種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C |
InChI | InChI | 1.03 | InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | PRJSSNHOEZPGMA-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C |
SMILES | CACTVS | 3.370 | CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO |