
 CHEMBL3289654

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.1762   -1.0887    0.1619 C   0  0  0  0  0
    0.1531   -1.7143   -0.7874 C   0  0  0  0  0
   -1.1598   -1.1664   -0.1741 C   0  0  0  0  0
   -0.8043    0.2184    0.2768 N   0  0  0  0  0
    0.6453    0.3201   -0.0856 C   0  0  0  0  0
    0.7705    0.3965   -1.6469 C   0  0  0  0  0
    0.4590   -0.9961   -2.0429 N   0  0  0  0  0
   -0.0081   -1.3262   -3.2903 C   0  0  0  0  0
   -0.8077   -2.4572   -3.5168 C   0  0  0  0  0
   -1.2515   -2.8069   -4.7992 C   0  0  0  0  0
   -0.8839   -2.0321   -5.8916 C   0  0  0  0  0
   -0.0827   -0.9130   -5.7086 C   0  0  0  0  0
    0.3454   -0.5694   -4.4199 C   0  0  0  0  0
   -1.4119   -2.4648   -7.4698 Cl  0  0  0  0  0
   -1.0417    0.4329    1.7107 C   0  0  0  0  0
   -2.5421    0.4352    2.0386 C   0  0  0  0  0
   -2.8306    0.7959    3.4973 C   0  0  0  0  0
   -2.2858   -0.1786    4.4794 C   0  0  0  0  0
   -1.5047   -0.0372    5.6084 C   0  0  0  0  0
   -1.3499   -1.3351    6.1621 C   0  0  0  0  0
   -0.7054   -1.8786    7.2875 C   0  0  0  0  0
   -0.7926   -3.2605    7.5117 C   0  0  0  0  0
   -1.5002   -4.0891    6.6363 C   0  0  0  0  0
   -2.1467   -3.5672    5.5103 C   0  0  0  0  0
   -2.0470   -2.1911    5.3178 C   0  0  0  0  0
   -2.6144   -1.4900    4.2968 O   0  0  0  0  0
    1.0854   -1.4370    1.1951 H   0  0  0  0  0
    2.2110   -1.2191   -0.1748 H   0  0  0  0  0
    0.2238   -2.8026   -0.8535 H   0  0  0  0  0
   -1.9761   -1.1250   -0.9020 H   0  0  0  0  0
   -1.4608   -1.8084    0.6618 H   0  0  0  0  0
    1.1728    1.1352    0.4166 H   0  0  0  0  0
    1.7951    0.6494   -1.9412 H   0  0  0  0  0
    0.0684    1.1272   -2.0650 H   0  0  0  0  0
   -1.1139   -3.0917   -2.6905 H   0  0  0  0  0
   -1.8767   -3.6853   -4.9303 H   0  0  0  0  0
    0.2229   -0.3067   -6.5565 H   0  0  0  0  0
    0.9911    0.2984   -4.3141 H   0  0  0  0  0
   -0.6341    1.4135    1.9876 H   0  0  0  0  0
   -0.5200   -0.3138    2.3198 H   0  0  0  0  0
   -2.9884   -0.5397    1.8092 H   0  0  0  0  0
   -3.0486    1.1697    1.3992 H   0  0  0  0  0
   -3.9168    0.8542    3.6382 H   0  0  0  0  0
   -2.4336    1.7953    3.7128 H   0  0  0  0  0
   -1.1091    0.8906    5.9961 H   0  0  0  0  0
   -0.1562   -1.2439    7.9761 H   0  0  0  0  0
   -0.3036   -3.6924    8.3826 H   0  0  0  0  0
   -1.5538   -5.1578    6.8352 H   0  0  0  0  0
   -2.7036   -4.1936    4.8247 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3289654

>  <PubChem CID>
90644070

>  <Formula>
C22H23ClN2O

>  <Molecular Weight>
366.889000

>  <IUPAC Name>
(1R,4R)-5-[3-(1-benzofuran-2-yl)propyl]-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2CN(C1CN2C3=CC=C(C=C3)Cl)CCCC4=CC5=CC=CC=C5O4

>  <Isomeric SMILES>
C1[C@@H]2CN([C@H]1CN2C3=CC=C(C=C3)Cl)CCCC4=CC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O/c23-17-7-9-18(10-8-17)25-15-19-13-20(25)14-24(19)11-3-5-21-12-16-4-1-2-6-22(16)26-21/h1-2,4,6-10,12,19-20H,3,5,11,13-15H2/t19-,20-/m1/s1

>  <InChI Key>
DXBXHKYLHOPBKN-WOJBJXKFSA-N

