
 SCHEMBL18357252

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL18357252

>  <PubChem CID>
124170712

>  <Formula>
C30H29ClFNO4

>  <Molecular Weight>
522.013000

>  <IUPAC Name>
4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)Cl)C2=CC(=CC(=C2)F)C(C=CC3CCC(=O)N3CCCC4=CC=C(C=C4)C(=O)O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)Cl)C2=CC(=CC(=C2)F)C(/C=C/[C@H]3CCC(=O)N3CCCC4=CC=C(C=C4)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C30H29ClFNO4/c1-19-15-24(31)8-11-27(19)22-16-23(18-25(32)17-22)28(34)12-9-26-10-13-29(35)33(26)14-2-3-20-4-6-21(7-5-20)30(36)37/h4-9,11-12,15-18,26,28,34H,2-3,10,13-14H2,1H3,(H,36,37)/b12-9+/t26-,28?/m0/s1

>  <InChI Key>
BBTVQJNBBOHHAH-BUNSPHNPSA-N

