種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | [N@H]=C(N6CCC(Oc3ccc2c1ccccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)CC6)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36 |
SMILES | CACTVS | 3.341 | CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/C)\N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N |
InChI | InChI | 1.03 | InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20- |
InChIKey | InChI | 1.03 | DZLGSWPXZYDHBD-RGXNXFOYSA-N |