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PDBeChem : Molecule Descriptors
Molecule : H4T
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2 |
2 |
InChIKey
|
InChI |
1.03 |
DGXBFJCZWBOKKO-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl |
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