Molecule:100482: Difference between revisions

InChI	1S/2C10H8N2.CH2O3.Ru/c21-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3)4;/h21-8H;(H2,2,3,4);/q;;;+2/p-2
InChI-Key	BEIFWAYVOBNDMH-UHFFFAOYSA-L
SMILES	C1C=CN2[Ru+2]3([O-]C(=O)[O-]3)3(N4C=CC=CC=4C4C=CC=CN=43)N3=CC=CC=C3C=2C=1

Revision as of 12:12, 12 January 2024

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investigation

@@ Line 4: / Line 4: @@
 |moleculeKey=BEIFWAYVOBNDMH-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-07282310362D
+   -INDIGO-01122412112D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 34: / Line 34: @@
 M  V30 23 C 6.8333 -9.30464 0.0 0
 M  V30 24 C 7.70308 -9.79824 0.0 0
-M  V30 25 Ru 7.72682 -5.67729 0.0 0
+M  V30 25 Ru 7.67682 -5.70229 0.0 0 CHG=2
-M  V30 26 O 9.20801 -4.93397 0.0 0
+M  V30 26 O 9.20801 -4.93397 0.0 0 CHG=-1
 M  V30 27 C 9.70801 -5.8 0.0 0
-M  V30 28 O 9.20801 -6.66603 0.0 0
+M  V30 28 O 9.20801 -6.66603 0.0 0 CHG=-1
 M  V30 29 O 10.708 -5.8 0.0 0
 M  V30 END ATOM
@@ Line 74: / Line 74: @@
 M  V30 32 1 27 28
 M  V30 33 2 27 29
-M  V30 34 1 26 25
+M  V30 34 10 26 25
-M  V30 35 1 28 25
+M  V30 35 10 28 25
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C=CN2[Ru]3(OC(=O)O3)3(N4C=CC=CC=4C4C=CC=CN=43)N3=CC=CC=C3C=2C=1
+|smiles=C1C=CN2[Ru+2]3([O-]C(=O)[O-]3)3(N4C=CC=CC=4C4C=CC=CN=43)N3=CC=CC=C3C=2C=1
 |inchi=1S/2C10H8N2.CH2O3.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3)4;/h2*1-8H;(H2,2,3,4);/q;;;+2/p-2
 |inchikey=BEIFWAYVOBNDMH-UHFFFAOYSA-L