種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13 |
SMILES | CACTVS | 3.341 | CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC |
InChI | InChI | 1.03 | InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20) |
InChIKey | InChI | 1.03 | NVYATAJRTRFKSW-UHFFFAOYSA-N |