
 Fasitibant

100104  0  0  0  0  0  0  0  0999 V2000
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 51100  1  0  0  0
M  CHG  1  45   1
M  END

>  <Chemical Name>
Fasitibant

>  <PubChem CID>
11498853

>  <Formula>
C36H49Cl2N6O6S+

>  <Molecular Weight>
764.784000

>  <IUPAC Name>
[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)C(CCC[N+](C)(C)C)N)Cl)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CCC[N+](C)(C)C)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1

>  <InChI Key>
FQVSDHOWSLEEKJ-LJAQVGFWSA-N

