
 CHEMBL405500

138139  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>
CHEMBL405500

>  <PubChem CID>
10080218

>  <Formula>
C55H42N6Na6O23S6

>  <Molecular Weight>
1485.259000

>  <IUPAC Name>
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-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>
CC(C)C1=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-])C(C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CC(C)C1=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-])C(C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C55H48N6O23S6.6Na/c1-27(2)37-13-11-31(53(64)58-41-15-17-45(87(73,74)75)39-23-35(85(67,68)69)25-47(49(39)41)89(79,80)81)21-43(37)60-51(62)29-7-5-9-33(19-29)56-55(66)57-34-10-6-8-30(20-34)52(63)61-44-22-32(12-14-38(44)28(3)4)54(65)59-42-16-18-46(88(76,77)78)40-24-36(86(70,71)72)26-48(50(40)42)90(82,83)84;;;;;;/h5-28H,1-4H3,(H,58,64)(H,59,65)(H,60,62)(H,61,63)(H2,56,57,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;/q;6*+1/p-6

>  <InChI Key>
BYYOBJSSIZYIGA-UHFFFAOYSA-H

