種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6CCN(Cc5noc(c5)C)CC6 |
SMILES_CANONICAL | CACTVS | 3.352 | CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3 |
SMILES | CACTVS | 3.352 | CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br |
SMILES | OpenEye OEToolkits | 1.6.1 | Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br |
InChI | InChI | 1.03 | InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30) |
InChIKey | InChI | 1.03 | GFLQCBTXTRCREJ-UHFFFAOYSA-N |