
 CHEMBL331611

 58 63  0  0  0  0  0  0  0  0999 V2000
    5.2665    0.1740    0.7982 C   0  0  0  0  0
    5.9177    1.5646    0.7823 C   0  0  0  0  0
    4.8043    2.5057    0.3077 C   0  0  0  0  0
    4.7184    2.4826   -1.2009 C   0  0  0  0  0
    4.1727    1.3950   -1.8552 C   0  0  0  0  0
    3.5725    0.2282   -1.1396 C   0  0  0  0  0
    3.7951    0.4098    0.4076 C   0  0  0  0  0
    3.5601    1.8376    0.7844 N   0  0  0  0  0
    3.2856    1.9929    2.2171 C   0  0  0  0  0
    2.9715    3.4312    2.6644 C   0  0  0  0  0
    1.8268    4.1215    1.8837 C   0  0  0  0  0
    0.5002    3.3667    1.9459 C   0  0  0  0  0
   -0.1278    2.9798    0.7495 C   0  0  0  0  0
   -1.3294    2.2683    0.7676 C   0  0  0  0  0
   -1.9259    1.9364    1.9803 C   0  0  0  0  0
   -1.3190    2.3122    3.1763 C   0  0  0  0  0
   -0.1136    3.0181    3.1590 C   0  0  0  0  0
    1.6928    5.5951    2.2836 C   0  0  0  0  0
    1.5116    5.9990    3.6170 C   0  0  0  0  0
    1.3987    7.3506    3.9510 C   0  0  0  0  0
    1.4756    8.3234    2.9589 C   0  0  0  0  0
    1.6596    7.9441    1.6315 C   0  0  0  0  0
    1.7623    6.5917    1.2952 C   0  0  0  0  0
    4.2245    1.6139   -3.1977 N   0  0  0  0  0
    4.8008    2.8469   -3.4356 C   0  0  0  0  0
    5.0525    3.5000   -4.6487 C   0  0  0  0  0
    5.6446    4.7653   -4.5941 C   0  0  0  0  0
    5.9746    5.3523   -3.3746 C   0  0  0  0  0
    5.7203    4.6878   -2.1691 C   0  0  0  0  0
    5.1205    3.4138   -2.1950 C   0  0  0  0  0
    5.3335   -0.2461    1.8089 H   0  0  0  0  0
    5.7775   -0.5169    0.1198 H   0  0  0  0  0
    6.8009    1.5817    0.1342 H   0  0  0  0  0
    6.2431    1.8277    1.7958 H   0  0  0  0  0
    4.9256    3.5326    0.6623 H   0  0  0  0  0
    2.4964    0.2008   -1.3475 H   0  0  0  0  0
    4.0150   -0.7119   -1.4856 H   0  0  0  0  0
    3.1290   -0.2857    0.9314 H   0  0  0  0  0
    4.1123    1.6214    2.8341 H   0  0  0  0  0
    2.4216    1.3664    2.4718 H   0  0  0  0  0
    3.8809    4.0409    2.5830 H   0  0  0  0  0
    2.7404    3.3977    3.7366 H   0  0  0  0  0
    2.1467    4.1233    0.8320 H   0  0  0  0  0
    0.3278    3.2195   -0.2094 H   0  0  0  0  0
   -1.7961    1.9725   -0.1682 H   0  0  0  0  0
   -2.8616    1.3847    1.9952 H   0  0  0  0  0
   -1.7825    2.0551    4.1245 H   0  0  0  0  0
    0.3387    3.2869    4.1086 H   0  0  0  0  0
    1.4541    5.2669    4.4168 H   0  0  0  0  0
    1.2499    7.6416    4.9877 H   0  0  0  0  0
    1.3905    9.3746    3.2196 H   0  0  0  0  0
    1.7218    8.7017    0.8547 H   0  0  0  0  0
    1.9034    6.3202    0.2508 H   0  0  0  0  0
    3.8787    0.9926   -3.9145 H   0  0  0  0  0
    4.7951    3.0475   -5.6004 H   0  0  0  0  0
    5.8479    5.2997   -5.5193 H   0  0  0  0  0
    6.4315    6.3386   -3.3563 H   0  0  0  0  0
    5.9768    5.1566   -1.2243 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
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 16 47  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331611

>  <PubChem CID>
15149408

>  <Formula>
C28H28N2

>  <Molecular Weight>
392.546000

>  <IUPAC Name>


>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CC2C3=C(CC1N2CCC(C4=CC=CC=C4)C5=CC=CC=C5)NC6=CC=CC=C63

>  <Isomeric SMILES>
C1CC2C3=C(CC1N2CCC(C4=CC=CC=C4)C5=CC=CC=C5)NC6=CC=CC=C63

>  <InChI Std. ID>
InChI=1S/C28H28N2/c1-3-9-20(10-4-1)23(21-11-5-2-6-12-21)17-18-30-22-15-16-27(30)28-24-13-7-8-14-25(24)29-26(28)19-22/h1-14,22-23,27,29H,15-19H2

>  <InChI Key>
ACYKYSGVGZMUIN-UHFFFAOYSA-N

