Molecule:100986: Difference between revisions

InChI	1S/C44H28N4O12S4.Co/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChI-Key	ABAIMSUPKJFCMT-DAJBKUBHSA-J
SMILES	C1C2N3=C(C(C4C=CC(=CC=4)S([O-])(=O)=O)=C4N5[Co]~33N6C(C(C7C=CC(=CC=7)S([O-])(=O)=O)=C7N~3=C(C(C3C=CC(=CC=3)S([O-])(=O)=O)=C5C=C4)C=C7)=CC=C6C=2C2C=CC(=CC=2)S([O-])(=O)=O)C=1

Revision as of 15:36, 10 January 2025

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@@ Line 12: / Line 12: @@
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 65 76 0 0 0
+M  V30 COUNTS 65 76 4 0 0
 M  V30 BEGIN ATOM
 M  V30 1 C 2.49162 0.412499 0.0 0
@@ Line 158: / Line 158: @@
 M  V30 76 1 65 10
 M  V30 END BOND
+M  V30 BEGIN SGROUP
+M  V30 1 SUP 1 ATOMS=(4 49 50 51 52) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
+M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
+M  V30 00) LABEL="SO3-"
+M  V30 2 SUP 2 ATOMS=(4 53 54 55 56) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
+M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
+M  V30 00) LABEL="SO3-"
+M  V30 3 SUP 3 ATOMS=(4 57 58 59 60) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
+M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
+M  V30 00) LABEL="SO3-"
+M  V30 4 SUP 4 ATOMS=(4 61 62 63 64) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
+M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
+M  V30 00) LABEL="SO3-"
+M  V30 END SGROUP
 M  V30 END CTAB
 M  END