種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N |
SMILES | CACTVS | 3.370 | CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4 |
SMILES | OpenEye OEToolkits | 1.7.0 | CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4 |
InChI | InChI | 1.03 | InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | KGPGFQWBCSZGEL-ZDUSSCGKSA-N |