種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O |
InChI | InChI | 1.03 | InChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1 |
InChIKey | InChI | 1.03 | KVSPYEYQFMGJNK-GXTWGEPZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12 |
SMILES | CACTVS | 3.385 | Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F |