種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H8N6.2C10H6N4.Ru/c21-9-11-7-15-16(8-12(11)10-22)26-20-14-4-2-6-24-18(14)17-13(19(20)25-15)3-1-5-23-17;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-8H;2*1-6H; |
InChIKey | InChI | 1.03 | XDABVVGEVJPXML-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9 |
SMILES | CACTVS | 3.385 | [Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c(cc2c1nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C#N)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c(cc2c1nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C#N)C#N |