
 CHEMBL365886

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.5199   -1.0516    0.5332 C   0  0  0  0  0
    4.7131   -0.3404    1.1415 C   0  0  0  0  0
    4.7586    1.0462    0.7260 N   0  0  0  0  0
    5.4514    1.9846    1.4661 C   0  0  0  0  0
    6.0006    1.7362    2.5326 O   0  0  0  0  0
    5.5391    3.3514    0.8748 C   0  0  0  0  0
    4.5742    3.8427   -0.0160 C   0  0  0  0  0
    4.7069    5.1252   -0.5607 C   0  0  0  0  0
    5.7942    5.9322   -0.2071 C   0  0  0  0  0
    6.7422    5.4484    0.7044 C   0  0  0  0  0
    6.6151    4.1662    1.2440 C   0  0  0  0  0
    5.9693    7.2770   -0.8017 C   0  0  0  0  0
    5.4869    8.3786   -0.1684 C   0  0  0  0  0
    5.7362    9.8089   -0.6547 C   0  0  0  0  0
    4.5240   10.7495   -0.4599 C   0  0  0  0  0
    3.2636   10.2016   -1.1370 C   0  0  0  0  0
    2.6043    9.3351   -0.0644 C   0  0  0  0  0
    3.5428    9.4446    1.1459 C   0  0  0  0  0
    4.6431    8.3449    1.1089 C   0  0  0  0  0
    4.2027   10.7612    0.9840 N   0  0  0  0  0
    3.3436   11.8765    1.4022 C   0  0  0  0  0
    4.0906   13.1668    1.2940 C   0  0  0  0  0
    4.9958   13.6925    2.1948 C   0  0  0  0  0
    5.4846   14.8807    1.7557 O   0  0  0  0  0
    4.8958   15.1315    0.5597 C   0  0  0  0  0
    4.0202   14.1229    0.2370 C   0  0  0  0  0
    6.7548    7.4470   -2.0478 C   0  0  0  0  0
    6.1055    7.4833   -3.2913 C   0  0  0  0  0
    6.8210    7.7363   -4.4650 C   0  0  0  0  0
    8.2135    7.8304   -4.3950 C   0  0  0  0  0
    8.8723    7.7849   -3.1643 C   0  0  0  0  0
    8.1434    7.6051   -1.9907 C   0  0  0  0  0
    6.1811    7.6759   -5.7101 N   0  0  0  0  0
    3.4929   -2.0978    0.8519 H   0  0  0  0  0
    3.5633   -1.0260   -0.5608 H   0  0  0  0  0
    2.5837   -0.5733    0.8400 H   0  0  0  0  0
    5.6461   -0.8130    0.8166 H   0  0  0  0  0
    4.6693   -0.3946    2.2344 H   0  0  0  0  0
    4.5983    1.2425   -0.2527 H   0  0  0  0  0
    3.7033    3.2507   -0.2818 H   0  0  0  0  0
    3.9579    5.4930   -1.2574 H   0  0  0  0  0
    7.5896    6.0658    0.9938 H   0  0  0  0  0
    7.3625    3.8017    1.9461 H   0  0  0  0  0
    6.0103    9.8471   -1.7131 H   0  0  0  0  0
    6.5918   10.2095   -0.0941 H   0  0  0  0  0
    4.8016   11.7279   -0.8616 H   0  0  0  0  0
    2.5883   11.0198   -1.4147 H   0  0  0  0  0
    3.4831    9.6317   -2.0457 H   0  0  0  0  0
    1.6139    9.7407    0.1750 H   0  0  0  0  0
    2.4646    8.3038   -0.4043 H   0  0  0  0  0
    2.9970    9.3608    2.0927 H   0  0  0  0  0
    5.3129    8.4819    1.9675 H   0  0  0  0  0
    4.1477    7.3765    1.2378 H   0  0  0  0  0
    3.0612   11.7375    2.4541 H   0  0  0  0  0
    2.4097   11.9387    0.8319 H   0  0  0  0  0
    5.3852   13.3509    3.1438 H   0  0  0  0  0
    5.1993   16.0463    0.0705 H   0  0  0  0  0
    3.4223   14.0635   -0.6614 H   0  0  0  0  0
    5.0300    7.3362   -3.3356 H   0  0  0  0  0
    8.8002    7.9485   -5.3021 H   0  0  0  0  0
    9.9535    7.8852   -3.1224 H   0  0  0  0  0
    8.6604    7.5844   -1.0348 H   0  0  0  0  0
    5.1996    7.9322   -5.6752 H   0  0  0  0  0
    6.6788    8.1701   -6.4444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  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 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 27  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365886

>  <PubChem CID>
44395576

>  <Formula>
C28H31N3O2

>  <Molecular Weight>
441.575000

>  <IUPAC Name>
4-[(3-aminophenyl)-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-N-ethylbenzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H31N3O2/c1-2-30-28(32)21-8-6-20(7-9-21)27(22-4-3-5-24(29)14-22)23-15-25-10-11-26(16-23)31(25)17-19-12-13-33-18-19/h3-9,12-14,18,25-26H,2,10-11,15-17,29H2,1H3,(H,30,32)

>  <InChI Key>
CRUVNMBAKCMMJA-UHFFFAOYSA-N

