種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6 |
SMILES_CANONICAL | CACTVS | 3.370 | CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4 |
SMILES | CACTVS | 3.370 | CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6 |
SMILES | OpenEye OEToolkits | 1.7.0 | CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6 |
InChI | InChI | 1.03 | InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32) |
InChIKey | InChI | 1.03 | XOLUUYCIKUMYDW-UHFFFAOYSA-N |