecular Weight>
463.534000

>  <IUPAC Name>
3-[[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoyl]amino]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=O)C2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C(=O)O

>  <Isomeric SMILES>
CCCCN1C(=O)C2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29N3O5/c1-2-3-15-28-24(33)26(13-4-5-14-26)25(34)29(28)17-18-9-11-19(12-10-18)22(30)27-21-8-6-7-20(16-21)23(31)32/h6-12,16H,2-5,13-15,17H2,1H3,(H,27,30)(H,31,32)

>  <InChI Key>
AIBRDMDDXILAQI-UHFFFAOYSA-N

