種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C |
InChI | InChI | 1.03 | InChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3 |
InChIKey | InChI | 1.03 | QFZKAEGCEQQJEP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O |
SMILES | CACTVS | 3.370 | Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5 |