種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1 |
InChI | InChI | 1.06 | InChI=1S/C17H14FN5/c1-23(9-12-4-2-3-7-19-12)17-15-13-6-5-11(18)8-14(13)22-16(15)20-10-21-17/h2-8,10H,9H2,1H3,(H,20,21,22) |
InChIKey | InChI | 1.06 | REQNIKUYNKHSBT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F |