
 CHEMBL413910

128129  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  25  -1  29  -1  33  -1  78  -1  82  -1  86  -1  89   1  90   1
M  CHG  4  91   1  92   1  93   1  94   1
M  END

>  <Chemical Name>
CHEMBL413910

>  <PubChem CID>
16155349

>  <Formula>
C51H34N6Na6O25S6

>  <Molecular Weight>
1461.149000

>  <IUPAC Name>
hexasodium;8-[[4-methoxy-3-[[3-[[3-[[2-methoxy-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>
COC1=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-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
COC1=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-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C51H40N6O25S6.6Na/c1-81-39-13-9-27(49(60)54-35-11-15-41(85(69,70)71)33-21-31(83(63,64)65)23-43(45(33)35)87(75,76)77)19-37(39)56-47(58)25-5-3-7-29(17-25)52-51(62)53-30-8-4-6-26(18-30)48(59)57-38-20-28(10-14-40(38)82-2)50(61)55-36-12-16-42(86(72,73)74)34-22-32(84(66,67)68)24-44(46(34)36)88(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6

>  <InChI Key>
AKHDXVNTAIPBJL-UHFFFAOYSA-H

