
 CHEMBL3665764

 70 75  0  0  0  0  0  0  0  0999 V2000
    3.4244   -0.6709    1.6371 C   0  0  0  0  0
    2.2911    0.1686    2.2495 C   0  0  0  0  0
    0.9528   -0.2400    1.5982 C   0  0  0  0  0
    2.1814   -0.1446    3.7582 C   0  0  0  0  0
    2.5906    1.5967    2.0369 N   0  0  0  0  0
    2.1500    2.4064    1.0348 C   0  0  0  0  0
    2.6465    3.6711    1.2898 C   0  0  0  0  0
    3.4832    3.4995    2.4379 C   0  0  0  0  0
    3.4310    2.2319    2.8760 N   0  0  0  0  0
    4.2999    4.4700    3.1686 C   0  0  0  0  0
    4.3545    4.4067    4.5707 C   0  0  0  0  0
    5.1372    5.3096    5.2867 C   0  0  0  0  0
    5.8757    6.2882    4.6257 C   0  0  0  0  0
    5.8422    6.3586    3.2360 C   0  0  0  0  0
    5.0660    5.4462    2.5202 C   0  0  0  0  0
    5.0895    5.5278    1.1817 F   0  0  0  0  0
    6.8340    7.4138    5.5064 Cl  0  0  0  0  0
    5.1637    5.2205    6.6243 F   0  0  0  0  0
    2.3514    4.9164    0.5184 C   0  0  0  0  0
    0.9017    5.0975    0.3056 N   0  0  0  0  0
    0.1160    5.2394    1.5409 C   0  0  0  0  0
    0.4206    6.5228    2.3119 C   0  0  0  0  0
    0.2690    7.7664    1.4241 C   0  0  0  0  0
    0.9490    7.5952    0.0603 C   0  0  0  0  0
    0.6297    6.2404   -0.5793 C   0  0  0  0  0
    0.7593    9.0187    2.1359 C   0  0  0  0  0
   -0.4375    9.6568    2.5932 N   0  0  0  0  0
   -1.5383    9.0631    1.9928 C   0  0  0  0  0
   -2.7153    9.3672    2.0781 O   0  0  0  0  0
   -1.1315    8.0107    1.2112 O   0  0  0  0  0
   -0.4184   10.8377    3.3837 C   0  0  0  0  0
   -1.5766   11.5776    3.6457 C   0  0  0  0  0
   -1.5274   12.7750    4.3761 C   0  0  0  0  0
   -0.3172   13.2553    4.8845 C   0  0  0  0  0
    0.8397   12.5050    4.6604 C   0  0  0  0  0
    0.7898   11.3189    3.9152 C   0  0  0  0  0
   -0.2634   14.5136    5.6132 C   0  0  0  0  0
    0.7795   14.9252    6.3581 N   0  0  0  0  0
    0.3146   16.1113    6.7778 N   0  0  0  0  0
   -0.8995   16.4576    6.3391 N   0  0  0  0  0
   -1.2870   15.4343    5.5921 N   0  0  0  0  0
    4.3901   -0.4373    2.1002 H   0  0  0  0  0
    3.5235   -0.4794    0.5622 H   0  0  0  0  0
    3.2408   -1.7427    1.7713 H   0  0  0  0  0
    0.9876   -0.1528    0.5066 H   0  0  0  0  0
    0.1282    0.3862    1.9588 H   0  0  0  0  0
    0.7041   -1.2827    1.8272 H   0  0  0  0  0
    3.1272    0.0341    4.2827 H   0  0  0  0  0
    1.9133   -1.1939    3.9265 H   0  0  0  0  0
    1.4155    0.4783    4.2355 H   0  0  0  0  0
    1.4874    2.0647    0.2523 H   0  0  0  0  0
    3.7955    3.6479    5.1139 H   0  0  0  0  0
    6.4202    7.1040    2.6985 H   0  0  0  0  0
    2.8535    4.8261   -0.4536 H   0  0  0  0  0
    2.7776    5.7881    1.0187 H   0  0  0  0  0
    0.2548    4.3753    2.2002 H   0  0  0  0  0
   -0.9506    5.2185    1.2788 H   0  0  0  0  0
   -0.2657    6.5800    3.1659 H   0  0  0  0  0
    1.4354    6.4685    2.7230 H   0  0  0  0  0
    0.6138    8.3833   -0.6263 H   0  0  0  0  0
    2.0348    7.7068    0.1643 H   0  0  0  0  0
   -0.4279    6.2169   -0.8735 H   0  0  0  0  0
    1.1920    6.1343   -1.5155 H   0  0  0  0  0
    1.2698    9.7055    1.4503 H   0  0  0  0  0
    1.4316    8.7792    2.9661 H   0  0  0  0  0
   -2.5502   11.2683    3.2767 H   0  0  0  0  0
   -2.4526   13.3268    4.5358 H   0  0  0  0  0
    1.7978   12.8442    5.0504 H   0  0  0  0  0
    1.7286   10.7946    3.7680 H   0  0  0  0  0
    0.8502   16.7158    7.3946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 70  1  0  0  0
 40 41  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3665764

>  <PubChem CID>
86766036

>  <Formula>
C28H29ClF2N8O2

>  <Molecular Weight>
583.041000

>  <IUPAC Name>
8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)N1C=C(C(=N1)C2=CC(=C(C=C2F)Cl)F)CN3CCC4(CC3)CN(C(=O)O4)C5=CC=C(C=C5)C6=NNN=N6

>  <Isomeric SMILES>
CC(C)(C)N1C=C(C(=N1)C2=CC(=C(C=C2F)Cl)F)CN3CCC4(CC3)CN(C(=O)O4)C5=CC=C(C=C5)C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C28H29ClF2N8O2/c1-27(2,3)39-15-18(24(34-39)20-12-23(31)21(29)13-22(20)30)14-37-10-8-28(9-11-37)16-38(26(40)41-28)19-6-4-17(5-7-19)25-32-35-36-33-25/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,32,33,35,36)

>  <InChI Key>
BXXSLIJHVRKSAP-UHFFFAOYSA-N

