Molecule:100812: Difference between revisions

InChI
InChI-Key	IZFLGDSTXHVTSZ-UHFFFAOYSA-L
SMILES

Revision as of 10:38, 11 April 2024

‎

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

publication

investigation

@@ Line 5: / Line 5: @@
 |moleculeKey=IZFLGDSTXHVTSZ-UHFFFAOYSA-L
 |molOrRxn=
-  -INDIGO-11272318242D
+|smiles=
+|inchi=
-  0  0  0  0  0  0  0  0  0  0 V3000
-M  V30 BEGIN CTAB
-M  V30 COUNTS 17 18 0 0 0
-M  V30 BEGIN ATOM
-M  V30 1 Cl 10.2 -3.675 0.0 0 CHG=-1
-M  V30 2 Cl 6.15 -3.675 0.0 0 CHG=-1
-M  V30 3 C 7.4 -3.6 0.0 0
-M  V30 4 N 7.4 -4.6 0.0 0
-M  V30 5 C 8.26603 -3.1 0.0 0
-M  V30 6 C 9.13205 -3.6 0.0 0
-M  V30 7 N 9.13205 -4.6 0.0 0
-M  V30 8 N 9.13205 -6.33205 0.0 0
-M  V30 9 C 9.13205 -7.33205 0.0 0
-M  V30 10 C 8.26603 -7.83205 0.0 0
-M  V30 11 C 7.4 -7.33205 0.0 0
-M  V30 12 N 7.4 -6.33205 0.0 0
-M  V30 13 Ni 8.20711 -5.45711 0.0 0 CHG=2
-M  V30 14 C 10.073 -4.95882 0.0 0
-M  V30 15 C 10.073 -5.95882 0.0 0
-M  V30 16 C 6.53397 -4.95 0.0 0
-M  V30 17 C 6.53397 -5.95 0.0 0
-M  V30 END ATOM
-M  V30 BEGIN BOND
-M  V30 1 1 3 4
-M  V30 2 1 3 5
-M  V30 3 1 5 6
-M  V30 4 1 6 7
-M  V30 5 1 8 9
-M  V30 6 1 9 10
-M  V30 7 1 10 11
-M  V30 8 1 11 12
-M  V30 9 10 4 13
-M  V30 10 10 13 7
-M  V30 11 10 8 13
-M  V30 12 10 13 12
-M  V30 13 1 7 14
-M  V30 14 1 14 15
-M  V30 15 1 15 8
-M  V30 16 1 4 16
-M  V30 17 1 16 17
-M  V30 18 1 17 12
-M  V30 END BOND
-M  V30 END CTAB
-M  END
-|smiles=C1CCN2CCN3[Ni+2]22N(CCN12)CCC3.[Cl-].[Cl-]
-|inchi=1S/C10H24N4.2ClH.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;/h11-14H,1-10H2;2*1H;/q;;;+2/p-2
 |inchikey=IZFLGDSTXHVTSZ-UHFFFAOYSA-L
 |width=300px