種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)c4ccc(cc4)C(N)NC5C=CC=C5 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=CC=C5 |
SMILES | CACTVS | 3.341 | N[CH](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C=CC=C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5 |
InChI | InChI | 1.03 | InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+ |
InChIKey | InChI | 1.03 | IKWANHYVTLMFON-HNRBIFIRSA-N |