Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1 |
InChI | InChI | 1.03 | InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1 |
InChIKey | InChI | 1.03 | XQBVNNMIIVBLPN-JTHBVZDNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4CNC[C@H]4c5ccccc5 |
SMILES | CACTVS | 3.385 | Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[CH]4CNC[CH]4c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@@H]2CNC[C@H]2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CNCC2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl |