
 CHEMBL487476

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.1118    1.9579    1.0135 C   0  0  0  0  0
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   -8.0880   -2.3069   -2.0608 Cl  0  0  0  0  0
    1.1211    3.0443    1.1579 H   0  0  0  0  0
    2.1474    1.6134    1.1288 H   0  0  0  0  0
    1.2603    2.0958   -1.1362 H   0  0  0  0  0
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    0.2886   -6.4427    1.8788 H   0  0  0  0  0
    0.1994   -9.4635    5.1306 H   0  0  0  0  0
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  1  2  1  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
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  7  8  2  0  0  0
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 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487476

>  <PubChem CID>
10032265

>  <Formula>
C30H29Cl2N3O5

>  <Molecular Weight>
582.478000

>  <IUPAC Name>
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCC(C(=O)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)NC[C@H](C(=O)O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C30H29Cl2N3O5/c31-23-14-24(32)16-25(15-23)34-30(40)35(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1

>  <InChI Key>
XNSJRSAITGCUKS-HHHXNRCGSA-N

