種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N |
InChI | InChI | 1.03 | InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23+ |
InChIKey | InChI | 1.03 | FDVSOQRNTAPCHB-ZRZAMGCNSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36 |
SMILES | CACTVS | 3.370 | CN1CCN(CC1)[CH]2CC[CH](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6ccccc6 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6ccccc6 |