種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C |
InChI | InChI | 1.03 | InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | TWHSRVVFCICXII-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4 |
SMILES | CACTVS | 3.385 | CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4 |