種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C |
InChI | InChI | 1.03 | InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | AAGISEXHOPCAHZ-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4 |
SMILES | CACTVS | 3.370 | CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl |