種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1 |
InChI | InChI | 1.03 | InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) |
InChIKey | InChI | 1.03 | SGEGOXDYSFKCPT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3 |
SMILES | CACTVS | 3.385 | NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N |