種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+] |
InChI | InChI | 1.03 | InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1 |
InChIKey | InChI | 1.03 | WOVPMRKEMBIWOY-DKIAZLNASA-P |
SMILES_CANONICAL | CACTVS | 3.385 | [NH3+][C@]1(C[C@H]2C[NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=O |
SMILES | CACTVS | 3.385 | [NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC[B-](O)(O)O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@H]1[C@@H]2C[NH2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)[NH3+])(O)(O)O |