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PDBeChem : Molecule Descriptors
Molecule : NTH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IRQUJNVGEAJGSD-KIEDKLRZSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4 |
4 |
SMILES
|
CACTVS |
3.341 |
C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34 |
|