Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5 |
InChI | InChI | 1.03 | InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1 |
InChIKey | InChI | 1.03 | WRJSBPQWADEDBH-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N |
SMILES | CACTVS | 3.385 | N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6 |