
 CHEMBL325445

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.3480   -0.6035   -3.5510 C   0  0  0  0  0
    3.8012    0.1235   -2.3337 C   0  0  0  0  0
    4.6823    1.3080   -1.9354 C   0  0  0  0  0
    4.1115    2.0203   -0.7110 C   0  0  0  0  0
    4.9174    3.2458   -0.3657 C   0  0  0  0  0
    4.7644    4.3384   -1.0499 N   0  0  0  0  0
    5.7112    5.3233   -0.4501 C   0  0  0  0  0
    4.9333    6.5474    0.0234 C   0  0  0  0  0
    5.8686    7.7019    0.3578 C   0  0  0  0  0
    6.7318    7.9865   -0.7410 O   0  0  0  0  0
    7.5909    6.8902   -1.0472 C   0  0  0  0  0
    6.7801    5.6774   -1.4841 C   0  0  0  0  0
    6.3063    4.5503    0.7170 C   0  0  0  0  0
    7.0808    4.9870    1.5560 O   0  0  0  0  0
    5.8049    3.2825    0.6398 N   0  0  0  0  0
    6.2206    2.2314    1.5583 C   0  0  0  0  0
    7.4159    1.4664    1.0345 C   0  0  0  0  0
    8.6494    2.1105    0.8798 C   0  0  0  0  0
    9.7390    1.4426    0.3197 C   0  0  0  0  0
    9.6467    0.0996   -0.0785 C   0  0  0  0  0
    8.4277   -0.5611    0.1470 C   0  0  0  0  0
    7.3218    0.1151    0.6824 C   0  0  0  0  0
   10.8058   -0.5645   -0.7144 C   0  0  0  0  0
   12.0659   -0.4833   -0.0799 C   0  0  0  0  0
   13.2119   -1.0622   -0.6330 C   0  0  0  0  0
   13.1287   -1.7586   -1.8319 C   0  0  0  0  0
   11.8994   -1.8729   -2.4766 C   0  0  0  0  0
   10.7475   -1.2707   -1.9368 C   0  0  0  0  0
    9.5152   -1.4377   -2.7385 C   0  0  0  0  0
    9.1609   -2.4683   -3.2836 O   0  0  0  0  0
    8.8431   -0.2887   -2.9055 O   0  0  0  0  0
    3.6917   -1.4378   -3.8188 H   0  0  0  0  0
    5.3460   -1.0061   -3.3519 H   0  0  0  0  0
    4.4118    0.0675   -4.4136 H   0  0  0  0  0
    3.7246   -0.5818   -1.4979 H   0  0  0  0  0
    2.7859    0.4746   -2.5541 H   0  0  0  0  0
    4.7557    2.0103   -2.7752 H   0  0  0  0  0
    5.7018    0.9644   -1.7278 H   0  0  0  0  0
    4.0558    1.3312    0.1345 H   0  0  0  0  0
    3.0857    2.3494   -0.9201 H   0  0  0  0  0
    4.2580    6.8688   -0.7804 H   0  0  0  0  0
    4.3074    6.3114    0.8921 H   0  0  0  0  0
    5.2811    8.6034    0.5598 H   0  0  0  0  0
    6.4673    7.5018    1.2531 H   0  0  0  0  0
    8.2281    6.6689   -0.1838 H   0  0  0  0  0
    8.2508    7.2049   -1.8623 H   0  0  0  0  0
    6.2863    5.9146   -2.4357 H   0  0  0  0  0
    7.4514    4.8314   -1.6746 H   0  0  0  0  0
    5.3827    1.5538    1.7438 H   0  0  0  0  0
    6.4862    2.6782    2.5243 H   0  0  0  0  0
    8.7765    3.1494    1.1772 H   0  0  0  0  0
   10.6653    1.9963    0.1767 H   0  0  0  0  0
    8.3183   -1.6121   -0.1146 H   0  0  0  0  0
    6.3868   -0.4272    0.8062 H   0  0  0  0  0
   12.1640    0.0414    0.8702 H   0  0  0  0  0
   14.1673   -0.9680   -0.1220 H   0  0  0  0  0
   14.0172   -2.2110   -2.2650 H   0  0  0  0  0
   11.8391   -2.4207   -3.4156 H   0  0  0  0  0
    8.0794   -0.5318   -3.4678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325445

>  <PubChem CID>
44341792

>  <Formula>
C25H28N2O4

>  <Molecular Weight>
420.509000

>  <IUPAC Name>
2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2(CCOCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2(CCOCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28N2O4/c1-2-3-8-22-26-25(13-15-31-16-14-25)24(30)27(22)17-18-9-11-19(12-10-18)20-6-4-5-7-21(20)23(28)29/h4-7,9-12H,2-3,8,13-17H2,1H3,(H,28,29)

>  <InChI Key>
GVGMYCZEPTXGBF-UHFFFAOYSA-N

