種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C5N=Cc4c5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4 |
InChI | InChI | 1.03 | InChI=1S/C20H19ClN6OS/c1-2-14-16(21)15-17(24-14)25-20(26-18(15)27-6-5-11(22)9-27)29-12-4-3-10-8-23-19(28)13(10)7-12/h3-4,7-8,11H,2,5-6,9,22H2,1H3,(H,24,25,26)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | MFHNBYVWNDLIQC-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl |
SMILES | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl |