種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12 |
InChI | InChI | 1.06 | InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1 |
InChIKey | InChI | 1.06 | BYJKVECBNPFLPT-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@@H](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N |
SMILES | CACTVS | 3.385 | NC(=O)[CH](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](C#N)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)N |