
 CHEMBL386446

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.3587    1.7560    0.8607 C   0  0  0  0  0
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  1  6  1  0  0  0
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  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL386446

>  <PubChem CID>
10257357

>  <Formula>
C30H29Cl2N3O4

>  <Molecular Weight>
566.479000

>  <IUPAC Name>
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C30H29Cl2N3O4/c31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37/h4,6-13,16-18H,1-3,5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37)

>  <InChI Key>
VHURVYZHODPCCB-UHFFFAOYSA-N

