種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23 |
SMILES | CACTVS | 3.341 | C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5 |
InChI | InChI | 1.03 | InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28) |
InChIKey | InChI | 1.03 | QUIQCYFSBGOBKE-UHFFFAOYSA-N |