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M  END

>  <Chemical Name>
MLS001072616

>  <PubChem CID>
24793406

>  <Formula>
C24H25N3O3

>  <Molecular Weight>
403.482000

>  <IUPAC Name>
methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC=C(C=C4)C(=O)OC)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC=C(C=C4)C(=O)OC)C

>  <InChI Std. ID>
InChI=1S/C24H25N3O3/c1-15-7-12-19(13-16(15)2)27-22-6-4-5-21(20(22)14-25-27)26-23(28)17-8-10-18(11-9-17)24(29)30-3/h7-14,21H,4-6H2,1-3H3,(H,26,28)

>  <InChI Key>
AAFPEBOTHTYVHR-UHFFFAOYSA-N

