
 CHEMBL413180

120121  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  42  -1  46  -1  50  -1  77  -1  81  -1  85  -1  87   1  88   1
M  CHG  4  89   1  90   1  91   1  92   1
M  END

>  <Chemical Name>
CHEMBL413180

>  <PubChem CID>
11564436

>  <Formula>
C49H28Cl2N6Na6O23S6

>  <Molecular Weight>
1469.981000

>  <IUPAC Name>
hexasodium;8-[[4-chloro-3-[[3-[[3-[[2-chloro-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>
23

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)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-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)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-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C49H34Cl2N6O23S6.6Na/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80;;;;;;/h1-22H,(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>
PMQFEXLFYMAQFX-UHFFFAOYSA-H

