
 CHEMBL409304

134135  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  26  -1  30  -1  34  -1  79  -1  83  -1  87  -1  91   1  92   1
M  CHG  4  93   1  94   1  95   1  96   1
M  END

>  <Chemical Name>
CHEMBL409304

>  <PubChem CID>
11679780

>  <Formula>
C53H38N6Na6O25S6

>  <Molecular Weight>
1489.203000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
25

>  <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)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)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)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])COC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C53H44N6O25S6.6Na/c1-83-25-31-11-9-29(51(62)56-39-13-15-43(87(71,72)73)37-21-35(85(65,66)67)23-45(47(37)39)89(77,78)79)19-41(31)58-49(60)27-5-3-7-33(17-27)54-53(64)55-34-8-4-6-28(18-34)50(61)59-42-20-30(10-12-32(42)26-84-2)52(63)57-40-14-16-44(88(74,75)76)38-22-36(86(68,69)70)24-46(48(38)40)90(80,81)82;;;;;;/h3-24H,25-26H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6

>  <InChI Key>
WLJFOUUDEFSFLM-UHFFFAOYSA-H

