Molecule:100759: Difference between revisions

InChI	1S/C15H23N5.2ClHO4.Co/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;22-1(3,4)5;/h3-5,16-17H,6-11H2,1-2H3;2(H,2,3,4,5);/q;;;+2/p-2/b18-12+,19-13+;;;
InChI-Key	UEQRGEGBADTDNK-YBRXSBAKSA-L
SMILES	C1C2C(C)=N3[Co+2]456N(CCN4CCN5=C(C)C(N=26)=CC=1)CC3.Cl([O-])(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]

Revision as of 15:05, 26 February 2024

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@@ Line 5: / Line 5: @@
 |moleculeKey=UEQRGEGBADTDNK-YBRXSBAKSA-L
 |molOrRxn=
-   -INDIGO-05192309532D
+   -INDIGO-02262415042D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 32: / Line 32: @@
 M  V30 20 C 8.66618 -9.59093 0.0 0
 M  V30 21 Co 8.125 -7.45 0.0 0 CHG=2
-M  V30 22 Cl 12.975 -3.075 0.0 0
+M  V30 22 Cl 13.375 -5.225 0.0 0
-M  V30 23 O 12.975 -4.075 0.0 0
+M  V30 23 O 13.375 -6.225 0.0 0
-M  V30 24 O 13.975 -3.075 0.0 0
+M  V30 24 O 14.375 -5.225 0.0 0
-M  V30 25 O 11.975 -3.075 0.0 0
+M  V30 25 O 12.375 -5.225 0.0 0
-M  V30 26 O 12.975 -2.075 0.0 0 CHG=-1
+M  V30 26 O 13.375 -4.225 0.0 0 CHG=-1
-M  V30 27 Cl 13.925 -5.1 0.0 0
+M  V30 27 Cl 13.75 -8.55 0.0 0
-M  V30 28 O 13.925 -4.1 0.0 0 CHG=-1
+M  V30 28 O 13.75 -7.55 0.0 0 CHG=-1
-M  V30 29 O 14.925 -5.1 0.0 0
+M  V30 29 O 14.75 -8.55 0.0 0
-M  V30 30 O 13.925 -6.1 0.0 0
+M  V30 30 O 13.75 -9.55 0.0 0
-M  V30 31 O 12.925 -5.1 0.0 0
+M  V30 31 O 12.75 -8.55 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 81: / Line 81: @@
 M  V30 END CTAB
 M  END
 |smiles=C1C2C(C)=N3[Co+2]456N(CCN4CCN5=C(C)C(N=26)=CC=1)CC3.Cl([O-])(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
 |inchi=1S/C15H23N5.2ClHO4.Co/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;2*2-1(3,4)5;/h3-5,16-17H,6-11H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2/b18-12+,19-13+;;;