Molecule:100760: Difference between revisions

InChI	1S/2C10H8N2.CHF3O3S.2CO.Re/c21-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)8(5,6)7;21-2;/h2*1-8H;(H,5,6,7);;;/q;;;;;+1/p-1
InChI-Key	SQEHJZNRDJMTCB-UHFFFAOYSA-M
SMILES	C1C=C2C3C=CC=CN=3[Re+]([C-]#[O+])([C-]#[O+])3(N4C=CC=CC=4C4N3=CC=CC=4)N2=CC=1.S(C(F)(F)F)(=O)(=O)[O-]

Revision as of 13:28, 11 January 2024

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topic

publication

investigation

@@ Line 5: / Line 5: @@
 |moleculeKey=SQEHJZNRDJMTCB-UHFFFAOYSA-M
 |molOrRxn=
-   -INDIGO-05192310272D
+   -INDIGO-01112413272D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 41: / Line 41: @@
 M  V30 29 O 10.4321 -5.475 0.0 0 CHG=1
 M  V30 30 S 14.2464 -6.03834 0.0 0
-M  V30 31 O 15.1125 -5.53834 0.0 0
+M  V30 31 O 15.1125 -5.53834 0.0 0 CHG=-1
 M  V30 32 O 14.7464 -6.90437 0.0 0
-M  V30 33 O 13.3804 -6.53834 0.0 0 CHG=-1
+M  V30 33 O 13.3804 -6.53834 0.0 0
 M  V30 34 C 13.7464 -5.17232 0.0 0
-M  V30 35 F 14.4536 -4.46521 0.0 0
+M  V30 35 F 14.5786 -4.66521 0.0 0
 M  V30 36 F 13.2464 -4.30629 0.0 0
 M  V30 37 F 12.8804 -5.67232 0.0 0
@@ Line 84: / Line 84: @@
 M  V30 33 3 26 28
 M  V30 34 3 27 29
-M  V30 35 2 30 31
+M  V30 35 1 30 31
 M  V30 36 2 30 32
-M  V30 37 1 30 33
+M  V30 37 2 30 33
 M  V30 38 1 30 34
 M  V30 39 1 34 35
@@ Line 94: / Line 94: @@
 M  V30 END CTAB
 M  END
-|smiles=C1C=C2C3C=CC=CN=3[Re+]([C-]#[O+])([C-]#[O+])3(N4C=CC=CC=4C4N3=CC=CC=4)N2=CC=1.S(C(F)(F)F)([O-])(=O)=O
+|smiles=C1C=C2C3C=CC=CN=3[Re+]([C-]#[O+])([C-]#[O+])3(N4C=CC=CC=4C4N3=CC=CC=4)N2=CC=1.S(C(F)(F)F)(=O)(=O)[O-]
 |inchi=1S/2C10H8N2.CHF3O3S.2CO.Re/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)8(5,6)7;2*1-2;/h2*1-8H;(H,5,6,7);;;/q;;;;;+1/p-1
 |inchikey=SQEHJZNRDJMTCB-UHFFFAOYSA-M