Molecule:100754: Difference between revisions

InChI	1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChI-Key	XPVVGUHKLPZAEN-DAJBKUBHSA-N
SMILES	C1=C2/C(/C3C=CC=CC=3)=C3\N=C(/C(/C4C=CC=CC=4)=C4\[N-]/C(=C(/C5C=CC=CC=5)\C5=N/C(=C(/C6C=CC=CC=6)\C(=C1)[N-]2)/C=C5)/C=C\4)C=C\3.[Zn+2]

Revision as of 14:43, 17 May 2023

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@@ Line 5: / Line 5: @@
 |moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
 |molOrRxn=
-   -INDIGO-05172313542D
+   -INDIGO-05172315412D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 49 58 0 0 0
+M  V30 COUNTS 49 56 0 0 0
 M  V30 BEGIN ATOM
 M  V30 1 C 4.26444 -2.19264 0.0 0
@@ Line 59: / Line 59: @@
 M  V30 47 C 7.00272 -0.690101 0.0 0
 M  V30 48 C 6.99626 0.309953 0.0 0
-M  V30 49 Zn 6.4 -4.475 0.0 0 CHG=2
+M  V30 49 Zn 6.4 -4.425 0.0 0 CHG=2
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 118: / Line 118: @@
 M  V30 55 2 47 48
 M  V30 56 1 48 46
-M  V30 57 10 2 49
-M  V30 58 10 16 49
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1=C2/C(/C3C=CC=CC=3)=C3\N=C(/C(/C4C=CC=CC=4)=C4\[N-]5[Zn+2][N-]2C(/C(/C2C=CC=CC=2)=C2/C=CC(/C(/C6C=CC=CC=6)=C\5/C=C\4)=N/2)=C1)C=C\3
+|smiles=C1=C2/C(/C3C=CC=CC=3)=C3\N=C(/C(/C4C=CC=CC=4)=C4\[N-]/C(=C(/C5C=CC=CC=5)\C5=N/C(=C(/C6C=CC=CC=6)\C(=C1)[N-]2)/C=C5)/C=C\4)C=C\3.[Zn+2]
 |inchi=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
 |inchikey=XPVVGUHKLPZAEN-DAJBKUBHSA-N