種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F |
InChI | InChI | 1.03 | InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1 |
InChIKey | InChI | 1.03 | UKQSZNNDBLMQNX-CRAIPNDOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F |
SMILES | CACTVS | 3.385 | NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N |