種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 |
InChIKey | InChI | 1.03 | XUMALORDVCFWKV-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N |