Molecule:100763: Difference between revisions

InChI	1S/C36H21F6NO/c37-35(38,39)28-12-5-23(6-13-28)26-10-17-31-33(20-26)44-34-21-27(24-7-14-29(15-8-24)36(40,41)42)11-18-32(34)43(31)30-16-9-22-3-1-2-4-25(22)19-30/h1-21H
InChI-Key	ZIGQSGYNHLDFOD-UHFFFAOYSA-N
SMILES	C1C(C2C=CC(C(F)(F)F)=CC=2)=CC2OC3C=C(C4C=CC(C(F)(F)F)=CC=4)C=CC=3N(C3=CC4C=CC=CC=4C=C3)C=2C=1

Latest revision as of 15:07, 26 February 2024

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@@ Line 8: / Line 8: @@
 |moleculeKey=ZIGQSGYNHLDFOD-UHFFFAOYSA-N
 |molOrRxn=
-   -INDIGO-06262311242D
+   -INDIGO-02262415062D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 52: / Line 52: @@
 M  V30 37 C 2.8469 -8.47944 0.0 0
 M  V30 38 C 14.9622 -8.46488 0.0 0
-M  V30 39 F 15.6693 -7.75778 0.0 0
+M  V30 39 F 1.98087 -7.97944 0.0 0
-M  V30 40 F 15.6693 -9.17199 0.0 0
+M  V30 40 F 2.8469 -9.47944 0.0 0
-M  V30 41 F 14.4622 -9.33091 0.0 0
+M  V30 41 F 1.98087 -8.97944 0.0 0
-M  V30 42 F 2.13979 -9.18654 0.0 0
+M  V30 42 F 14.9622 -9.46488 0.0 0
-M  V30 43 F 3.3469 -9.34546 0.0 0
+M  V30 43 F 15.8282 -7.96489 0.0 0
-M  V30 44 F 2.13979 -7.77233 0.0 0
+M  V30 44 F 15.8282 -8.96488 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 104: / Line 104: @@
 M  V30 43 1 28 37
 M  V30 44 1 34 38
-M  V30 45 1 38 39
+M  V30 45 1 37 39
-M  V30 46 1 38 40
+M  V30 46 1 37 40
-M  V30 47 1 38 41
+M  V30 47 1 37 41
-M  V30 48 1 37 42
+M  V30 48 1 38 42
-M  V30 49 1 37 43
+M  V30 49 1 38 43
-M  V30 50 1 37 44
+M  V30 50 1 38 44
 M  V30 END BOND
 M  V30 END CTAB
 M  END
 |smiles=C1C(C2C=CC(C(F)(F)F)=CC=2)=CC2OC3C=C(C4C=CC(C(F)(F)F)=CC=4)C=CC=3N(C3=CC4C=CC=CC=4C=C3)C=2C=1
 |inchi=1S/C36H21F6NO/c37-35(38,39)28-12-5-23(6-13-28)26-10-17-31-33(20-26)44-34-21-27(24-7-14-29(15-8-24)36(40,41)42)11-18-32(34)43(31)30-16-9-22-3-1-2-4-25(22)19-30/h1-21H