種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5 |
InChI | InChI | 1.03 | InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18- |
InChIKey | InChI | 1.03 | PBZWFIHUWUZQDJ-WXZYKRPKSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5 |
SMILES | CACTVS | 3.370 | C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4 |