
 CHEMBL334511

 71 75  0  0  0  0  0  0  0  0999 V2000
    3.6057    0.5744    4.5285 C   0  0  0  0  0
    4.3096    0.3471    3.1966 C   0  0  0  0  0
    3.6599    1.1761    2.0714 C   0  0  0  0  0
    4.2417    1.0585    0.5827 C   0  0  0  0  0
    5.5930    1.6335    0.6311 C   0  0  0  0  0
    5.8927    2.9607    0.4213 C   0  0  0  0  0
    4.7926    3.9115   -0.0032 C   0  0  0  0  0
    3.3111    3.3214   -0.1308 C   0  0  0  0  0
    3.3819    1.7718   -0.5023 C   0  0  0  0  0
    2.1178    0.9182   -0.5891 C   0  0  0  0  0
    2.0702   -0.3830   -0.2167 C   0  0  0  0  0
    3.2914   -1.1190    0.3213 C   0  0  0  0  0
    3.1593   -2.2455    0.7902 O   0  0  0  0  0
    4.6473   -0.3819    0.1838 C   0  0  0  0  0
    5.8588   -0.6190    0.9476 O   0  0  0  0  0
    6.5023    0.6181    0.9022 C   0  0  0  0  0
    7.8320    0.9297    1.0616 C   0  0  0  0  0
    8.1919    2.2799    0.8662 C   0  0  0  0  0
    7.2399    3.2838    0.5428 C   0  0  0  0  0
    8.8580    0.0787    1.3467 O   0  0  0  0  0
    8.4869   -1.1735    1.9261 C   0  0  0  0  0
    9.7063   -1.9329    2.2417 C   0  0  0  0  0
   10.6922   -2.5812    2.4736 C   0  0  0  0  0
    5.0800   -0.7567   -1.2654 C   0  0  0  0  0
    4.0457    1.6343   -1.7793 O   0  0  0  0  0
    3.4804    2.2312   -2.9410 C   0  0  0  0  0
    4.4246    1.9111   -4.1006 C   0  0  0  0  0
    4.0042    2.5477   -5.4260 C   0  0  0  0  0
    3.9349    4.0548   -5.3736 C   0  0  0  0  0
    5.0835    4.8170   -5.1174 C   0  0  0  0  0
    5.0056    6.2075   -5.0289 C   0  0  0  0  0
    3.7820    6.8504   -5.2037 C   0  0  0  0  0
    2.6365    6.1041   -5.4732 C   0  0  0  0  0
    2.7119    4.7132   -5.5599 C   0  0  0  0  0
    2.3916    3.6155    0.9955 N   0  0  0  0  0
    2.2424    5.0320    1.2963 C   0  0  0  0  0
    4.1208    0.0271    5.3245 H   0  0  0  0  0
    2.5700    0.2237    4.4887 H   0  0  0  0  0
    3.6022    1.6360    4.7962 H   0  0  0  0  0
    4.2775   -0.7221    2.9692 H   0  0  0  0  0
    5.3572    0.6362    3.3280 H   0  0  0  0  0
    3.7451    2.2161    2.4062 H   0  0  0  0  0
    2.5894    0.9408    2.0736 H   0  0  0  0  0
    4.8148    4.7834    0.6562 H   0  0  0  0  0
    5.0680    4.2795   -1.0014 H   0  0  0  0  0
    2.8546    3.8534   -0.9722 H   0  0  0  0  0
    1.2249    1.3888   -0.9896 H   0  0  0  0  0
    1.1627   -0.9735   -0.2759 H   0  0  0  0  0
    9.2396    2.5616    0.9573 H   0  0  0  0  0
    7.5794    4.3040    0.3810 H   0  0  0  0  0
    7.9034   -1.7691    1.2170 H   0  0  0  0  0
    7.9118   -1.0060    2.8451 H   0  0  0  0  0
   11.5615   -3.1650    2.6620 H   0  0  0  0  0
    5.8778   -0.1109   -1.6487 H   0  0  0  0  0
    4.2579   -0.7656   -1.9886 H   0  0  0  0  0
    5.4962   -1.7731   -1.2661 H   0  0  0  0  0
    3.4129    3.3124   -2.8170 H   0  0  0  0  0
    2.4843    1.8238   -3.1383 H   0  0  0  0  0
    4.4793    0.8221   -4.2259 H   0  0  0  0  0
    5.4426    2.2209   -3.8307 H   0  0  0  0  0
    3.0358    2.1342   -5.7335 H   0  0  0  0  0
    4.7186    2.2623   -6.2086 H   0  0  0  0  0
    6.0476    4.3316   -4.9793 H   0  0  0  0  0
    5.9010    6.7890   -4.8246 H   0  0  0  0  0
    3.7223    7.9334   -5.1357 H   0  0  0  0  0
    1.6833    6.6059   -5.6175 H   0  0  0  0  0
    1.8073    4.1474   -5.7704 H   0  0  0  0  0
    1.4709    3.2283    0.7873 H   0  0  0  0  0
    1.4185    5.1610    2.0061 H   0  0  0  0  0
    2.0071    5.6191    0.4035 H   0  0  0  0  0
    3.1335    5.4393    1.7807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  9  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 46  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  3  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334511

>  <PubChem CID>
44355310

>  <Formula>
C31H35NO4

>  <Molecular Weight>
485.624000

>  <IUPAC Name>


>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC12C3=C4CC(C1(C=CC(=O)C2(OC3=C(C=C4)OCC#C)C)OCCCC5=CC=CC=C5)NC

>  <Isomeric SMILES>
CCC[C@@]12C3=C4CC([C@@]1(C=CC(=O)[C@@]2(OC3=C(C=C4)OCC#C)C)OCCCC5=CC=CC=C5)NC

>  <InChI Std. ID>
InChI=1S/C31H35NO4/c1-5-17-30-27-23-14-15-24(34-19-6-2)28(27)36-29(30,3)26(33)16-18-31(30,25(21-23)32-4)35-20-10-13-22-11-8-7-9-12-22/h2,7-9,11-12,14-16,18,25,32H,5,10,13,17,19-21H2,1,3-4H3/t25?,29-,30-,31+/m0/s1

>  <InChI Key>
DVRSAVHYANYYAI-XJHIRHBFSA-N

