種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n2c(c1cc(ccc1n2)c5cc(OCC(N)Cc4c3ccccc3nc4)cnc5)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3 |
SMILES | CACTVS | 3.341 | Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4c[nH]c5ccccc45)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4c[nH]c5c4cccc5)N |
InChI | InChI | 1.03 | InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 |
InChIKey | InChI | 1.03 | YWTBGJGMTBHQTM-IBGZPJMESA-N |