
 CHEMBL3120631

 90 95  0  0  0  0  0  0  0  0999 V2000
    4.4614   -1.3613    4.5672 C   0  0  0  0  0
    5.6241   -1.3559    3.6105 C   0  0  0  0  0
    5.5166   -1.3045    2.2705 C   0  0  0  0  0
    4.2566   -1.3447    1.4483 C   0  0  0  0  0
    3.7387    0.0574    1.0794 C   0  0  0  0  0
    2.5938    0.0890    0.0046 C   0  0  0  0  0
    2.0898    1.5628   -0.2858 C   0  0  0  0  0
    1.6602    2.3469    0.9643 C   0  0  0  0  0
    1.0051    3.6607    0.5548 C   0  0  0  0  0
    1.9646    4.6350   -0.1499 C   0  0  0  0  0
    2.5276    5.6756    0.8992 C   0  0  0  0  0
    3.8322    5.0833    1.2468 C   0  0  0  0  0
    4.2114    4.1133    0.3535 C   0  0  0  0  0
    3.2562    3.9205   -0.8061 C   0  0  0  0  0
    2.9569    2.4261   -1.2994 C   0  0  0  0  0
    4.2693    1.7065   -1.7102 C   0  0  0  0  0
    4.2439    0.1936   -1.9364 C   0  0  0  0  0
    3.0450   -0.5583   -1.3537 C   0  0  0  0  0
    1.9191   -0.6553   -2.2485 O   0  0  0  0  0
    2.1518   -1.1762   -3.5635 C   0  0  0  0  0
    2.6080   -2.6504   -3.6366 C   0  0  0  0  0
    1.5001   -3.5360   -3.0643 C   0  0  0  0  0
    0.2113   -3.3214   -3.8631 C   0  0  0  0  0
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    2.0982    2.5470   -2.6079 C   0  0  0  0  0
    3.7818    4.8369   -1.9509 C   0  0  0  0  0
    5.4709    3.7162    0.6735 N   0  0  0  0  0
    5.8782    4.3867    1.8179 C   0  0  0  0  0
    7.0839    4.3008    2.5248 C   0  0  0  0  0
    7.2474    5.1392    3.6331 C   0  0  0  0  0
    6.2468    6.0303    4.0158 C   0  0  0  0  0
    5.0454    6.1073    3.3013 C   0  0  0  0  0
    4.8538    5.2673    2.1902 C   0  0  0  0  0
    1.4010   -0.7423    0.5604 C   0  0  0  0  0
    6.9762   -1.4078    4.2747 C   0  0  0  0  0
    4.5571   -0.5309    5.2730 H   0  0  0  0  0
    4.4430   -2.2972    5.1332 H   0  0  0  0  0
    3.4953   -1.2497    4.0691 H   0  0  0  0  0
    6.4326   -1.2782    1.6782 H   0  0  0  0  0
    3.4801   -1.9145    1.9689 H   0  0  0  0  0
    4.4967   -1.9226    0.5512 H   0  0  0  0  0
    4.5823    0.6760    0.7628 H   0  0  0  0  0
    3.3757    0.5187    2.0071 H   0  0  0  0  0
    1.1298    1.4004   -0.8027 H   0  0  0  0  0
    2.4954    2.5249    1.6454 H   0  0  0  0  0
    0.9218    1.7713    1.5335 H   0  0  0  0  0
    0.5415    4.1279    1.4312 H   0  0  0  0  0
    0.1723    3.4391   -0.1263 H   0  0  0  0  0
    1.3877    5.1819   -0.9065 H   0  0  0  0  0
    1.8782    5.8135    1.7665 H   0  0  0  0  0
    2.6762    6.6483    0.4142 H   0  0  0  0  0
    4.6940    2.1725   -2.6079 H   0  0  0  0  0
    5.0270    1.8659   -0.9478 H   0  0  0  0  0
    4.3960    0.0025   -2.9989 H   0  0  0  0  0
    5.1506   -0.2138   -1.4672 H   0  0  0  0  0
    3.3408   -1.5880   -1.1448 H   0  0  0  0  0
    2.8896   -0.5512   -4.0673 H   0  0  0  0  0
    2.7712   -2.9077   -4.6917 H   0  0  0  0  0
    1.3338   -3.3233   -2.0014 H   0  0  0  0  0
   -0.6120   -3.8923   -3.4179 H   0  0  0  0  0
   -0.4552   -1.4679   -2.9440 H   0  0  0  0  0
   -2.1612   -2.1706   -4.7104 H   0  0  0  0  0
   -0.9567   -1.7795   -5.9652 H   0  0  0  0  0
   -0.8064    0.3012   -4.9595 H   0  0  0  0  0
    0.8089   -4.7481   -5.0335 H   0  0  0  0  0
    2.5449   -5.0667   -2.4654 H   0  0  0  0  0
    4.2037   -3.7289   -3.3753 H   0  0  0  0  0
    1.7158    1.5870   -2.9518 H   0  0  0  0  0
    2.6773    2.9512   -3.4448 H   0  0  0  0  0
    1.2283    3.1940   -2.4553 H   0  0  0  0  0
    4.0532    5.8362   -1.5874 H   0  0  0  0  0
    3.0281    4.9941   -2.7291 H   0  0  0  0  0
    4.6814    4.4226   -2.4166 H   0  0  0  0  0
    6.0630    3.0820    0.1616 H   0  0  0  0  0
    7.8705    3.6167    2.2239 H   0  0  0  0  0
    8.1738    5.0983    4.2006 H   0  0  0  0  0
    6.3996    6.6783    4.8750 H   0  0  0  0  0
    4.2728    6.8094    3.5998 H   0  0  0  0  0
    0.4948   -0.6100   -0.0420 H   0  0  0  0  0
    1.1568   -0.4579    1.5903 H   0  0  0  0  0
    1.6272   -1.8132    0.5639 H   0  0  0  0  0
    7.1267   -0.5243    4.9034 H   0  0  0  0  0
    7.7934   -1.4462    3.5481 H   0  0  0  0  0
    7.0530   -2.3004    4.9029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 41  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3120631

>  <PubChem CID>
76317959

>  <Formula>
C34H49NO6

>  <Molecular Weight>
567.767000

>  <IUPAC Name>


>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=CCCC1(C2CCC3CC4=C(C3(C2(CCC1OC5C(C(C(C(O5)CO)O)O)O)C)C)NC6=CC=CC=C46)C)C

>  <Isomeric SMILES>
CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)NC6=CC=CC=C46)C)C

>  <InChI Std. ID>
InChI=1S/C34H49NO6/c1-19(2)9-8-15-32(3)25-13-12-20-17-22-21-10-6-7-11-23(21)35-30(22)34(20,5)33(25,4)16-14-26(32)41-31-29(39)28(38)27(37)24(18-36)40-31/h6-7,9-11,20,24-29,31,35-39H,8,12-18H2,1-5H3/t20-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34+/m0/s1

>  <InChI Key>
RLMHLVYKLURACD-CHRYWTOVSA-N

