Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1 |
SMILES | CACTVS | 3.341 | CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C |
InChI | InChI | 1.03 | InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | YPYWONAECUVKHY-MRXNPFEDSA-N |