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PDBeChem : Molecule Descriptors
Molecule : ZPN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KNEMNZWQWFRUIB-KZVIXHMTSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(/C=C\C=C\C)NC(O)C1OC(=O)C=CC=C(CC(=O)CCCC2OC(C=C(C)C1)CC(=C)/C2)C |
4 |
SMILES
|
CACTVS |
3.370 |
CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CC(=C)C[CH](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2CC(=C)C[C@H](CCCC(=O)CC(=C\C=C\C(=O)O1)/C)O2)/C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CC(=C)C[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O |
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