
 CHEMBL420876

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.7898   -0.8008    2.5393 C   0  0  0  0  0
    1.6015   -1.0456    3.4697 C   0  0  0  0  0
    0.3815   -1.1006    2.5444 C   0  0  0  0  0
   -0.2852    0.2748    2.3714 C   0  0  0  0  0
    0.1613    0.9039    1.0374 C   0  0  0  0  0
    1.6965    0.8463    0.9495 C   0  0  0  0  0
    2.1613   -0.6107    1.1580 C   0  0  0  0  0
    1.0042   -1.5216    1.2777 N   0  0  0  0  0
    0.0711   -1.4502    0.1155 C   0  0  0  0  0
   -0.4243    0.0443   -0.1240 C   0  0  0  0  0
   -0.1556    0.6527   -1.4451 N   0  0  0  0  0
   -0.8321    1.9515   -1.6026 C   0  0  0  0  0
   -0.6786    2.5616   -2.9790 C   0  0  0  0  0
   -1.7159    3.3546   -3.4983 C   0  0  0  0  0
   -1.5681    4.0178   -4.7179 C   0  0  0  0  0
   -0.3787    3.9019   -5.4325 C   0  0  0  0  0
    0.6626    3.1257   -4.9267 C   0  0  0  0  0
    0.5174    2.4661   -3.7038 C   0  0  0  0  0
    0.6287   -2.2626   -1.1239 C   0  0  0  0  0
    1.2278   -3.6454   -0.7788 C   0  0  0  0  0
    0.7544   -4.4351    0.2839 C   0  0  0  0  0
    1.3220   -5.6795    0.5682 C   0  0  0  0  0
    2.3580   -6.1692   -0.2208 C   0  0  0  0  0
    2.8246   -5.4159   -1.2951 C   0  0  0  0  0
    2.2649   -4.1656   -1.5729 C   0  0  0  0  0
   -0.3936   -2.4383   -2.2535 C   0  0  0  0  0
   -1.6384   -3.0489   -2.0355 C   0  0  0  0  0
   -2.5414   -3.2216   -3.0865 C   0  0  0  0  0
   -2.2132   -2.7882   -4.3694 C   0  0  0  0  0
   -0.9778   -2.1924   -4.6058 C   0  0  0  0  0
   -0.0699   -2.0270   -3.5593 C   0  0  0  0  0
    3.3953    0.0518    2.8623 H   0  0  0  0  0
    3.4395   -1.6854    2.5425 H   0  0  0  0  0
    1.5221   -0.2699    4.2378 H   0  0  0  0  0
    1.7377   -2.0054    3.9831 H   0  0  0  0  0
   -0.3432   -1.8330    2.9168 H   0  0  0  0  0
   -1.3761    0.1578    2.3661 H   0  0  0  0  0
   -0.0434    0.9463    3.2031 H   0  0  0  0  0
   -0.1921    1.9378    1.0089 H   0  0  0  0  0
    2.0345    1.2024   -0.0307 H   0  0  0  0  0
    2.1357    1.5216    1.6932 H   0  0  0  0  0
    2.8644   -0.9140    0.3752 H   0  0  0  0  0
   -0.8298   -1.9926    0.4374 H   0  0  0  0  0
   -1.5170    0.0162   -0.0026 H   0  0  0  0  0
   -0.5440    0.0462   -2.1686 H   0  0  0  0  0
   -0.4317    2.6915   -0.9030 H   0  0  0  0  0
   -1.9014    1.8233   -1.3927 H   0  0  0  0  0
   -2.6444    3.4759   -2.9440 H   0  0  0  0  0
   -2.3764    4.6343   -5.1028 H   0  0  0  0  0
   -0.2589    4.4250   -6.3775 H   0  0  0  0  0
    1.5960    3.0449   -5.4772 H   0  0  0  0  0
    1.3499    1.8878   -3.3087 H   0  0  0  0  0
    1.4659   -1.6639   -1.5126 H   0  0  0  0  0
   -0.0505   -4.0832    0.9229 H   0  0  0  0  0
    0.9557   -6.2601    1.4106 H   0  0  0  0  0
    2.7990   -7.1372   -0.0005 H   0  0  0  0  0
    3.6266   -5.8012   -1.9182 H   0  0  0  0  0
    2.6425   -3.5971   -2.4192 H   0  0  0  0  0
   -1.9073   -3.4216   -1.0503 H   0  0  0  0  0
   -3.4966   -3.7074   -2.9056 H   0  0  0  0  0
   -2.9155   -2.9280   -5.1869 H   0  0  0  0  0
   -0.7157   -1.8610   -5.6078 H   0  0  0  0  0
    0.8942   -1.5667   -3.7665 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420876

>  <PubChem CID>
15639109

>  <Formula>
C29H32N2

>  <Molecular Weight>
408.589000

>  <IUPAC Name>


>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2CC3CC1N2C(C3NCC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CC2CC3CC1N2[C@H]([C@H]3NCC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H32N2/c1-4-10-21(11-5-1)20-30-28-24-18-25-16-17-26(19-24)31(25)29(28)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-30H,16-20H2/t24?,25?,26?,28-,29-/m0/s1

>  <InChI Key>
AIGRKPPMDORFBF-IRYDGCRRSA-N

