Molecule:100502: Difference between revisions

InChI	1S/C10H8N2.3CO.BrH.Re/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1
InChI-Key	RWJRRORQCOMZIK-UHFFFAOYSA-M
SMILES	[Re]([C-]#[O+])([C-]#[O+])([C-]#[O+])(Br)1~N2C(C3C=CC=CN=3~1)=CC=CC=2

Latest revision as of 14:44, 6 September 2024

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@@ Line 3: / Line 3: @@
 |moleculeKey=RWJRRORQCOMZIK-UHFFFAOYSA-M
 |molOrRxn=
-   -INDIGO-01102413022D
+   -INDIGO-01102413012D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 9: / Line 9: @@
 M  V30 COUNTS 20 22 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 Re 0.30604 -0.00717888 0.0 0 CHG=1
+M  V30 1 Re 0.30604 -0.00717888 0.0 0
 M  V30 2 C -2.34979 -1.7255 0.0 0
 M  V30 3 C -1.60196 -2.15112 0.0 0
@@ Line 22: / Line 22: @@
 M  V30 12 C -2.37106 1.71629 0.0 0
 M  V30 13 C -2.36574 0.855842 0.0 0
-M  V30 14 Br 0.30604 1.31389 0.0 0 CHG=-1
+M  V30 14 Br 0.30604 1.31389 0.0 0
 M  V30 15 C 0.30604 -1.00718 0.0 0 CHG=-1
 M  V30 16 C 1.16315 0.674928 0.0 0 CHG=-1
@@ Line 44: / Line 44: @@
 M  V30 12 2 12 13
 M  V30 13 1 13 8
-M  V30 14 10 1 9
+M  V30 14 8 1 9
-M  V30 15 10 5 1
+M  V30 15 8 5 1
-M  V30 16 10 1 14
+M  V30 16 1 1 14
 M  V30 17 10 1 15
 M  V30 18 10 1 16
@@ Line 56: / Line 56: @@
 M  V30 END CTAB
 M  END
+|smiles=[Re]([C-]#[O+])([C-]#[O+])([C-]#[O+])(Br)1~N2C(C3C=CC=CN=3~1)=CC=CC=2
-|smiles=[Re+]([C-]#[O+])([C-]#[O+])([C-]#[O+])([Br-])1N2C(C3C=CC=CN=31)=CC=CC=2
 |inchi=1S/C10H8N2.3CO.BrH.Re/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1
 |inchikey=RWJRRORQCOMZIK-UHFFFAOYSA-M