種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C |
InChI | InChI | 1.03 | InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1 |
InChIKey | InChI | 1.03 | ALKHFUPBQSAGMS-MAUKXSAKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F |
SMILES | CACTVS | 3.370 | C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N |