
 CHEMBL124449

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.5306    2.8942   -3.9883 C   0  0  0  0  0
    4.0575    1.6090   -3.3742 C   0  0  0  0  0
    4.8740    1.8615   -2.2200 O   0  0  0  0  0
    4.2153    2.1899   -1.0857 C   0  0  0  0  0
    3.0049    2.3159   -0.9584 O   0  0  0  0  0
    5.1197    2.1861    0.0741 C   0  0  0  0  0
    6.3814    2.6201    0.2101 C   0  0  0  0  0
    7.2920    2.2987    1.4112 C   0  0  0  0  0
    7.1409    0.8971    2.0552 C   0  0  0  0  0
    6.0350    0.7535    3.1048 C   0  0  0  0  0
    6.0185    1.8977    4.1087 C   0  0  0  0  0
    5.9967    3.2535    3.4168 C   0  0  0  0  0
    7.1994    3.4083    2.4912 C   0  0  0  0  0
    8.6789    2.3730    0.7284 C   0  0  0  0  0
    8.4834    3.3639   -0.3817 C   0  0  0  0  0
    9.3788    3.9861   -0.9269 O   0  0  0  0  0
    7.1241    3.3794   -0.6835 N   0  0  0  0  0
    6.6140    4.3755   -1.6183 C   0  0  0  0  0
    6.0939    5.6125   -0.9164 C   0  0  0  0  0
    6.9837    6.4969   -0.2986 C   0  0  0  0  0
    6.5093    7.6112    0.3994 C   0  0  0  0  0
    5.1343    7.9044    0.4814 C   0  0  0  0  0
    4.2563    7.0340   -0.1826 C   0  0  0  0  0
    4.7238    5.8928   -0.8519 C   0  0  0  0  0
    4.6746    9.1262    1.1932 C   0  0  0  0  0
    5.3286   10.3423    0.8630 C   0  0  0  0  0
    5.0113   11.5574    1.4719 C   0  0  0  0  0
    4.0137   11.6021    2.4297 C   0  0  0  0  0
    3.3348   10.4324    2.7663 C   0  0  0  0  0
    3.6434    9.1862    2.1667 C   0  0  0  0  0
    2.8415    8.0467    2.6169 C   0  0  0  0  0
    3.2257    6.7600    2.6691 N   0  0  0  0  0
    2.0998    6.1870    3.1147 N   0  0  0  0  0
    1.0910    7.0136    3.4024 N   0  0  0  0  0
    1.5510    8.2141    3.0871 N   0  0  0  0  0
    2.9823    2.6821   -4.9109 H   0  0  0  0  0
    4.3513    3.5814   -4.2158 H   0  0  0  0  0
    2.8568    3.4173   -3.3031 H   0  0  0  0  0
    4.6963    1.0988   -4.1031 H   0  0  0  0  0
    3.2439    0.9198   -3.1206 H   0  0  0  0  0
    4.6344    1.6837    0.8990 H   0  0  0  0  0
    6.9981    0.1334    1.2799 H   0  0  0  0  0
    8.0871    0.6439    2.5541 H   0  0  0  0  0
    5.0542    0.6767    2.6285 H   0  0  0  0  0
    6.1731   -0.1934    3.6408 H   0  0  0  0  0
    6.9043    1.8293    4.7523 H   0  0  0  0  0
    5.1442    1.8017    4.7625 H   0  0  0  0  0
    6.0185    4.0464    4.1735 H   0  0  0  0  0
    5.0635    3.3778    2.8563 H   0  0  0  0  0
    7.1684    4.4051    2.0347 H   0  0  0  0  0
    8.1063    3.3876    3.1111 H   0  0  0  0  0
    8.9728    1.4181    0.2766 H   0  0  0  0  0
    9.4693    2.7102    1.4052 H   0  0  0  0  0
    5.8470    3.9521   -2.2631 H   0  0  0  0  0
    7.4203    4.6815   -2.2974 H   0  0  0  0  0
    8.0572    6.3220   -0.3481 H   0  0  0  0  0
    7.2375    8.2598    0.8835 H   0  0  0  0  0
    3.1853    7.2250   -0.1728 H   0  0  0  0  0
    4.0000    5.2294   -1.3202 H   0  0  0  0  0
    6.1078   10.3483    0.1005 H   0  0  0  0  0
    5.5449   12.4621    1.1928 H   0  0  0  0  0
    3.7572   12.5408    2.9133 H   0  0  0  0  0
    2.5513   10.4974    3.5216 H   0  0  0  0  0
    2.0092    5.1813    3.2247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  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 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 58  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL124449

>  <PubChem CID>
44348042

>  <Formula>
C27H29N5O3

>  <Molecular Weight>
471.561000

>  <IUPAC Name>
ethyl (2Z)-2-[3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-1-ylidene]acetate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C=C1C2(CCCCC2)CC(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCOC(=O)/C=C\1/C2(CCCCC2)CC(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H29N5O3/c1-2-35-25(34)16-23-27(14-6-3-7-15-27)17-24(33)32(23)18-19-10-12-20(13-11-19)21-8-4-5-9-22(21)26-28-30-31-29-26/h4-5,8-13,16H,2-3,6-7,14-15,17-18H2,1H3,(H,28,29,30,31)/b23-16-

>  <InChI Key>
FHQBYLLIOWHKRH-KQWNVCNZSA-N

