
 CHEMBL325201

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.2440    0.1613   -1.2150 C   0  0  0  0  0
    2.7266    0.1491   -0.8799 C   0  0  0  0  0
    3.2794    1.5636   -0.7061 C   0  0  0  0  0
    4.7408    1.5313   -0.2569 C   0  0  0  0  0
    5.2728    2.9259   -0.0393 C   0  0  0  0  0
    5.4744    3.7028   -1.0583 N   0  0  0  0  0
    5.9770    4.9977   -0.4918 C   0  0  0  0  0
    4.9031    6.0471   -0.8083 C   0  0  0  0  0
    4.9471    7.3656   -0.0401 C   0  0  0  0  0
    6.2770    8.1066    0.0532 C   0  0  0  0  0
    7.2864    7.8199   -1.0500 C   0  0  0  0  0
    8.0696    6.5332   -0.8084 C   0  0  0  0  0
    7.3312    5.2483   -1.1639 C   0  0  0  0  0
    6.0816    4.6822    0.9984 C   0  0  0  0  0
    6.5308    5.4096    1.8715 O   0  0  0  0  0
    5.5743    3.4244    1.1684 N   0  0  0  0  0
    5.3987    2.8454    2.4952 C   0  0  0  0  0
    4.0363    3.1926    3.0531 C   0  0  0  0  0
    2.9328    2.3819    2.7851 C   0  0  0  0  0
    1.6417    2.8200    3.0900 C   0  0  0  0  0
    1.4075    4.0566    3.7205 C   0  0  0  0  0
    2.5361    4.7974    4.1047 C   0  0  0  0  0
    3.8293    4.3895    3.7491 C   0  0  0  0  0
    0.0168    4.5432    3.9143 C   0  0  0  0  0
   -0.9702    3.6288    4.3516 C   0  0  0  0  0
   -2.3148    3.9903    4.4884 C   0  0  0  0  0
   -2.7157    5.2908    4.2157 C   0  0  0  0  0
   -1.7697    6.2291    3.8137 C   0  0  0  0  0
   -0.4194    5.8642    3.6514 C   0  0  0  0  0
    0.4616    6.9620    3.1926 C   0  0  0  0  0
    0.4902    8.0852    3.6598 O   0  0  0  0  0
    1.1786    6.6231    2.1111 O   0  0  0  0  0
    0.8824   -0.8606   -1.3674 H   0  0  0  0  0
    1.0506    0.7309   -2.1293 H   0  0  0  0  0
    0.6634    0.6076   -0.4011 H   0  0  0  0  0
    3.2736   -0.3631   -1.6801 H   0  0  0  0  0
    2.8784   -0.4299    0.0385 H   0  0  0  0  0
    2.6728    2.1165    0.0183 H   0  0  0  0  0
    3.1911    2.1112   -1.6526 H   0  0  0  0  0
    5.3518    1.0614   -1.0375 H   0  0  0  0  0
    4.8514    0.9207    0.6410 H   0  0  0  0  0
    3.9091    5.6133   -0.6253 H   0  0  0  0  0
    4.9191    6.2608   -1.8858 H   0  0  0  0  0
    4.2168    8.0373   -0.5115 H   0  0  0  0  0
    4.5671    7.2069    0.9774 H   0  0  0  0  0
    6.0579    9.1825    0.0534 H   0  0  0  0  0
    6.7365    7.9113    1.0297 H   0  0  0  0  0
    8.0100    8.6454   -1.0568 H   0  0  0  0  0
    6.8119    7.8201   -2.0377 H   0  0  0  0  0
    8.4203    6.4905    0.2291 H   0  0  0  0  0
    8.9758    6.5697   -1.4273 H   0  0  0  0  0
    8.0040    4.4084   -0.9408 H   0  0  0  0  0
    7.1931    5.2261   -2.2543 H   0  0  0  0  0
    6.1779    3.2286    3.1651 H   0  0  0  0  0
    5.5253    1.7597    2.4522 H   0  0  0  0  0
    3.0534    1.4270    2.2808 H   0  0  0  0  0
    0.8072    2.1942    2.7783 H   0  0  0  0  0
    2.4254    5.7380    4.6407 H   0  0  0  0  0
    4.6706    5.0408    3.9846 H   0  0  0  0  0
   -0.6960    2.6022    4.5921 H   0  0  0  0  0
   -3.0450    3.2503    4.8074 H   0  0  0  0  0
   -3.7598    5.5756    4.3164 H   0  0  0  0  0
   -2.0863    7.2501    3.6064 H   0  0  0  0  0
    1.7121    7.4197    1.9119 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  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 40  1  0  0  0
  4 41  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  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 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325201

>  <PubChem CID>
44342046

>  <Formula>
C27H32N2O3

>  <Molecular Weight>
432.564000

>  <IUPAC Name>
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.6]undec-1-en-3-yl)methyl]phenyl]benzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2(CCCCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2(CCCCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H32N2O3/c1-2-3-12-24-28-27(17-8-4-5-9-18-27)26(32)29(24)19-20-13-15-21(16-14-20)22-10-6-7-11-23(22)25(30)31/h6-7,10-11,13-16H,2-5,8-9,12,17-19H2,1H3,(H,30,31)

>  <InChI Key>
BCYZATPCMXUCDR-UHFFFAOYSA-N

