
 CHEMBL383350

 75 79  0  0  0  0  0  0  0  0999 V2000
    1.3829    4.2980   -2.5068 C   0  0  0  0  0
    2.7472    3.5702   -2.5252 C   0  0  0  0  0
    2.5196    2.1313   -2.0396 C   0  0  0  0  0
    3.1831    3.4972   -4.0111 C   0  0  0  0  0
    3.8281    4.3761   -1.6970 C   0  0  0  0  0
    3.3995    4.8771   -0.2997 C   0  0  0  0  0
    3.6458    3.9111    0.8558 C   0  0  0  0  0
    5.0934    3.3693    0.9345 C   0  0  0  0  0
    5.4623    2.7756   -0.4529 C   0  0  0  0  0
    5.2326    3.7329   -1.6303 C   0  0  0  0  0
    6.1260    4.4585    1.2314 C   0  0  0  0  0
    5.9253    5.0586    2.5869 C   0  0  0  0  0
    6.0656    6.2767    2.7245 O   0  0  0  0  0
    5.6091    4.1635    3.6038 N   0  0  0  0  0
    5.2557    2.8221    3.3832 C   0  0  0  0  0
    5.0549    2.0243    4.3030 O   0  0  0  0  0
    5.1751    2.3901    2.0499 N   0  0  0  0  0
    4.7420    0.9918    1.8635 C   0  0  0  0  0
    5.8723   -0.0088    2.0087 C   0  0  0  0  0
    6.6753   -0.3702    0.9232 C   0  0  0  0  0
    7.7310   -1.2768    1.0889 C   0  0  0  0  0
    8.0154   -1.8420    2.3433 C   0  0  0  0  0
    7.2095   -1.4868    3.4289 C   0  0  0  0  0
    6.1476   -0.5905    3.2563 C   0  0  0  0  0
    9.1920   -2.7685    2.4498 C   0  0  0  0  0
    9.9252   -2.8882    1.4712 O   0  0  0  0  0
    9.3592   -3.4222    3.6463 N   0  0  0  0  0
   10.4198   -4.2390    3.9317 C   0  0  0  0  0
   10.5208   -4.8410    5.1235 N   0  0  0  0  0
   11.6832   -5.4921    4.9527 N   0  0  0  0  0
   12.2777   -5.3295    3.7679 N   0  0  0  0  0
   11.4681   -4.5187    3.0995 N   0  0  0  0  0
    5.7201    4.6193    4.9704 C   0  0  0  0  0
    6.8005    5.4172    5.3728 C   0  0  0  0  0
    6.9968    5.7289    6.7232 C   0  0  0  0  0
    6.1131    5.2676    7.7001 C   0  0  0  0  0
    4.9889    4.5487    7.3039 C   0  0  0  0  0
    4.8030    4.2200    5.9540 C   0  0  0  0  0
    6.4680    5.5746    8.9811 O   0  0  0  0  0
    5.7834    4.9084   10.0292 C   0  0  0  0  0
    6.4496    5.1227   11.1859 F   0  0  0  0  0
    4.5326    5.3974   10.1660 F   0  0  0  0  0
    5.7252    3.5740    9.8274 F   0  0  0  0  0
    1.4951    5.3567   -2.7656 H   0  0  0  0  0
    0.8970    4.2301   -1.5283 H   0  0  0  0  0
    0.6873    3.8558   -3.2304 H   0  0  0  0  0
    2.2084    2.0958   -0.9937 H   0  0  0  0  0
    3.4136    1.5144   -2.1633 H   0  0  0  0  0
    1.7268    1.6457   -2.6222 H   0  0  0  0  0
    3.3587    4.4980   -4.4215 H   0  0  0  0  0
    2.4102    3.0220   -4.6271 H   0  0  0  0  0
    4.0962    2.9106   -4.1473 H   0  0  0  0  0
    3.9655    5.2995   -2.2824 H   0  0  0  0  0
    2.3515    5.1884   -0.2853 H   0  0  0  0  0
    3.9578    5.7994   -0.0907 H   0  0  0  0  0
    3.3700    4.4134    1.7916 H   0  0  0  0  0
    2.9480    3.0705    0.7746 H   0  0  0  0  0
    6.5158    2.4669   -0.4547 H   0  0  0  0  0
    4.8959    1.8686   -0.6590 H   0  0  0  0  0
    5.9717    4.5420   -1.5693 H   0  0  0  0  0
    5.4757    3.2093   -2.5593 H   0  0  0  0  0
    6.0899    5.2727    0.5007 H   0  0  0  0  0
    7.1466    4.0540    1.2124 H   0  0  0  0  0
    4.2394    0.8547    0.9036 H   0  0  0  0  0
    3.9621    0.7623    2.6020 H   0  0  0  0  0
    6.4948    0.0433   -0.0652 H   0  0  0  0  0
    8.3438   -1.5348    0.2253 H   0  0  0  0  0
    7.3803   -1.8599    4.4320 H   0  0  0  0  0
    5.5410   -0.3329    4.1242 H   0  0  0  0  0
    8.7062   -3.3515    4.4066 H   0  0  0  0  0
   12.0939   -6.0743    5.6773 H   0  0  0  0  0
    7.5456    5.7583    4.6576 H   0  0  0  0  0
    7.8708    6.3090    7.0121 H   0  0  0  0  0
    4.2421    4.2018    8.0126 H   0  0  0  0  0
    3.9236    3.6369    5.6880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
  9 59  1  0  0  0
 10 60  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 22  2  0  0  0
 21 67  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 68  1  0  0  0
 24 69  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383350

>  <PubChem CID>
10008709

>  <Formula>
C29H32F3N7O4

>  <Molecular Weight>
599.615000

>  <IUPAC Name>
4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)C1CCC2(CC1)CC(=O)N(C(=O)N2CC3=CC=C(C=C3)C(=O)NC4=NNN=N4)C5=CC=C(C=C5)OC(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1CCC2(CC1)CC(=O)N(C(=O)N2CC3=CC=C(C=C3)C(=O)NC4=NNN=N4)C5=CC=C(C=C5)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H32F3N7O4/c1-27(2,3)20-12-14-28(15-13-20)16-23(40)39(21-8-10-22(11-9-21)43-29(30,31)32)26(42)38(28)17-18-4-6-19(7-5-18)24(41)33-25-34-36-37-35-25/h4-11,20H,12-17H2,1-3H3,(H2,33,34,35,36,37,41)

>  <InChI Key>
ALRZRNFSVGHKHO-UHFFFAOYSA-N

