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-]C4=CC=CC=N43)(N3=C(NC4C=CC=CC=43)C=12)1[S-]C2N1=CC=CC=2

Revision as of 14:13, 28 November 2023

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topic

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investigation

@@ Line 3: / Line 3: @@
 |moleculeKey=CLQAFMRCKIGWOF-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-01252311222D
+   -INDIGO-11282314122D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 36: / Line 36: @@
 M  V30 26 C 8.16095 -7.60143 0.0 0
 M  V30 27 C 8.9122 -8.40358 0.0 0
-M  V30 28 S 7.004 -4.94982 0.0 0
+M  V30 28 S 7.004 -4.94982 0.0 0 CHG=-1
-M  V30 29 S 7.15093 -7.50667 0.0 0
+M  V30 29 S 7.15093 -7.50667 0.0 0 CHG=-1
-M  V30 30 Ni 7.08398 -6.24492 0.0 0
+M  V30 30 Ni 7.08398 -6.24492 0.0 0 CHG=2
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 73: / Line 73: @@
 M  V30 31 1 26 29
 M  V30 32 10 20 30
-M  V30 33 8 28 30
+M  V30 33 10 28 30
 M  V30 34 10 11 30
 M  V30 35 10 2 30
 M  V30 36 10 22 30
-M  V30 37 8 29 30
+M  V30 37 10 29 30
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C=CC=N2[Ni]3(~SC4=CC=CC=N43)(N3=C(NC4C=CC=CC=43)C=12)1~SC2N1=CC=CC=2
+|smiles=C1C=CC=N2[Ni+2]3([S-]C4=CC=CC=N43)(N3=C(NC4C=CC=CC=43)C=12)1[S-]C2N1=CC=CC=2
 |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
@@ Line 87: / Line 87: @@
 |height=200px
 |float=none
-|molecularMass=475.043530508
+|molecularMass=473.027880444
-|molecularFormula=C<sub>22</sub>H<sub>19</sub>N<sub>5</sub>NiS<sub>2</sub>
+|molecularFormula=C<sub>22</sub>H<sub>17</sub>N<sub>5</sub>NiS<sub>2</sub>
 |trivialname=
 |synonyms=