種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4 |
InChI | InChI | 1.03 | InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1 |
InChIKey | InChI | 1.03 | CXFJNJZPBYIKCK-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4 |
SMILES | CACTVS | 3.385 | O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O |