種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O |
InChI | InChI | 1.03 | InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29) |
InChIKey | InChI | 1.03 | SZZKJPNBENKCOL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5 |
SMILES | CACTVS | 3.385 | O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5 |