種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C |
InChI | InChI | 1.03 | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 |
InChIKey | InChI | 1.03 | VOKSWYLNZZRQPF-CCKFTAQKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C |
SMILES | CACTVS | 3.385 | C[CH]1[CH]2Cc3ccc(O)cc3[C]1(C)CCN2CC=C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C(C)C)C)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2Cc3ccc(cc3C1(CCN2CC=C(C)C)C)O |