
 CHEMBL3930086

127130  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   8  -1  41  -1  67   2
M  END

>  <Chemical Name>
CHEMBL3930086

>  <PubChem CID>
134137873

>  <Formula>
C56H60CaN2O6S2

>  <Molecular Weight>
961.302000

>  <IUPAC Name>
calcium;(3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC#CC(CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C(C)C.CC#CC(CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C(C)C.[Ca+2]

>  <Isomeric SMILES>
CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C(C)C.CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C(C)C.[Ca+2]

>  <InChI Std. ID>
InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1

>  <InChI Key>
KESURFVSLTYXJD-FKMBXMNYSA-L

