種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(=O)C(Sc1nc(N2CCCN(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C24H28N6O2S/c1-2-18-19(15-25)23(30-10-6-9-29(11-12-30)13-14-31)28-24(20(18)16-26)33-21(22(27)32)17-7-4-3-5-8-17/h3-5,7-8,21,31H,2,6,9-14H2,1H3,(H2,27,32)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | IHXXDZHXEBKTKE-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N |
SMILES | CACTVS | 3.385 | CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N |