
 J-000176

122123  0  0  0  0  0  0  0  0999 V2000
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 73122  1  0  0  0
M  CHG  8  26  -1  70  -1  72  -1  74  -1  75   1  76   1  77   1  78   1
M  END

>  <Chemical Name>
J-000176

>  <PubChem CID>
136861374

>  <Formula>
C47H44N6Na4O17P4

>  <Molecular Weight>
1180.748000

>  <IUPAC Name>
tetrasodium;N-[2,4-bis(phosphonomethyl)phenyl]-3-[[[3-[[N-[3-[N-[5-[N-[2,4-bis(phosphonomethyl)phenyl]-C-oxidocarbonimidoyl]-2-methylphenyl]-C-oxidocarbonimidoyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]-oxidomethylidene]amino]-4-methylbenzenecarboximidate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=NC2=C(C=C(C=C2)CP(=O)(O)O)CP(=O)(O)O)[O-])N=C(C3=CC(=CC=C3)NC(=NC4=CC=CC(=C4)C(=NC5=C(C=CC(=C5)C(=NC6=C(C=C(C=C6)CP(=O)(O)O)CP(=O)(O)O)[O-])C)[O-])O)[O-].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=NC2=C(C=C(C=C2)CP(=O)(O)O)CP(=O)(O)O)[O-])N=C(C3=CC(=CC=C3)NC(=NC4=CC=CC(=C4)C(=NC5=C(C=CC(=C5)C(=NC6=C(C=C(C=C6)CP(=O)(O)O)CP(=O)(O)O)[O-])C)[O-])O)[O-].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C47H48N6O17P4.4Na/c1-27-9-13-33(45(56)50-39-15-11-29(23-71(59,60)61)17-35(39)25-73(65,66)67)21-41(27)52-43(54)31-5-3-7-37(19-31)48-47(58)49-38-8-4-6-32(20-38)44(55)53-42-22-34(14-10-28(42)2)46(57)51-40-16-12-30(24-72(62,63)64)18-36(40)26-74(68,69)70;;;;/h3-22H,23-26H2,1-2H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)(H2,48,49,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70);;;;/q;4*+1/p-4

>  <InChI Key>
GSMUPMANKNAMAS-UHFFFAOYSA-J

