Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OC(=O)CN(C1COCC1N)C(=O)CN1C=C(I)C(=O)NC1=O |
InChI | InChI | 1.03 | InChI=1S/C12H15IN4O6/c13-6-1-16(12(22)15-11(6)21)2-9(18)17(3-10(19)20)8-5-23-4-7(8)14/h1,7-8H,2-5,14H2,(H,19,20)(H,15,21,22)/t7-,8-/m0/s1 |
InChIKey | InChI | 1.03 | ZIWCTTLPOMQDJH-YUMQZZPRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O |
SMILES | CACTVS | 3.385 | N[CH]1COC[CH]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H](CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N |
SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N |