種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1C(CCCC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c5cc6)CC7CCCN7 |
InChI | InChI | 1.03 | InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2/t29-/m0/s1 |
InChIKey | InChI | 1.03 | FHCOGWJRKLTMNQ-LJAQVGFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5 |
SMILES | CACTVS | 3.385 | C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[CH]7CCCN7)ccc6c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7 |