種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5 |
SMILES_CANONICAL | CACTVS | 3.352 | COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4 |
SMILES | CACTVS | 3.352 | COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5 |
SMILES | OpenEye OEToolkits | 1.6.1 | COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5 |
InChI | InChI | 1.03 | InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31) |
InChIKey | InChI | 1.03 | AXVDURNCPXUGDZ-UHFFFAOYSA-N |