
 CHEMBL1090186

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9669   -0.7598    0.8444 C   0  0  0  0  0
    2.3776   -0.0130   -0.3647 C   0  0  0  0  0
    2.3027   -0.8874   -1.6021 C   0  0  0  0  0
    1.6995   -2.0826   -1.8207 C   0  0  0  0  0
    1.9563   -2.6243   -3.2115 C   0  0  0  0  0
    2.8028   -1.5448   -3.7968 C   0  0  0  0  0
    2.9840   -0.5232   -2.8590 C   0  0  0  0  0
    3.7081    0.6046   -3.2208 C   0  0  0  0  0
    4.2511    0.6752   -4.5125 C   0  0  0  0  0
    4.0909   -0.3745   -5.4325 C   0  0  0  0  0
    3.3464   -1.4967   -5.0745 C   0  0  0  0  0
    4.6796   -0.1718   -6.6521 O   0  0  0  0  0
    4.9018   -1.3380   -7.4402 C   0  0  0  0  0
    0.7855   -2.8642   -0.9169 C   0  0  0  0  0
    1.2095   -4.3243   -0.6732 C   0  0  0  0  0
    0.2094   -5.1058    0.0851 N   0  0  0  0  0
    0.6285   -6.5060    0.1710 C   0  0  0  0  0
   -0.0089   -4.5675    1.4295 C   0  0  0  0  0
    1.0683    0.6709    0.0090 C   0  0  0  0  0
    0.0794   -0.0978    0.5539 N   0  0  0  0  0
   -1.0613    0.5329    0.9014 C   0  0  0  0  0
   -1.2206    1.8951    0.7510 C   0  0  0  0  0
   -0.2578    2.6825    0.2255 N   0  0  0  0  0
    0.8795    2.0479   -0.1597 C   0  0  0  0  0
    1.8984    2.7948   -0.7142 O   0  0  0  0  0
    1.5200    4.1363   -1.0048 C   0  0  0  0  0
    3.1922   -0.0529    1.6524 H   0  0  0  0  0
    3.9021   -1.2640    0.5768 H   0  0  0  0  0
    2.2885   -1.5096    1.2605 H   0  0  0  0  0
    3.1204    0.7695   -0.5547 H   0  0  0  0  0
    1.0235   -2.7418   -3.7698 H   0  0  0  0  0
    2.5136   -3.5645   -3.1786 H   0  0  0  0  0
    3.8525    1.4358   -2.5389 H   0  0  0  0  0
    4.8116    1.5594   -4.8098 H   0  0  0  0  0
    3.1641   -2.3168   -5.7579 H   0  0  0  0  0
    5.4649   -1.0382   -8.3295 H   0  0  0  0  0
    3.9595   -1.7776   -7.7813 H   0  0  0  0  0
    5.5048   -2.0722   -6.8940 H   0  0  0  0  0
   -0.2176   -2.8479   -1.3614 H   0  0  0  0  0
    0.7037   -2.3675    0.0471 H   0  0  0  0  0
    2.1851   -4.3461   -0.1692 H   0  0  0  0  0
    1.3412   -4.8120   -1.6469 H   0  0  0  0  0
    0.7359   -6.9388   -0.8299 H   0  0  0  0  0
   -0.1310   -7.1042    0.6870 H   0  0  0  0  0
    1.5795   -6.6210    0.7030 H   0  0  0  0  0
   -0.4989   -3.5894    1.3887 H   0  0  0  0  0
    0.9260   -4.4702    1.9926 H   0  0  0  0  0
   -0.6872   -5.2127    1.9995 H   0  0  0  0  0
   -1.8465   -0.0932    1.3079 H   0  0  0  0  0
   -2.1354    2.3932    1.0501 H   0  0  0  0  0
    0.5887    4.1849   -1.5809 H   0  0  0  0  0
    2.3083    4.5757   -1.6237 H   0  0  0  0  0
    1.4446    4.7258   -0.0851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090186

>  <PubChem CID>
46884733

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
2-[6-methoxy-3-[(1R)-1-(3-methoxypyrazin-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=C(CC2=C1C=CC(=C2)OC)CCN(C)C)C3=NC=CN=C3OC

>  <Isomeric SMILES>
C[C@H](C1=C(CC2=C1C=CC(=C2)OC)CCN(C)C)C3=NC=CN=C3OC

>  <InChI Std. ID>
InChI=1S/C21H27N3O2/c1-14(20-21(26-5)23-10-9-22-20)19-15(8-11-24(2)3)12-16-13-17(25-4)6-7-18(16)19/h6-7,9-10,13-14H,8,11-12H2,1-5H3/t14-/m1/s1

>  <InChI Key>
AIGMIQVSRPRWAQ-CQSZACIVSA-N

