
 SR 142948A

103107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SR 142948A

>  <PubChem CID>
9940110

>  <Formula>
C39H52ClN5O6

>  <Molecular Weight>
722.324000

>  <IUPAC Name>
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC.Cl

>  <Isomeric SMILES>
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC.Cl

>  <InChI Std. ID>
InChI=1S/C39H51N5O6.ClH/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24;/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48);1H

>  <InChI Key>
CUYNEHGBVHUQQW-UHFFFAOYSA-N

