
 CHEMBL101072

 98102  0  0  0  0  0  0  0  0999 V2000
    3.2286   -0.5153   -3.2786 C   0  0  0  0  0
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   12.7186    1.2899   11.2770 H   0  0  0  0  0
   14.5340   -0.1682   10.5339 H   0  0  0  0  0
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   13.5208   -2.2709   10.9783 H   0  0  0  0  0
   14.0759   -2.1974    9.4468 H   0  0  0  0  0
    5.3621   -3.8338   -2.2052 H   0  0  0  0  0
    5.7529   -2.4402   -3.2025 H   0  0  0  0  0
    4.1397   -3.1691   -3.2916 H   0  0  0  0  0
    3.7287   -4.5833   -0.9363 H   0  0  0  0  0
    0.0338   -3.7990    1.0770 H   0  0  0  0  0
    0.3704   -1.3825    0.7958 H   0  0  0  0  0
    0.9273   -5.8444    0.7218 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL101072

>  <PubChem CID>
44332812

>  <Formula>
C37H54N4O3

>  <Molecular Weight>
602.864000

>  <IUPAC Name>


>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CC4CC4(C5=CC=CC=C5)C(=O)NC(CC(C)C)C(=O)NCCCCCCN)C)C=C(C=C3)O

>  <Isomeric SMILES>
CC1C2CC3=C([C@@]1(CCN2CC4C[C@@]4(C5=CC=CC=C5)C(=O)NC(CC(C)C)C(=O)NCCCCCCN)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C37H54N4O3/c1-25(2)20-32(34(43)39-18-11-6-5-10-17-38)40-35(44)37(28-12-8-7-9-13-28)23-29(37)24-41-19-16-36(4)26(3)33(41)21-27-14-15-30(42)22-31(27)36/h7-9,12-15,22,25-26,29,32-33,42H,5-6,10-11,16-21,23-24,38H2,1-4H3,(H,39,43)(H,40,44)/t26?,29?,32?,33?,36-,37+/m1/s1

>  <InChI Key>
AHZXOZHBNFQCFJ-CYSYYESTSA-N

