種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | MTAMTSBOGRBXGX-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[C@H](O)C4)c1 |
SMILES | CACTVS | 3.385 | Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[CH](O)C4)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CC[C@@H](C4)O |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CCC(C4)O |