
 CHEMBL232154

 81 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL232154

>  <PubChem CID>
11204067

>  <Formula>
C29H40ClN7O4

>  <Molecular Weight>
586.134000

>  <IUPAC Name>
2-[[(7S,10R,13R)-13-[(4-chlorophenyl)methyl]-6,9,12-trioxo-10-propan-2-yl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-7-yl]methyl]guanidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1)CC3=CC=C(C=C3)Cl)CN=C(N)N

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N1)CC3=CC=C(C=C3)Cl)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C29H40ClN7O4/c1-18(2)25-28(40)36-23(17-35-29(31)32)26(38)34-13-5-7-20-6-3-4-8-24(20)41-15-14-33-22(27(39)37-25)16-19-9-11-21(30)12-10-19/h3-4,6,8-12,18,22-23,25,33H,5,7,13-17H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,35)/t22-,23+,25-/m1/s1

>  <InChI Key>
ABVYORDZFPNGAL-GIFXNVAJSA-N

