種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6 |
InChI | InChI | 1.03 | InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33) |
InChIKey | InChI | 1.03 | VSHURSPEQITHNX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56 |
SMILES | CACTVS | 3.370 | CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)C(=O)c4ccnc(c4)c5cncc6c5cccc6 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)C(=O)c4ccnc(c4)c5cncc6c5cccc6 |