Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C |
InChI | InChI | 1.03 | InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+ |
InChIKey | InChI | 1.03 | YGBMUEMPFNRGJC-NNZMDNLPSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15 |
SMILES | CACTVS | 3.370 | CN1C(=O)C=C(OCc2cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccccc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]5CC[C@@H](C4)[N+]5(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4CC5CCC(C4)[N+]5(C)C |