種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C |
InChI | InChI | 1.03 | InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1 |
InChIKey | InChI | 1.03 | STWKSNMUKUNXDK-VXGBXAGGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C)C4)nc(N)c23 |
SMILES | CACTVS | 3.385 | C[CH]1CCc2c(C1)sc3nc(SC[CH]4CCCN(C)C4)nc(N)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCc2c(sc3c2c(nc(n3)SC[C@@H]4CCCN(C4)C)N)C1 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCc2c(sc3c2c(nc(n3)SCC4CCCN(C4)C)N)C1 |