
 CHEMBL316842

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4773    0.4133    0.1936 C   0  0  0  0  0
    1.7714    0.9083    1.4566 C   0  0  0  0  0
    0.3770    0.2791    1.3990 C   0  0  0  0  0
   -0.6636    1.1902    0.7182 C   0  0  0  0  0
   -0.8523    0.7601   -0.7506 C   0  0  0  0  0
    0.5342    0.6318   -1.4050 C   0  0  0  0  0
    1.3933   -0.3471   -0.5749 C   0  0  0  0  0
    0.6292   -0.9085    0.5582 N   0  0  0  0  0
   -0.6409   -1.5816    0.1655 C   0  0  0  0  0
   -1.5229   -0.6460   -0.7748 C   0  0  0  0  0
   -1.7429   -1.1117   -2.1617 N   0  0  0  0  0
   -2.6906   -0.2697   -2.8984 C   0  0  0  0  0
   -2.9535   -0.8042   -4.2868 C   0  0  0  0  0
   -4.0487   -1.6422   -4.5382 C   0  0  0  0  0
   -4.3145   -2.0881   -5.8348 C   0  0  0  0  0
   -3.4844   -1.7098   -6.8891 C   0  0  0  0  0
   -2.3794   -0.8964   -6.6473 C   0  0  0  0  0
   -2.1109   -0.4514   -5.3518 C   0  0  0  0  0
   -0.4654   -3.0874   -0.2919 C   0  0  0  0  0
    0.5735   -3.9297    0.4739 C   0  0  0  0  0
    0.9000   -3.7058    1.8206 C   0  0  0  0  0
    1.8348   -4.5100    2.4789 C   0  0  0  0  0
    2.4427   -5.5683    1.8099 C   0  0  0  0  0
    2.1171   -5.8231    0.4808 C   0  0  0  0  0
    1.1922   -5.0113   -0.1814 C   0  0  0  0  0
   -1.8110   -3.8340   -0.2849 C   0  0  0  0  0
   -2.2779   -4.4686   -1.4475 C   0  0  0  0  0
   -3.5035   -5.1384   -1.4512 C   0  0  0  0  0
   -4.2702   -5.2019   -0.2898 C   0  0  0  0  0
   -3.8075   -4.6064    0.8802 C   0  0  0  0  0
   -2.5850   -3.9337    0.8845 C   0  0  0  0  0
    2.9174    1.2379   -0.3761 H   0  0  0  0  0
    3.2933   -0.2640    0.4753 H   0  0  0  0  0
    1.7443    2.0013    1.5070 H   0  0  0  0  0
    2.3173    0.5503    2.3381 H   0  0  0  0  0
    0.0432    0.0113    2.4078 H   0  0  0  0  0
   -1.6250    1.1076    1.2404 H   0  0  0  0  0
   -0.3649    2.2435    0.7667 H   0  0  0  0  0
   -1.4592    1.5134   -1.2605 H   0  0  0  0  0
    0.4454    0.2600   -2.4321 H   0  0  0  0  0
    0.9988    1.6223   -1.4790 H   0  0  0  0  0
    1.8381   -1.1205   -1.2097 H   0  0  0  0  0
   -1.2073   -1.6399    1.1060 H   0  0  0  0  0
   -2.5080   -0.5684   -0.2934 H   0  0  0  0  0
   -2.1476   -2.0461   -2.1368 H   0  0  0  0  0
   -2.3126    0.7513   -3.0144 H   0  0  0  0  0
   -3.6419   -0.1946   -2.3565 H   0  0  0  0  0
   -4.7093   -1.9397   -3.7271 H   0  0  0  0  0
   -5.1743   -2.7253   -6.0241 H   0  0  0  0  0
   -3.6976   -2.0501   -7.8991 H   0  0  0  0  0
   -1.7286   -0.6041   -7.4673 H   0  0  0  0  0
   -1.2456    0.1837   -5.1739 H   0  0  0  0  0
   -0.0918   -3.0422   -1.3251 H   0  0  0  0  0
    0.4423   -2.8912    2.3745 H   0  0  0  0  0
    2.0870   -4.3057    3.5159 H   0  0  0  0  0
    3.1663   -6.1943    2.3245 H   0  0  0  0  0
    2.5813   -6.6547   -0.0422 H   0  0  0  0  0
    0.9472   -5.2341   -1.2174 H   0  0  0  0  0
   -1.6898   -4.4421   -2.3628 H   0  0  0  0  0
   -3.8553   -5.6186   -2.3608 H   0  0  0  0  0
   -5.2204   -5.7291   -0.2912 H   0  0  0  0  0
   -4.3912   -4.6753    1.7925 H   0  0  0  0  0
   -2.2335   -3.5036    1.8196 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>
CHEMBL316842

>  <PubChem CID>
44328389

>  <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](C3NCC4=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-OZPDYWEWSA-N

