Molecule:100663: Difference between revisions

InChI	1S/C12H9N3.2C5H5NS.Ni/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;27-5-3-1-2-4-6-5;/h1-8H,(H,14,15);21-4H,(H,6,7);/q;;;+2/p-2
InChI-Key	CLQAFMRCKIGWOF-UHFFFAOYSA-L
SMILES	C1C=CC=N2[Ni+2]3([S-]C4N3=CC=CC=4)3([S-]C4=CC=CC=N43)N3=C(NC4C=CC=CC=43)C=12

Revision as of 12:47, 30 November 2023

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topic

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investigation

@@ Line 1: / Line 1: @@
 {{Molecule
 |abbrev=Ni(pbi)(pyS)2
-|moleculeKey=VEKXLADSICNUAQ-UHFFFAOYSA-L
+|moleculeKey=CLQAFMRCKIGWOF-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-11302312452D
+   -INDIGO-11302312462D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 37: / Line 37: @@
 M  V30 27 C 8.93402 -8.69908 0.0 0
 M  V30 28 S 7.12277 -8.08302 0.0 0 CHG=-1
-M  V30 29 Ni 7.04952 -6.51544 0.0 0 CHG=1
+M  V30 29 Ni 7.04952 -6.51544 0.0 0 CHG=2
 M  V30 30 S 6.97788 -5.00244 0.0 0 CHG=-1
 M  V30 END ATOM
@@ Line 81: / Line 81: @@
 M  V30 END CTAB
 M  END
-|smiles=C1C=CC=N2[Ni+]3([S-]C4N3=CC=CC=4)3([S-]C4=CC=CC=N43)N3=C(NC4C=CC=CC=43)C=12
-|inchi=1S/C12H9N3.2C5H5NS.Ni/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*7-5-3-1-2-4-6-5;/h1-8H,(H,14,15);2*1-4H,(H,6,7);/q;;;+1/p-2
+|smiles=C1C=CC=N2[Ni+2]3([S-]C4N3=CC=CC=4)3([S-]C4=CC=CC=N43)N3=C(NC4C=CC=CC=43)C=12
-|inchikey=VEKXLADSICNUAQ-UHFFFAOYSA-L
+|inchi=1S/C12H9N3.2C5H5NS.Ni/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*7-5-3-1-2-4-6-5;/h1-8H,(H,14,15);2*1-4H,(H,6,7);/q;;;+2/p-2
+|inchikey=CLQAFMRCKIGWOF-UHFFFAOYSA-L
 |width=200
 |height=200