種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C)=O |
InChI | InChI | 1.03 | InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | YLJNGHKLWZPDSX-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |
SMILES | CACTVS | 3.385 | CC(C)Oc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N |