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PDBeChem : Molecule Descriptors
Molecule : TCI
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CYQFCXCEBYINGO-IAGOWNOFSA-N |
3 |
SMILES
|
CACTVS |
3.352 |
CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1 |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O |
5 |
Canonical SMILES
|
CACTVS |
3.352 |
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O |
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