Molecule:100691: Difference between revisions

InChI	1S/C12H6N2O2.3CO.BrH.Mn/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2;;/h1-6H;;;;1H;/q;;;;;+1/p-1
InChI-Key	KOYXLRUHHLMCRS-UHFFFAOYSA-M
SMILES	C1C=CN2[Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N3=CC=CC4C(=O)C(=O)C=1C=2C=43

Revision as of 15:55, 10 January 2024

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investigation

@@ Line 1: / Line 1: @@
 {{Molecule
 |abbrev=Mn(phdk)(CO)3Br
-|moleculeKey=ZMUYZQUZOJZTSM-UHFFFAOYSA-M
+|moleculeKey=KOYXLRUHHLMCRS-UHFFFAOYSA-M
 |molOrRxn=
-   -INDIGO-02132316042D
+   -INDIGO-01102415542D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 26: / Line 26: @@
 M  V30 16 O 9.39805 -1.2925 0.0 0
 M  V30 17 Mn 8.375 -5.525 0.0 0 CHG=1
-M  V30 18 C 7.50897 -6.025 0.0 0
+M  V30 18 C 7.50897 -6.025 0.0 0 CHG=-1
-M  V30 19 C 9.24102 -6.025 0.0 0
+M  V30 19 C 9.24102 -6.025 0.0 0 CHG=-1
-M  V30 20 C 8.375 -6.525 0.0 0
+M  V30 20 C 8.375 -6.525 0.0 0 CHG=-1
 M  V30 21 Br 8.375 -4.525 0.0 0 CHG=-1
-M  V30 22 O 6.64295 -6.525 0.0 0
+M  V30 22 O 6.64295 -6.525 0.0 0 CHG=1
-M  V30 23 O 8.375 -7.525 0.0 0
+M  V30 23 O 8.375 -7.525 0.0 0 CHG=1
-M  V30 24 O 10.1071 -6.525 0.0 0
+M  V30 24 O 10.1071 -6.525 0.0 0 CHG=1
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 65: / Line 65: @@
 M  V30 END CTAB
 M  END
-|smiles=C1C=CN2[Mn+]([Br-])(C#O)(C#O)(C#O)N3=CC=CC4C(=O)C(=O)C=1C=2C=43
-|inchi=1S/C12H6N2O2.3CHO.BrH.Mn/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2;;/h1-6H;3*1H;1H;/q;;;;;+1/p-1
+|smiles=C1C=CN2[Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N3=CC=CC4C(=O)C(=O)C=1C=2C=43
-|inchikey=ZMUYZQUZOJZTSM-UHFFFAOYSA-M
+|inchi=1S/C12H6N2O2.3CO.BrH.Mn/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2;;/h1-6H;;;;1H;/q;;;;;+1/p-1
+|inchikey=KOYXLRUHHLMCRS-UHFFFAOYSA-M
 |width=300px
 |height=200px