
 CHEMBL424987

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.8858    0.0601    1.8710 C   0  0  0  0  0
    4.3541    0.3262    1.5975 C   0  0  0  0  0
    4.5594    1.6635    1.0792 N   0  0  0  0  0
    5.7381    2.3489    1.2935 C   0  0  0  0  0
    6.6467    1.9275    2.0002 O   0  0  0  0  0
    5.8568    3.6863    0.6461 C   0  0  0  0  0
    5.2262    3.9896   -0.5674 C   0  0  0  0  0
    5.3499    5.2684   -1.1213 C   0  0  0  0  0
    6.1054    6.2533   -0.4720 C   0  0  0  0  0
    6.7603    5.9385    0.7250 C   0  0  0  0  0
    6.6407    4.6603    1.2780 C   0  0  0  0  0
    6.2037    7.6167   -1.0466 C   0  0  0  0  0
    5.3344    8.5823   -0.6408 C   0  0  0  0  0
    5.3768   10.0264   -1.1507 C   0  0  0  0  0
    3.9909   10.7210   -1.2026 C   0  0  0  0  0
    3.0011    9.9583   -2.0893 C   0  0  0  0  0
    2.3112    8.9827   -1.1398 C   0  0  0  0  0
    2.9770    9.2375    0.2171 C   0  0  0  0  0
    4.2352    8.3496    0.4031 C   0  0  0  0  0
    3.4199   10.6467    0.1596 N   0  0  0  0  0
    2.3247   11.5906    0.4128 C   0  0  0  0  0
    2.8221   13.0020    0.4180 C   0  0  0  0  0
    2.1194   14.1188    0.0075 C   0  0  0  0  0
    2.8718   15.2413    0.1279 O   0  0  0  0  0
    4.0720   14.8582    0.6309 C   0  0  0  0  0
    4.0898   13.5008    0.8441 C   0  0  0  0  0
    7.2818    7.9462   -2.0112 C   0  0  0  0  0
    7.0531    7.8259   -3.3865 C   0  0  0  0  0
    8.0609    8.1405   -4.2965 C   0  0  0  0  0
    9.3075    8.5691   -3.8360 C   0  0  0  0  0
    9.5631    8.6889   -2.4618 C   0  0  0  0  0
    8.5378    8.3776   -1.5537 C   0  0  0  0  0
   10.8724    9.1223   -1.9884 C   0  0  0  0  0
   11.9064    9.4502   -2.7869 N   0  0  0  0  0
   12.8333    9.7497   -1.8671 N   0  0  0  0  0
   12.4529    9.6375   -0.5904 N   0  0  0  0  0
   11.1912    9.2342   -0.6530 N   0  0  0  0  0
    2.7435   -0.9604    2.2396 H   0  0  0  0  0
    2.2871    0.1837    0.9624 H   0  0  0  0  0
    2.4975    0.7549    2.6231 H   0  0  0  0  0
    4.7311   -0.3743    0.8451 H   0  0  0  0  0
    4.9392    0.1863    2.5123 H   0  0  0  0  0
    3.8470    2.0581    0.4830 H   0  0  0  0  0
    4.6567    3.2408   -1.1089 H   0  0  0  0  0
    4.8528    5.4953   -2.0615 H   0  0  0  0  0
    7.3623    6.6865    1.2360 H   0  0  0  0  0
    7.1540    4.4275    2.2095 H   0  0  0  0  0
    5.8098   10.0869   -2.1545 H   0  0  0  0  0
    6.0327   10.6001   -0.4824 H   0  0  0  0  0
    4.1385   11.7441   -1.5641 H   0  0  0  0  0
    2.2569   10.6431   -2.5137 H   0  0  0  0  0
    3.4885    9.4412   -2.9221 H   0  0  0  0  0
    1.2397    9.2126   -1.0936 H   0  0  0  0  0
    2.4108    7.9460   -1.4775 H   0  0  0  0  0
    2.2884    9.0440    1.0480 H   0  0  0  0  0
    4.6636    8.5542    1.3929 H   0  0  0  0  0
    3.9007    7.3063    0.4060 H   0  0  0  0  0
    1.9044   11.3920    1.4074 H   0  0  0  0  0
    1.5051   11.4878   -0.3081 H   0  0  0  0  0
    1.1230   14.2700   -0.3838 H   0  0  0  0  0
    4.7934   15.6497    0.7769 H   0  0  0  0  0
    4.9181   12.9247    1.2338 H   0  0  0  0  0
    6.0853    7.4935   -3.7538 H   0  0  0  0  0
    7.8792    8.0510   -5.3644 H   0  0  0  0  0
   10.0841    8.8069   -4.5616 H   0  0  0  0  0
    8.7118    8.4680   -0.4831 H   0  0  0  0  0
   13.7716   10.0449   -2.1187 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 12 27  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 53  1  0  0  0
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 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL424987

>  <PubChem CID>
44395511

>  <Formula>
C29H30N6O2

>  <Molecular Weight>
494.599000

>  <IUPAC Name>
N-ethyl-4-[[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-[3-(2H-tetrazol-5-yl)phenyl]methyl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CC4=COC=C4)C5=CC=CC(=C5)C6=NNN=N6

>  <Isomeric SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CC4=COC=C4)C5=CC=CC(=C5)C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C29H30N6O2/c1-2-30-29(36)21-8-6-20(7-9-21)27(22-4-3-5-23(14-22)28-31-33-34-32-28)24-15-25-10-11-26(16-24)35(25)17-19-12-13-37-18-19/h3-9,12-14,18,25-26H,2,10-11,15-17H2,1H3,(H,30,36)(H,31,32,33,34)

>  <InChI Key>
BXXDMDBGBDJJIR-UHFFFAOYSA-N

