種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N |
SMILES_CANONICAL | CACTVS | 3.341 | CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C |
SMILES | CACTVS | 3.341 | CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N |
InChI | InChI | 1.03 | InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24) |
InChIKey | InChI | 1.03 | INAGORZAOFUKOZ-UHFFFAOYSA-N |