
 CHEMBL1270475

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.1355    3.2391    0.8651 C   0  0  0  0  0
    1.4717    1.9005    1.0135 C   0  0  0  0  0
    2.9792    1.9939    0.9938 C   0  0  0  0  0
    3.7716    1.7618    2.2477 C   0  0  0  0  0
    4.4543    0.4584    2.2287 N   0  0  0  0  0
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    8.6835   -5.0380    5.0475 C   0  0  0  0  0
    9.0371   -6.3302    5.4137 C   0  0  0  0  0
   10.0565   -6.5813    6.3375 C   0  0  0  0  0
   10.7479   -5.5202    6.9107 C   0  0  0  0  0
   10.4172   -4.2138    6.5575 C   0  0  0  0  0
    9.3879   -3.9669    5.6313 C   0  0  0  0  0
    9.0183   -2.6659    5.2709 C   0  0  0  0  0
    7.9693   -2.4541    4.3727 C   0  0  0  0  0
    7.5114   -1.0473    4.0708 C   0  0  0  0  0
    6.2880   -0.9357    3.1224 C   0  0  0  0  0
    5.4301    0.3366    3.3659 C   0  0  0  0  0
    4.8247    0.3271    4.7887 C   0  0  0  0  0
    4.3759   -1.0258    5.2924 C   0  0  0  0  0
    4.6277   -2.2181    4.5779 C   0  0  0  0  0
    4.1678   -3.4337    5.1200 C   0  0  0  0  0
    3.5055   -3.4590    6.3449 C   0  0  0  0  0
    3.2687   -2.2911    7.0496 C   0  0  0  0  0
    3.7044   -1.0772    6.5264 C   0  0  0  0  0
    3.0673   -4.6306    6.8885 O   0  0  0  0  0
    6.8287   -0.8240    1.7800 O   0  0  0  0  0
    2.0893    3.7216   -0.1049 H   0  0  0  0  0
    2.0903    3.9266    1.7021 H   0  0  0  0  0
    0.9784    1.4758    0.1470 H   0  0  0  0  0
    0.9737    1.6857    1.9526 H   0  0  0  0  0
    3.5092    1.6774    0.1020 H   0  0  0  0  0
    3.1240    1.8698    3.1247 H   0  0  0  0  0
    4.5243    2.5582    2.3004 H   0  0  0  0  0
    2.8899   -0.6073    1.2805 H   0  0  0  0  0
    2.8103   -0.6382    3.0312 H   0  0  0  0  0
    4.6678   -2.1388    1.1268 H   0  0  0  0  0
    3.4878   -2.8279    2.2227 H   0  0  0  0  0
    6.6164   -3.3498    1.8749 H   0  0  0  0  0
    5.5790   -4.3309    2.8764 H   0  0  0  0  0
    8.4994   -7.1646    4.9704 H   0  0  0  0  0
   10.3040   -7.6050    6.6057 H   0  0  0  0  0
   11.5397   -5.7082    7.6310 H   0  0  0  0  0
   10.9595   -3.3882    7.0120 H   0  0  0  0  0
    9.5307   -1.8130    5.7098 H   0  0  0  0  0
    7.2938   -0.5839    5.0383 H   0  0  0  0  0
    8.3590   -0.4998    3.6379 H   0  0  0  0  0
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    5.5831    0.7027    5.4882 H   0  0  0  0  0
    3.9893    1.0304    4.8634 H   0  0  0  0  0
    4.3207   -4.3685    4.5904 H   0  0  0  0  0
    2.7491   -2.3256    8.0024 H   0  0  0  0  0
    3.5148   -0.1645    7.0872 H   0  0  0  0  0
    3.4069   -5.3639    6.3486 H   0  0  0  0  0
    6.1486   -0.3319    1.2720 H   0  0  0  0  0
  1  3  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  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  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 19  1  0  0  0
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 11 12  1  0  0  0
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 12 13  2  0  0  0
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 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270475

>  <PubChem CID>
52942140

>  <Formula>
C27H28N2O2

>  <Molecular Weight>
412.533000

>  <IUPAC Name>


>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC34CC5=NC6=CC=CC=C6C=C5CC3(C2CC7=C4C=C(C=C7)O)O

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34CC5=NC6=CC=CC=C6C=C5C[C@]3([C@H]2CC7=C4C=C(C=C7)O)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O2/c30-21-8-7-18-12-25-27(31)14-20-11-19-3-1-2-4-23(19)28-24(20)15-26(27,22(18)13-21)9-10-29(25)16-17-5-6-17/h1-4,7-8,11,13,17,25,30-31H,5-6,9-10,12,14-16H2/t25-,26-,27-/m1/s1

>  <InChI Key>
AJBWZNMIEOMJCC-ZONZVBGPSA-N

