Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3 |
SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[C@@H](CO)O3 |
SMILES | CACTVS | 3.341 | NC(=N)NC[CH](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[CH](CO)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NC[C@@H](c1ccc(cc1)B2OC[C@H](O2)CO)OC(=O)c3cccnc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCC(c1ccc(cc1)B2OCC(O2)CO)OC(=O)c3cccnc3 |
InChI | InChI | 1.03 | InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 |
InChIKey | InChI | 1.03 | HGLWHYRZHMOCMC-CVEARBPZSA-N |