
 CHEMBL414577

106105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  26  -1  30  -1  34  -1  61  -1  65  -1  69  -1  73   1  74   1
M  CHG  4  75   1  76   1  77   1  78   1
M  END

>  <Chemical Name>
CHEMBL414577

>  <PubChem CID>
11665341

>  <Formula>
C39H28N4Na6O23S6

>  <Molecular Weight>
1250.957000

>  <IUPAC Name>
hexasodium;8-[[4-(methoxymethyl)-3-[[2-(methoxymethyl)-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>
23

>  <Canonical SMILES>
COCC1=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-])COC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
COCC1=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-])COC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C39H34N4O23S6.6Na/c1-65-17-21-5-3-19(37(44)40-27-7-9-31(69(53,54)55)25-13-23(67(47,48)49)15-33(35(25)27)71(59,60)61)11-29(21)42-39(46)43-30-12-20(4-6-22(30)18-66-2)38(45)41-28-8-10-32(70(56,57)58)26-14-24(68(50,51)52)16-34(36(26)28)72(62,63)64;;;;;;/h3-16H,17-18H2,1-2H3,(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>
HLWNHWJPPOZTCP-UHFFFAOYSA-H

