
 CHEMBL102013

113117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL102013

>  <PubChem CID>
44332611

>  <Formula>
C42H63N5O3

>  <Molecular Weight>
685.998000

>  <IUPAC Name>


>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(=NCCCCCCNC(=O)C(CC(C)C)NC(=O)C1(CC1CN2CCC3(C(C2CC4=C3C=C(C=C4)O)C)C)C5=CC=CC=C5)N

>  <Isomeric SMILES>
CCCCC(=NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@@]1(CC1CN2CC[C@@]3(C(C2CC4=C3C=C(C=C4)O)C)C)C5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C42H63N5O3/c1-6-7-17-38(43)44-21-13-8-9-14-22-45-39(49)36(24-29(2)3)46-40(50)42(32-15-11-10-12-16-32)27-33(42)28-47-23-20-41(5)30(4)37(47)25-31-18-19-34(48)26-35(31)41/h10-12,15-16,18-19,26,29-30,33,36-37,48H,6-9,13-14,17,20-25,27-28H2,1-5H3,(H2,43,44)(H,45,49)(H,46,50)/t30?,33?,36?,37?,41-,42+/m1/s1

>  <InChI Key>
AJIUFNKLTBLQHQ-SWSYLUTGSA-N

