種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c4c(cc2c1nc(n2)NCCc3ccc(cc3)CCO)N=C(NC4=O)N |
InChI | InChI | 1.03 | InChI=1S/C19H20N6O2/c20-18-22-14-10-16-15(9-13(14)17(27)25-18)23-19(24-16)21-7-5-11-1-3-12(4-2-11)6-8-26/h1-4,9-10,26H,5-8H2,(H2,21,23,24)(H3,20,22,25,27) |
InChIKey | InChI | 1.03 | RGCYFFRYXJGABS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO |
SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO |