![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : HMT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HYFHYPWGAURHIV-JFIAXGOJSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(OC)CC(O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCOc2c3)C45)CCCC(O)(C)C |
4 |
SMILES
|
CACTVS |
3.341 |
COC(=O)C[C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4OCOc4cc3CCN5CCC[C]25C=C1OC |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CC[N@@]5[C@@]2(CCC5)C=C1OC)OCO4)O)O |
|