種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(Cl)cccc2Cl |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3 |
SMILES | CACTVS | 3.341 | Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) |
InChIKey | InChI | 1.03 | OVPNQJVDAFNBDN-UHFFFAOYSA-N |