
 CID 136859397

110113  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  19  -1  64  -1  72  -1  74  -1  75   1  76   1  77   1  78   1
M  END

>  <Chemical Name>
CID 136859397

>  <PubChem CID>
136859397

>  <Formula>
C43H32N10Na4O17S4

>  <Molecular Weight>
1180.981000

>  <IUPAC Name>
tetrasodium;4-[[1-methyl-4-[[4-[[[[5-[[1-methyl-5-[(8-sulfo-4-sulfonatonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]amino]-oxidomethylidene]amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CN1C=C(C=C1C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)O)NC(=O)C4=CC(=CN4)NC(=NC5=CNC(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=C8C(=C(C=C7)S(=O)(=O)[O-])C=CC=C8S(=O)(=O)[O-])C)[O-].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CN1C=C(C=C1C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)O)NC(=O)C4=CC(=CN4)NC(=NC5=CNC(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=C8C(=C(C=C7)S(=O)(=O)[O-])C=CC=C8S(=O)(=O)[O-])C)[O-].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C43H36N10O17S4.4Na/c1-52-19-23(15-31(52)41(56)50-27-9-11-33(71(59,60)61)25-5-3-7-35(37(25)27)73(65,66)67)46-39(54)29-13-21(17-44-29)48-43(58)49-22-14-30(45-18-22)40(55)47-24-16-32(53(2)20-24)42(57)51-28-10-12-34(72(62,63)64)26-6-4-8-36(38(26)28)74(68,69)70;;;;/h3-20,44-45H,1-2H3,(H,46,54)(H,47,55)(H,50,56)(H,51,57)(H2,48,49,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4

>  <InChI Key>
ABDIWGRATHZIPB-UHFFFAOYSA-J

