種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C |
InChI | InChI | 1.03 | InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | HTUXJUVSTFSWOD-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12 |
SMILES | CACTVS | 3.370 | CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)Cc3c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)nc1N |
SMILES | OpenEye OEToolkits | 1.7.2 | CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)C)nc1N |