Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC |
InChI | InChI | 1.03 | InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33) |
InChIKey | InChI | 1.03 | CEYUGMZUIYBLTQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C |
SMILES | CACTVS | 3.385 | COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5 |