
 CHEMBL408014

104103  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  25  -1  29  -1  33  -1  60  -1  64  -1  68  -1  71   1  72   1
M  CHG  4  73   1  74   1  75   1  76   1
M  END

>  <Chemical Name>
CHEMBL408014

>  <PubChem CID>
13660943

>  <Formula>
C39H28N4Na6O21S6

>  <Molecular Weight>
1218.959000

>  <IUPAC Name>
hexasodium;8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C39H34N4O21S6.6Na/c1-3-19-5-7-21(37(44)40-27-9-11-31(67(53,54)55)25-15-23(65(47,48)49)17-33(35(25)27)69(59,60)61)13-29(19)42-39(46)43-30-14-22(8-6-20(30)4-2)38(45)41-28-10-12-32(68(56,57)58)26-16-24(66(50,51)52)18-34(36(26)28)70(62,63)64;;;;;;/h5-18H,3-4H2,1-2H3,(H,40,44)(H,41,45)(H2,42,43,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;/q;6*+1/p-6

>  <InChI Key>
VUJVBISMADOGLL-UHFFFAOYSA-H

