Molecule:100751: Difference between revisions
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molecule
(auto-generated) Tag: Reverted |
(auto-generated) Tag: Manual revert |
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|moleculeKey=C([*])1C=C2C3N([Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N2=CC=1)=CC=C([*])C=3r1 | |moleculeKey=C([*])1C=C2C3N([Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N2=CC=1)=CC=C([*])C=3r1 | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-05052316132D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
| Line 27: | Line 27: | ||
M V30 12 C 5.62882 -7.92503 0.0 0 | M V30 12 C 5.62882 -7.92503 0.0 0 | ||
M V30 13 Mn 7.55 -5.475 0.0 0 CHG=1 | M V30 13 Mn 7.55 -5.475 0.0 0 CHG=1 | ||
M V30 14 C 8. | M V30 14 C 8.41603 -4.975 0.0 0 CHG=-1 | ||
M V30 15 C 8. | M V30 15 C 8.41603 -5.975 0.0 0 CHG=-1 | ||
M V30 16 C 7. | M V30 16 C 7.55 -6.475 0.0 0 CHG=-1 | ||
M V30 17 O 7. | M V30 17 O 7.55 -7.475 0.0 0 CHG=1 | ||
M V30 18 O 9. | M V30 18 O 9.28205 -6.475 0.0 0 CHG=1 | ||
M V30 19 O 9. | M V30 19 O 9.28205 -4.475 0.0 0 CHG=1 | ||
M V30 20 R# 3.89382 -2.97507 0.0 0 RGROUPS=(1 1) | M V30 20 R# 3.89382 -2.97507 0.0 0 RGROUPS=(1 1) | ||
M V30 21 R# 3.89382 -7.93002 0.0 0 RGROUPS=(1 1) | M V30 21 R# 3.89382 -7.93002 0.0 0 RGROUPS=(1 1) | ||
M V30 22 Br 7. | M V30 22 Br 7.525 -3.3 0.0 0 CHG=-1 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 65: | Line 65: | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=C([*])1C=C2C3N([Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N2=CC=1)=CC=C([*])C=3 | |smiles=C([*])1C=C2C3N([Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N2=CC=1)=CC=C([*])C=3 | ||
|inchi= | |inchi= | ||
|inchikey= | |inchikey=C([*])1C=C2C3N([Mn+]([Br-])([C-]#[O+])([C-]#[O+])([C-]#[O+])N2=CC=1)=CC=C([*])C=3r1 | ||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 16:25, 10 January 2024
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