種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C |
InChI | InChI | 1.03 | InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24) |
InChIKey | InChI | 1.03 | PTOPXBFSXASLNA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3 |
SMILES | CACTVS | 3.385 | CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N |