
 CHEMBL60714

 64 71  0  0  0  0  0  0  0  0999 V2000
    0.4737   -1.1592    1.4145 C   0  0  0  0  0
    1.7921   -0.8172    0.8134 C   0  0  0  0  0
    2.2501    0.3131    0.1387 C   0  0  0  0  0
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    6.2207   -1.0785   -0.6907 C   0  0  0  0  0
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    7.7683    0.9474   -0.1866 C   0  0  0  0  0
    7.7905    1.2991   -1.6046 N   0  0  0  0  0
    6.8219    0.5560   -2.4393 C   0  0  0  0  0
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    4.6146    0.8986   -0.9693 C   0  0  0  0  0
    4.7796   -0.6739   -2.7325 O   0  0  0  0  0
    7.6488   -0.5828   -3.2051 C   0  0  0  0  0
    7.4111   -2.0039   -2.7290 C   0  0  0  0  0
    6.6862   -2.1867   -1.5614 C   0  0  0  0  0
    6.0558   -3.3686   -1.2528 C   0  0  0  0  0
    6.2985   -4.4919   -2.0096 C   0  0  0  0  0
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    7.6932   -3.1440   -3.4849 C   0  0  0  0  0
    5.6854   -5.6767   -1.7370 O   0  0  0  0  0
    5.0905   -3.2389   -0.2835 O   0  0  0  0  0
    7.7476    2.7566   -1.7681 C   0  0  0  0  0
    8.0160    3.1804   -3.1826 C   0  0  0  0  0
    6.9032    3.7490   -4.0310 C   0  0  0  0  0
    8.0020    4.6467   -3.5431 C   0  0  0  0  0
    1.4388    1.4949   -0.1503 C   0  0  0  0  0
    0.1226    1.3857   -0.6158 C   0  0  0  0  0
   -0.6396    2.5266   -0.8869 C   0  0  0  0  0
   -0.0840    3.7927   -0.7188 C   0  0  0  0  0
    1.2296    3.9192   -0.2758 C   0  0  0  0  0
    1.9829    2.7782    0.0147 C   0  0  0  0  0
    0.5502   -2.0303    2.0763 H   0  0  0  0  0
   -0.2533   -1.4042    0.6349 H   0  0  0  0  0
    0.0882   -0.3248    2.0101 H   0  0  0  0  0
    2.7729   -2.6397    1.3073 H   0  0  0  0  0
    5.6548   -1.9925    1.2397 H   0  0  0  0  0
    7.2146   -0.5591    1.1969 H   0  0  0  0  0
    8.3178   -1.1199   -0.0331 H   0  0  0  0  0
    7.0753    1.5885    0.3693 H   0  0  0  0  0
    8.7574    1.1566    0.2407 H   0  0  0  0  0
    6.4276    1.1993   -3.2346 H   0  0  0  0  0
    5.1097    1.5840   -0.2796 H   0  0  0  0  0
    4.0783    1.5008   -1.7120 H   0  0  0  0  0
    4.1095   -1.2351   -2.3014 H   0  0  0  0  0
    7.3497   -0.5348   -4.2613 H   0  0  0  0  0
    8.7255   -0.3722   -3.1791 H   0  0  0  0  0
    7.3479   -5.2711   -3.7192 H   0  0  0  0  0
    8.2631   -3.0653   -4.4073 H   0  0  0  0  0
    5.0881   -5.4980   -0.9872 H   0  0  0  0  0
    8.5358    3.2049   -1.1481 H   0  0  0  0  0
    6.7910    3.1617   -1.4134 H   0  0  0  0  0
    8.7805    2.5777   -3.6597 H   0  0  0  0  0
    5.9177    3.8674   -3.5907 H   0  0  0  0  0
    6.8834    3.4830   -5.0829 H   0  0  0  0  0
    8.7263    4.9958   -4.2697 H   0  0  0  0  0
    7.7648    5.3696   -2.7713 H   0  0  0  0  0
   -0.3233    0.4117   -0.7888 H   0  0  0  0  0
   -1.6629    2.4229   -1.2359 H   0  0  0  0  0
   -0.6736    4.6787   -0.9383 H   0  0  0  0  0
    1.6690    4.9039   -0.1532 H   0  0  0  0  0
    3.0012    2.9021    0.3765 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 21 22  2  0  0  0
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 26 28  1  0  0  0
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 27 28  1  0  0  0
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 28 58  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60714

>  <PubChem CID>
44302619

>  <Formula>
C29H30N2O3

>  <Molecular Weight>
454.570000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1)C3C45CCN(C(C4(C2)O)CC6=C5C(=C(C=C6)O)O3)CC7CC7)C8=CC=CC=C8

>  <Isomeric SMILES>
CC1=C(C2=C(N1)[C@H]3C45CCN(C([C@@]4(C2)O)CC6=C5C(=C(C=C6)O)O3)CC7CC7)C8=CC=CC=C8

>  <InChI Std. ID>
InChI=1S/C29H30N2O3/c1-16-23(18-5-3-2-4-6-18)20-14-29(33)22-13-19-9-10-21(32)26-24(19)28(29,27(34-26)25(20)30-16)11-12-31(22)15-17-7-8-17/h2-6,9-10,17,22,27,30,32-33H,7-8,11-15H2,1H3/t22?,27-,28?,29+/m0/s1

>  <InChI Key>
AMYXFPWDUQANPV-QMIJBIIGSA-N

