
 CID 136776946

120121  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  43  -1  48  -1  50  -1  51  -1  84  -1  86  -1  87   1  88   1
M  CHG  4  89   1  90   1  91   1  92   1
M  END

>  <Chemical Name>
CID 136776946

>  <PubChem CID>
136776946

>  <Formula>
C49H28F2N6Na6O23S6

>  <Molecular Weight>
1437.077000

>  <IUPAC Name>
hexasodium;3-[[[3-[[N-[3-[N-[5-[N-(4,8-disulfo-6-sulfonatonaphthalen-1-yl)-C-oxidocarbonimidoyl]-2-fluorophenyl]-C-oxidocarbonimidoyl]phenyl]-C-oxidocarbonimidoyl]amino]phenyl]-oxidomethylidene]amino]-4-fluoro-N-(4,6,8-trisulfonaphthalen-1-yl)benzenecarboximidate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
30

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=NC2=CC=CC(=C2)C(=NC3=C(C=CC(=C3)C(=NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])F)[O-])[O-])C(=NC6=C(C=CC(=C6)C(=NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])F)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=NC2=CC=CC(=C2)C(=NC3=C(C=CC(=C3)C(=NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])F)[O-])[O-])C(=NC6=C(C=CC(=C6)C(=NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])F)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C49H34F2N6O23S6.6Na/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>
PFKJKZYADCSCBI-UHFFFAOYSA-H

