Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c(cccc1C)C |
InChI | InChI | 1.03 | InChI=1S/C16H24N4O3/c1-10-5-3-6-11(2)14(10)15(22)23-9-13(21)12(17)7-4-8-20-16(18)19/h3,5-6,12H,4,7-9,17H2,1-2H3,(H4,18,19,20)/p+1/t12-/m0/s1 |
InChIKey | InChI | 1.03 | KMOPGYJBSQTHQA-LBPRGKRZSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+] |
SMILES | CACTVS | 3.370 | Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CCCNC(N)=[NH2+] |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)N)C |