######## Examples ######## The examples below were obtained using the CDK REST API on `MetaboCloud Web Portal`_. The input used (InChI, MOL/SDF file) were obtained from the `Human Metabolome DataBase (HMDB)`_. * **Caffeine** : HMDB0001847_ * **Cholesterol** : HMDB0000067_ * **D-Glucose** : HMDB0000122_ * **Vitamin E** : HMDB0001893_ .. _MetaboCloud Web Portal: https://metabocloud.mesocentre.uca.fr/ .. _Human Metabolome DataBase (HMDB): https://hmdb.ca/ .. _HMDB0001847: https://hmdb.ca/metabolites/HMDB0001847 .. _HMDB0000067: https://hmdb.ca/metabolites/HMDB0000067 .. _HMDB0001893: https://hmdb.ca/metabolites/HMDB0001893 .. _HMDB0000122: https://hmdb.ca/metabolites/HMDB0000122 .. note:: All examples describe below are using `POST` type request !!!! Chemical properties computing ============================= One of the functionality offer by this application is the **computing of some chemical properties** from an ``InCHI``, a ``MOL`` or a ``SDF`` of a compound. It is provided by the `/properties`_ endpoint. The properties computed are : * The **sum formula** of the molecule * The **monoisotopic mass** of the molecule * The **average mass** of the molecule * The **canonical SMILES** of the molecule * The **stereochemical SMILES** of the molecule * The **InCHI Key** of the molecule * The **LogP** of the molecule Here, some examples of output obtained after querying the ``/properties`` application endpoint. .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: InChI | *Example of the properties computing for the Caffeine from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. code-block:: json { "state": "Success", "formula": "C8H10N4O2", "monoisotopic_mass": 194.08037556, "average_mass": 194.19091739584468, "canonical_smiles": "O=C1C2=C(N=CN2C)N(C(=O)N1C)C", "stereo_smiles": "CN1C=NC2=C1C(N(C)C(N2C)=O)=O", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "logP": -0.10858213188126853, "CDK_version": "2.9" } .. tab:: MOL in plain text | *Example of the properties computing for the Caffeine from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "state": "Success", "formula": "C8H10N4O2", "monoisotopic_mass": 194.08037556, "average_mass": 194.19091739584468, "canonical_smiles": "O=C1C2=C(N=CN2C)N(C(=O)N1C)C", "stereo_smiles": "O=C1N(C(=O)N(C=2N=CN(C21)C)C)C", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "logP": -0.10858213188126564, "CDK_version": "2.9" } .. tab:: MOL file | *Example of the properties computing for the Caffeine from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. code-block:: json { "state": "Success", "formula": "C8H10N4O2", "monoisotopic_mass": 194.08037556, "average_mass": 194.1909173958447, "canonical_smiles": "O=C1C2=C(N=CN2C)N(C(=O)N1C)C", "stereo_smiles": "O=C1N(C(=O)N(C=2N=CN(C21)C)C)C", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "logP": -0.10858213188126564, "CDK_version": "2.9" } .. tab:: SDF | *Example of the properties computing for the Caffeine from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. code-block:: json { "state": "Success", "formula": "C8H10N4O2", "monoisotopic_mass": 194.08037556, "average_mass": 194.19091739584468, "canonical_smiles": "O=C1C2=C(N=CN2C)N(C(=O)N1C)C", "stereo_smiles": "O=C1N(C(=O)N(C=2N=CN(C21)C)C)C", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "logP": -0.10858213188126564, "CDK_version": "2.9" } .. tab:: Cholesterol .. tabs:: .. tab:: InChI | *Example of the properties computing for the Cholesterol from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. code-block:: json { "state": "Success", "formula": "C27H46O", "monoisotopic_mass": 386.35486609199995, "average_mass": 386.6545488168317, "canonical_smiles": "[H]C1(O)CC2=CCC3([H])C([H])(CCC4(C)C([H])(CCC43[H])C([H])(C)CCCC(C)C)C2(C)CC1", "stereo_smiles": "CC(C)CCC[C@](C)([H])[C@]1(CC[C@]2([C@@]3(CC=C4C[C@@](CC[C@]4(C)[C@]3(CC[C@]12C)[H])([H])O)[H])[H])[H]", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "logP": 7.829922800495192, "CDK_version": "2.9" } .. tab:: MOL in plain text | *Example of the properties computing for the Cholesterol from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. code-block:: json { "state": "Success", "formula": "C27H46O", "monoisotopic_mass": 386.35486609199995, "average_mass": 386.6545488168317, "canonical_smiles": "[H]C1(CCC2([H])C1(C)CCC3([H])C4(C(=CCC32[H])CC(O)CC4)C)C(C)CCCC(C)C", "stereo_smiles": "C[C@]12[C@@](CC[C@@]1([C@@H](CCCC(C)C)C)[H])([C@]3([C@@](CC2)([H])[C@]4(CC[C@@H](CC4=CC3)O)C)[H])[H]", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "logP": 7.829922800495211, "CDK_version": "2.9" } .. tab:: MOL file | *Example of the properties computing for the Cholesterol from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. code-block:: json { "state": "Success", "formula": "C27H46O", "monoisotopic_mass": 386.354866092, "average_mass": 386.6545488168317, "canonical_smiles": "[H]C1(CCC2([H])C1(C)CCC3([H])C4(C(=CCC32[H])CC(O)CC4)C)C(C)CCCC(C)C", "stereo_smiles": "C[C@]12[C@@](CC[C@@]1([C@@H](CCCC(C)C)C)[H])([C@]3([C@@](CC2)([H])[C@]4(CC[C@@H](CC4=CC3)O)C)[H])[H]", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "logP": 7.829922800495211, "CDK_version": "2.9" } .. tab:: SDF | *Example of the properties computing for the Cholesterol from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. code-block:: json { "state": "Success", "formula": "C27H46O", "monoisotopic_mass": 386.35486609199995, "average_mass": 386.6545488168317, "canonical_smiles": "[H]C1(CCC2([H])C1(C)CCC3([H])C4(C(=CCC32[H])CC(O)CC4)C)C(C)CCCC(C)C", "stereo_smiles": "C[C@]12[C@@](CC[C@@]1([C@@H](CCCC(C)C)C)[H])([C@]3([C@@](CC2)([H])[C@]4(CC[C@@H](CC4=CC3)O)C)[H])[H]", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "logP": 7.829922800495211, "CDK_version": "2.9" } .. tab:: D-Glucose .. tabs:: .. tab:: InChI | *Example of the properties computing for the D-Glucose from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. code-block:: json { "state": "Success", "formula": "C6H12O6", "monoisotopic_mass": 180.06338810399998, "average_mass": 180.15613399205387, "canonical_smiles": "[H]C1(O)OC([H])(CO)C([H])(O)C([H])(O)C1([H])O", "stereo_smiles": "C([C@]1([H])[C@]([H])([C@@]([H])([C@]([H])([C@]([H])(O)O1)O)O)O)O", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "logP": -2.40244478613786, "CDK_version": "2.9" } .. tab:: MOL in plain text | *Example of the properties computing for the D-Glucose from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "state": "Success", "formula": "C6H12O6", "monoisotopic_mass": 180.06338810399998, "average_mass": 180.15613399205387, "canonical_smiles": "OCC1OC(O)C(O)C(O)C1O", "stereo_smiles": "[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O)O", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "logP": -2.4024447861378584, "CDK_version": "2.9" } .. tab:: MOL file | *Example of the properties computing for the D-Glucose from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. code-block:: json { "state": "Success", "formula": "C6H12O6", "monoisotopic_mass": 180.06338810399998, "average_mass": 180.15613399205387, "canonical_smiles": "OCC1OC(O)C(O)C(O)C1O", "stereo_smiles": "[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O)O", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "logP": -2.4024447861378584, "CDK_version": "2.9" } .. tab:: SDF | *Example of the properties computing for the D-Glucose from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. code-block:: json { "state": "Success", "formula": "C6H12O6", "monoisotopic_mass": 180.06338810399998, "average_mass": 180.15613399205387, "canonical_smiles": "OCC1OC(O)C(O)C(O)C1O", "stereo_smiles": "[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O)O", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "logP": -2.4024447861378584, "CDK_version": "2.9" } .. tab:: Vitamin E .. tabs:: .. tab:: InChI | *Example of the properties computing for the Vitamin E from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. code-block:: json { "state": "Success", "formula": "C29H50O2", "monoisotopic_mass": 430.38108084, "average_mass": 430.70718855328033, "canonical_smiles": "[H]C(C)(CCCC(C)C)CCCC([H])(C)CCCC1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C", "stereo_smiles": "CC(C)CCC[C@@](C)(CCC[C@@](C)(CCC[C@]1(C)CCC2=C(C)C(=C(C)C(C)=C2O1)O)[H])[H]", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "logP": 10.283434138362319, "CDK_version": "2.9" } .. tab:: MOL in plain text | *Example of the properties computing for the Vitamin E from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "state": "Success", "formula": "C29H50O2", "monoisotopic_mass": 430.38108084, "average_mass": 430.70718855328033, "canonical_smiles": "OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C", "stereo_smiles": "CC1=C2C(=C(C(=C1C)O)C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "logP": 10.283434138362328, "CDK_version": "2.9" } .. tab:: MOL file | *Example of the properties computing for the Vitamin E from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (alpha-Tocopherol).mol] | **Output :** .. code-block:: json { "state": "Success", "formula": "C29H50O2", "monoisotopic_mass": 430.38108084, "average_mass": 430.70718855328033, "canonical_smiles": "OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C", "stereo_smiles": "CC1=C2C(=C(C(=C1C)O)C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "logP": 10.283434138362328, "CDK_version": "2.9" } .. tab:: SDF | *Example of the properties computing for the Vitamin E from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/properties | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (alpha-Tocopherol).sdf] | **Output :** .. code-block:: json { "state": "Success", "formula": "C29H50O2", "monoisotopic_mass": 430.38108084, "average_mass": 430.70718855328033, "canonical_smiles": "OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C", "stereo_smiles": "CC1=C2C(=C(C(=C1C)O)C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "logP": 10.283434138362328, "CDK_version": "2.9" } .. _/properties: https://metabocloud.mesocentre.uca.fr/cdk/api/swagger-ui/index.html#/cdk/computeProperties .. caution:: The result obtained for the same molecule may differed depending on the type of input used. *e.g. A MOL or SDF file gives more detailed SMILES than an InChI.* !!!! Molecular depiction =================== Another functionality offer by this application is the **depiction** of a molecule from an ``InCHI``, a ``MOL`` or a ``SDF`` of a compound. It is provided by the `/depiction/{format}`_ endpoint. It returns a image representation of the molecule in PNG or SVG format. Here, some examples of output obtained after querying the ``/depiction/{format}`` application endpoint. .. _/depiction/{format}: https://metabocloud.mesocentre.uca.fr/cdk/api/swagger-ui/index.html#/cdk/depictMolecule .. note:: The following examples are all output in PNG format. However, they still apply to SVG output. The only difference is the format indicated in the request URL with ``/depiction/svg`` instead of ``/depiction/png``. Three additional query parameters can be used in the request : * **width** : The width of the output image (px). (500 by default) * **height** : The height of the output image (px). (500 by default) * **hydrogenDisplay** : The way hydrogens are displayed. There are 3 arguments for this option. (non-chiral by default) * ``minimal`` : Suppress any explicit hydrogens * ``non-chiral`` : Suppress explicit non stereo-relevant hydrogens * ``cdk-default`` : CDK default way to display hydrogens Query parameters : Default values --------------------------------- ``width`` = 500, ``height`` = 500, ``hydrogenDisplay`` = "non-chiral" .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: InChI | *Example of the depiction for the Caffeine from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_InChI_NonChiral.png :alt: PNG representation of the Caffeine from the InChI with option by default :align: center .. tab:: MOL in plain text | *Example of the depiction for the Caffeine from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_NonChiral.png :alt: PNG representation of the Caffeine from the MOL with option by default :align: center .. tab:: MOL file | *Example of the depiction for the Caffeine from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_NonChiral.png :alt: PNG representation of the Caffeine from the MOL with option by default :align: center .. tab:: SDF | *Example of the depiction for the Caffeine from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_NonChiral.png :alt: PNG representation of the Caffeine from the SDF with option by default :align: center .. tab:: Cholesterol .. tabs:: .. tab:: InChI | *Example of the depiction for the Cholesterol from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_InChI_NonChiral.png :alt: PNG representation of the Cholesterol from the InChI with option by default :align: center .. tab:: MOL in plain text | *Example of the depiction for the Cholesterol from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_NonChiral.png :alt: PNG representation of the Cholesterol from the MOL with option by default :align: center .. tab:: MOL file | *Example of the depiction for the Cholesterol from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_NonChiral.png :alt: PNG representation of the Cholesterol from the MOL with option by default :align: center .. tab:: SDF | *Example of the depiction for the Cholesterol from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_NonChiral.png :alt: PNG representation of the Cholesterol from the SDF with option by default :align: center .. tab:: D-Glucose .. tabs:: .. tab:: InChI | *Example of the depiction for the D-Glucose from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_InChI_NonChiral.png :alt: PNG representation of the D-Glucose from the InChI with option by default :align: center .. tab:: MOL in plain text | *Example of the depiction for the D-Glucose from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_NonChiral.png :alt: PNG representation of the D-Glucose from the MOL with option by default :align: center .. tab:: MOL file | *Example of the depiction for the D-Glucose from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_NonChiral.png :alt: PNG representation of the D-Glucose from the MOL with option by default :align: center .. tab:: SDF | *Example of the depiction for the D-Glucose from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_NonChiral.png :alt: PNG representation of the D-Glucose from the SDF with option by default :align: center .. tab:: Vitamin E .. tabs:: .. tab:: InChI | *Example of the depiction for the Vitamin E from its* ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_InChI_NonChiral.png :alt: PNG representation of the Vitamin E from the InChI with option by default :align: center .. tab:: MOL in plain text | *Example of the depiction for the Vitamin E from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_NonChiral.png :alt: PNG representation of the Vitamin E from the MOL with option by default :align: center .. tab:: MOL file | *Example of the depiction for the Vitamin E from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (Vitamin E).mol] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_NonChiral.png :alt: PNG representation of the Vitamin E from the MOL with option by default :align: center .. tab:: SDF | *Example of the depiction for the Vitamin E from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (Vitamin E).sdf] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_NonChiral.png :alt: PNG representation of the Vitamin E from the SDF with option by default :align: center Query parameters : Minimal display of hydrogens ----------------------------------------------- ``width`` = 500, ``height`` = 500, ``hydrogenDisplay`` = "minimal" .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: InChI | *Example of the depiction for the Caffeine from its* ``InChI`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_InChI_Minimal.png :alt: PNG representation of the Caffeine from the InChI with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Caffeine from its* ``MOL in plain text`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Minimal.png :alt: PNG representation of the Caffeine from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL file | *Example of the depiction for the Caffeine from its* ``MOL file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Minimal.png :alt: PNG representation of the Caffeine from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: SDF | *Example of the depiction for the Caffeine from its* ``SDF file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Minimal.png :alt: PNG representation of the Caffeine from the SDF with hydrogenDisplay option set to "minimal" :align: center .. tab:: Cholesterol .. tabs:: .. tab:: InChI | *Example of the depiction for the Cholesterol from its* ``InChI`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_InChI_Minimal.png :alt: PNG representation of the Cholesterol from the InChI with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Cholesterol from its* ``MOL in plain text``with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Minimal.png :alt: PNG representation of the Cholesterol from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL file | *Example of the depiction for the Cholesterol from its* ``MOL file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Minimal.png :alt: PNG representation of the Cholesterol from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: SDF | *Example of the depiction for the Cholesterol from its* ``SDF file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Minimal.png :alt: PNG representation of the Cholesterol from the SDF with hydrogenDisplay option set to "minimal" :align: center .. tab:: D-Glucose .. tabs:: .. tab:: InChI | *Example of the depiction for the D-Glucose from its* ``InChI`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_InChI_Minimal.png :alt: PNG representation of the D-Glucose from the InChI with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL in plain text | *Example of the depiction for the D-Glucose from its* ``MOL in plain text`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Minimal.png :alt: PNG representation of the D-Glucose from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL file | *Example of the depiction for the D-Glucose from its* ``MOL file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Minimal.png :alt: PNG representation of the D-Glucose from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: SDF | *Example of the depiction for the D-Glucose from its* ``SDF file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Minimal.png :alt: PNG representation of the D-Glucose from the SDF with hydrogenDisplay option set to "minimal" :align: center .. tab:: Vitamin E .. tabs:: .. tab:: InChI | *Example of the depiction for the Vitamin E from its* ``InChI`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_InChI_Minimal.png :alt: PNG representation of the Vitamin E from the InChI with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Vitamin E from its* ``MOL in plain text`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Minimal.png :alt: PNG representation of the Vitamin E from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: MOL file | *Example of the depiction for the Vitamin E from its* ``MOL file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (Vitamin E).mol] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Minimal.png :alt: PNG representation of the Vitamin E from the MOL with hydrogenDisplay option set to "minimal" :align: center .. tab:: SDF | *Example of the depiction for the Vitamin E from its* ``SDF file`` with a minimum of hydrogens displayed | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=minimal | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (Vitamin E).sdf] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Minimal.png :alt: PNG representation of the Vitamin E from the SDF with hydrogenDisplay option set to "minimal" :align: center Query parameters : Default way of CDK to display hydrogens ---------------------------------------------------------- ``width`` = 500, ``height`` = 500, ``hydrogenDisplay`` = "cdk-default" .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: InChI | *Example of the depiction for the Caffeine from its* ``InChI`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_InChI_Default.png :alt: PNG representation of the Caffeine from the InChI with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Caffeine from its* ``MOL in plain text`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Default.png :alt: PNG representation of the Caffeine from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL file | *Example of the depiction for the Caffeine from its* ``MOL file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Default.png :alt: PNG representation of the Caffeine from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: SDF | *Example of the depiction for the Caffeine from its* ``SDF file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. image:: images/depiction/Caffeine/Caffeine_MOL-SDF_Default.png :alt: PNG representation of the Caffeine from the SDF with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: Cholesterol .. tabs:: .. tab:: InChI | *Example of the depiction for the Cholesterol from its* ``InChI`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_InChI_Default.png :alt: PNG representation of the Cholesterol from the InChI with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Cholesterol from its* ``MOL in plain text`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Default.png :alt: PNG representation of the Cholesterol from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL file | *Example of the depiction for the Cholesterol from its* ``MOL file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Default.png :alt: PNG representation of the Cholesterol from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: SDF | *Example of the depiction for the Cholesterol from its* ``SDF file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. image:: images/depiction/Cholesterol/Cholesterol_MOL-SDF_Default.png :alt: PNG representation of the Cholesterol from the SDF with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: D-Glucose .. tabs:: .. tab:: InChI | *Example of the depiction for the D-Glucose from its* ``InChI`` with a the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_InChI_Default.png :alt: PNG representation of the D-Glucose from the InChI with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL in plain text | *Example of the depiction for the D-Glucose from its* ``MOL in plain text`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Default.png :alt: PNG representation of the D-Glucose from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL file | *Example of the depiction for the D-Glucose from its* ``MOL file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Default.png :alt: PNG representation of the D-Glucose from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: SDF | *Example of the depiction for the D-Glucose from its* ``SDF file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. image:: images/depiction/D-Glucose/D-Glucose_MOL-SDF_Default.png :alt: PNG representation of the D-Glucose from the SDF with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: Vitamin E .. tabs:: .. tab:: InChI | *Example of the depiction for the Vitamin E from its* ``InChI`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_InChI_Default.png :alt: PNG representation of the Vitamin E from the InChI with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL in plain text | *Example of the depiction for the Vitamin E from its* ``MOL in plain text`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Default.png :alt: PNG representation of the Vitamin E from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: MOL file | *Example of the depiction for the Vitamin E from its* ``MOL file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (Vitamin E).mol] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Default.png :alt: PNG representation of the Vitamin E from the MOL with hydrogenDisplay option set to "cdk-default" :align: center .. tab:: SDF | *Example of the depiction for the Vitamin E from its* ``SDF file`` with the default way of CDK to display hydrogens | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/depiction/png?hydrogenDisplay=cdk-default | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (Vitamin E).sdf] | **Output :** .. image:: images/depiction/VitaminE/VitaminE_MOL-SDF_Default.png :alt: PNG representation of the Vitamin E from the SDF with hydrogenDisplay option set to "cdk-default" :align: center .. caution:: When an InChI is used as input, the molecule is only depict in 2D (flat) by default when the parameter displayHydrogen is not filled. !!!! Molecular structural format conversion ====================================== The last functionality offer by this application is the **conversion** of a molecular structural representation format into another. It is provided by the `/conversion/{format}`_ endpoint. It can convert a InChI, a MOL or a SDF format into a InChI, an InChI Key, a MOL or a SDF format. Here, some examples of output obtained after querying the ``/conversion/{format}`` application endpoint. .. _/conversion/{format}: https://metabocloud.mesocentre.uca.fr/cdk/api/swagger-ui/index.html#/cdk/convertMolecule .. caution:: When a molecular structural representation format is converted into a ``SDF format``, another parameter than the input is required in the request body. It is the ``properties`` parameter which takes a string as argument following a specific structure. It must have one property by line following the structure "key : value". Example : .. code-block:: text name : Caffeine formula : C8H10N4O2 inchi : InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 inchikey : RYYVLZVUVIJVGH-UHFFFAOYSA-N Converting from InChI, MOL and SDF to InChi, InChI Key, MOL and SDF ------------------------------------------------------------------- .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: InChI .. tabs:: .. tab:: InChI Key | *Example of the conversion for the Caffeine from its* ``InChI`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. code-block:: text RYYVLZVUVIJVGH-UHFFFAOYSA-N .. tab:: MOL | *Example of the conversion for the Caffeine from its* ``InChI`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] | **Output :** .. code-block:: text CDK 0117241016 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 M END .. tab:: SDF | *Example of the conversion for the Caffeine from its* ``InChI`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3] properties=[name : Caffeine formula : C8H10N4O2 inchi : InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 inchikey : RYYVLZVUVIJVGH-UHFFFAOYSA-N] | **Output :** .. code-block:: text CDK 0117241027 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 M END > Caffeine > C8H10N4O2 > InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > RYYVLZVUVIJVGH-UHFFFAOYSA-N $$$$ .. tab:: MOL in plain text .. tabs:: .. tab:: InChI | *Example of the conversion for the Caffeine from its* ``MOL in plain text`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. code-block:: text InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 .. tab:: InChI Key | *Example of the conversion for the Caffeine from its* ``MOL in plain text`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. code-block:: text RYYVLZVUVIJVGH-UHFFFAOYSA-N .. tab:: SDF | *Example of the conversion for the Caffeine from its* ``MOL in plain text`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] properties=[name : Caffeine formula : C8H10N4O2 inchi : InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 inchikey : RYYVLZVUVIJVGH-UHFFFAOYSA-N] | **Output :** .. code-block:: text C8H10N4O2 CDK 01172410413D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2630 0.0434 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.4393 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.8096 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -1.4106 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.7289 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.3341 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.5009 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.7060 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.7482 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.6157 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.1125 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 1.3589 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.7009 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.1145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0466 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -2.5519 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -2.5496 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -3.1985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.1458 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.1425 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 3.2631 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -2.0485 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -2.0531 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -0.7428 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 11 2 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > Caffeine > C8H10N4O2 > InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > RYYVLZVUVIJVGH-UHFFFAOYSA-N $$$$ .. tab:: MOL file .. tabs:: .. tab:: InChI | *Example of the conversion for the Caffeine from its* ``MOL file`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. code-block:: text InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 .. tab:: InChI Key | *Example of the conversion for the Caffeine from its* ``MOL file`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. code-block:: text RYYVLZVUVIJVGH-UHFFFAOYSA-N .. tab:: SDF | *Example of the conversion for the Caffeine from its* ``MOL file`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] properties=[name : Caffeine formula : C8H10N4O2 inchi : InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 inchikey : RYYVLZVUVIJVGH-UHFFFAOYSA-N] | **Output :** .. code-block:: text C8H10N4O2 CDK 01172410413D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2630 0.0434 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.4393 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.8096 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -1.4106 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.7289 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.3341 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.5009 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.7060 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.7482 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.6157 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.1125 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 1.3589 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.7009 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.1145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0466 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -2.5519 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -2.5496 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -3.1985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.1458 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.1425 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 3.2631 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -2.0485 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -2.0531 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -0.7428 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 11 2 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > Caffeine > C8H10N4O2 > InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > RYYVLZVUVIJVGH-UHFFFAOYSA-N $$$$ .. tab:: SDF .. tabs:: .. tab:: InChI | *Example of the conversion for the Caffeine from its* ``SDF`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. code-block:: text InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 .. tab:: InChI Key | *Example of the conversion for the Caffeine from its* ``SDF`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. code-block:: text RYYVLZVUVIJVGH-UHFFFAOYSA-N .. tab:: MOL | *Example of the conversion for the Caffeine from its* ``SDF`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. code-block:: text Caffeine C8H10N4O2 CDK 01172410533D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2630 0.0434 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.4393 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.8096 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -1.4106 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.7289 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.3341 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.5009 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.7060 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.7482 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.6157 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.1125 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 1.3589 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.7009 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.1145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0466 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -2.5519 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -2.5496 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -3.1985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.1458 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.1425 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 3.2631 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -2.0485 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -2.0531 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -0.7428 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 11 2 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END .. tab:: Cholesterol .. tabs:: .. tab:: InChI .. tabs:: .. tab:: InChI Key | *Example of the conversion for the Cholesterol from its* ``InChI`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. code-block:: text HVYWMOMLDIMFJA-DPAQBDIFSA-N .. tab:: MOL | *Example of the conversion for the Cholesterol from its* ``InChI`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] | **Output :** .. code-block:: text CDK 0118240952 34 37 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 29 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 30 1 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 32 1 0 0 0 0 23 27 1 0 0 0 0 24 33 1 0 0 0 0 24 27 1 0 0 0 0 25 34 1 0 0 0 0 25 26 1 0 0 0 0 M END .. tab:: SDF | *Example of the conversion for the Cholesterol from its* ``InChI`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1] properties=[name : Cholesterol formula : C27H46O inchi : InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 inchikey : HVYWMOMLDIMFJA-DPAQBDIFSA-N] | **Output :** .. code-block:: text CDK 0118240950 34 37 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 29 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 30 1 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 32 1 0 0 0 0 23 27 1 0 0 0 0 24 33 1 0 0 0 0 24 27 1 0 0 0 0 25 34 1 0 0 0 0 25 26 1 0 0 0 0 M END > Cholesterol > C27H46O > InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > HVYWMOMLDIMFJA-DPAQBDIFSA-N $$$$ .. tab:: MOL in plain text .. tabs:: .. tab:: InChI | *Example of the conversion for the Cholesterol from its* ``MOL in plain text`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. code-block:: text InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Cholesterol from its* ``MOL in plain text`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. code-block:: text HVYWMOMLDIMFJA-DPAQBDIFSA-N .. tab:: SDF | *Example of the conversion for the Cholesterol from its* ``MOL in plain text`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] properties=[name : Cholesterol formula : C27H46O inchi : InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 inchikey : HVYWMOMLDIMFJA-DPAQBDIFSA-N] | **Output :** .. code-block:: text CDK 01182410092D 32 35 0 0 0 0 0 0 0 0999 V2000 9999.9766 0000.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8379 9999.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6953 9997.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5508 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2637 9999.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9766 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9997.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.2637 0000.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9999.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2637 9998.5742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5508 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2656 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9785 9999.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9785 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0000.7627 9998.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.2480 9999.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.7627 0000.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0000.7627 0000.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0001.4785 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.1924 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.9082 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0004.3369 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.0488 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.4785 0000.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > Cholesterol > C27H46O > InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > HVYWMOMLDIMFJA-DPAQBDIFSA-N $$$$ .. tab:: MOL file .. tabs:: .. tab:: InChI | *Example of the conversion for the Cholesterol from its* ``MOL file`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. code-block:: text InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Cholesterol from its* ``MOL file`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. code-block:: text HVYWMOMLDIMFJA-DPAQBDIFSA-N .. tab:: SDF | *Example of the conversion for the Cholesterol from its* ``MOL file`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] properties=[name : Cholesterol formula : C27H46O inchi : InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 inchikey : HVYWMOMLDIMFJA-DPAQBDIFSA-N] | **Output :** .. code-block:: text CDK 01182410162D 32 35 0 0 0 0 0 0 0 0999 V2000 9999.9766 0000.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8379 9999.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6953 9997.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5508 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2637 9999.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9766 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9997.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.2637 0000.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9999.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2637 9998.5742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5508 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2656 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9785 9999.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9785 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0000.7627 9998.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.2480 9999.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.7627 0000.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0000.7627 0000.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0001.4785 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.1924 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.9082 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0004.3369 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.0488 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.4785 0000.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > Cholesterol > C27H46O > InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > HVYWMOMLDIMFJA-DPAQBDIFSA-N $$$$ .. tab:: SDF .. tabs:: .. tab:: InChI | *Example of the conversion for the Cholesterol from its* ``SDF`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. code-block:: text InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Caffeine from its* ``SDF`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. code-block:: text HVYWMOMLDIMFJA-DPAQBDIFSA-N .. tab:: MOL | *Example of the conversion for the Cholesterol from its* ``SDF`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. code-block:: text CDK 01182410152D 32 35 0 0 0 0 0 0 0 0999 V2000 9999.9766 0000.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8379 9999.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6953 9997.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5508 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2637 9999.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9766 9998.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4092 9997.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8389 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.2637 0000.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9999.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5488 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2637 9998.5742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5508 9997.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2656 9997.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9785 9999.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9785 9998.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0000.7627 9998.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.2480 9999.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.7627 0000.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0000.7627 0000.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0001.4785 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.1924 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0002.9082 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0004.3369 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0003.6240 0000.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0000.0488 0001.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0001.4785 0000.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END .. tab:: D-Glucose .. tabs:: .. tab:: InChI .. tabs:: .. tab:: InChI Key | *Example of the conversion for the D-Glucose from its* ``InChI`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. code-block:: text WQZGKKKJIJFFOK-VFUOTHLCSA-N .. tab:: MOL | *Example of the conversion for the D-Glucose from its* ``InChI`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] | **Output :** .. code-block:: text CDK 0118241033 17 17 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END .. tab:: SDF | *Example of the conversion for the D-Glucose from its* ``InChI`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1] properties=[name : D-Glucose formula : C6H12O6 inchi : InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 inchikey : WQZGKKKJIJFFOK-VFUOTHLCSA-N] | **Output :** .. code-block:: text CDK 0118241031 17 17 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > D-Glucose > C6H12O6 > InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 > WQZGKKKJIJFFOK-VFUOTHLCSA-N $$$$ .. tab:: MOL in plain text .. tabs:: .. tab:: InChI | *Example of the conversion for the D-Glucose from its* ``MOL in plain text`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. code-block:: text InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the D-Glucose from its* ``MOL in plain text`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. code-block:: text WQZGKKKJIJFFOK-VFUOTHLCSA-N .. tab:: SDF | *Example of the conversion for the D-Glucose from its* ``MOL in plain text`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] properties=[name : D-Glucose formula : C6H12O6 inchi : InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 inchikey : WQZGKKKJIJFFOK-VFUOTHLCSA-N] | **Output :** .. code-block:: text CDK 01182410282D 12 12 0 0 1 0 0 0 0 0999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END > D-Glucose > C6H12O6 > InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 > WQZGKKKJIJFFOK-VFUOTHLCSA-N $$$$ .. tab:: MOL file .. tabs:: .. tab:: InChI | *Example of the conversion for the D-Glucose from its* ``MOL file`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. code-block:: text InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the D-Glucose from its* ``MOL file`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. code-block:: text WQZGKKKJIJFFOK-VFUOTHLCSA-N .. tab:: SDF | *Example of the conversion for the D-Glucose from its* ``MOL file`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] properties=[name : D-Glucose formula : C6H12O6 inchi : InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 inchikey : WQZGKKKJIJFFOK-VFUOTHLCSA-N] | **Output :** .. code-block:: text CDK 01182410252D 12 12 0 0 1 0 0 0 0 0999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END > D-Glucose > C6H12O6 > InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 > WQZGKKKJIJFFOK-VFUOTHLCSA-N $$$$ .. tab:: SDF .. tabs:: .. tab:: InChI | *Example of the conversion for the D-Glucose from its* ``SDF`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. code-block:: text InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the D-Glucose from its* ``SDF`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. code-block:: text WQZGKKKJIJFFOK-VFUOTHLCSA-N .. tab:: MOL | *Example of the conversion for the D-Glucose from its* ``SDF`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. code-block:: text CDK 01182410172D 12 12 0 0 1 0 0 0 0 0999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END .. tab:: Vitamin E .. tabs:: .. tab:: InChI .. tabs:: .. tab:: InChI Key | *Example of the conversion for the Vitamin E from its* ``InChI`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. code-block:: text GVJHHUAWPYXKBD-IEOSBIPESA-N .. tab:: MOL | *Example of the conversion for the Vitamin E from its* ``InChI`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] | **Output :** .. code-block:: text CDK 0118241107 33 34 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 M END .. tab:: SDF | *Example of the conversion for the Vitamin E from its* ``InChI`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: inchi=[InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1] properties=[name : Vitamin E formula : C29H50O2 inchi : InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 inchikey : GVJHHUAWPYXKBD-IEOSBIPESA-N] | **Output :** .. code-block:: text CDK 0118241105 33 34 0 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 M END > Vitamin E > C29H50O2 > InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 > GVJHHUAWPYXKBD-IEOSBIPESA-N $$$$ .. tab:: MOL in plain text .. tabs:: .. tab:: InChI | *Example of the conversion for the Vitamin E from its* ``MOL in plain text`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. code-block:: text InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Vitamin E from its* ``MOL in plain text`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. code-block:: text GVJHHUAWPYXKBD-IEOSBIPESA-N .. tab:: SDF | *Example of the conversion for the Vitamin E from its* ``MOL in plain text`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] properties=[name : Vitamin E formula : C29H50O2 inchi : InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 inchikey : GVJHHUAWPYXKBD-IEOSBIPESA-N] | **Output :** .. code-block:: text CDK 01182411022D 31 32 0 0 0 0 0 0 0 0999 V2000 9966.5254 9973.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0879 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8018 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2285 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9424 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6572 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0869 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7998 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5137 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9424 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9971.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9970.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5254 9969.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9972.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2363 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9972.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2363 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END > Vitamin E > C29H50O2 > InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 > GVJHHUAWPYXKBD-IEOSBIPESA-N $$$$ .. tab:: MOL file .. tabs:: .. tab:: InChI | *Example of the conversion for the Vitamin E from its* ``MOL file`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (alpha-Tocopherol).mol] | **Output :** .. code-block:: text InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Vitamin E from its* ``MOL file`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (alpha-Tocopherol).mol] | **Output :** .. code-block:: text GVJHHUAWPYXKBD-IEOSBIPESA-N .. tab:: SDF | *Example of the conversion for the Vitamin E from its* ``MOL file`` in ``SDF`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (alpha-Tocopherol).mol] properties=[name : Vitamin E formula : C29H50O2 inchi : InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 inchikey : GVJHHUAWPYXKBD-IEOSBIPESA-N] | **Output :** .. code-block:: text CDK 01182410592D 31 32 0 0 0 0 0 0 0 0999 V2000 9966.5254 9973.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0879 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8018 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2285 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9424 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6572 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0869 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7998 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5137 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9424 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9971.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9970.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5254 9969.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9972.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2363 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9972.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2363 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END > Vitamin E > C29H50O2 > InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 > GVJHHUAWPYXKBD-IEOSBIPESA-N $$$$ .. tab:: SDF .. tabs:: .. tab:: InChI | *Example of the conversion for the Vitamin E from its* ``SDF`` in ``InChI`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchi | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (alpha-Tocopherol).sdf] | **Output :** .. code-block:: text InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 .. tab:: InChI Key | *Example of the conversion for the Vitamin E from its* ``SDF`` in ``InChI Key`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/inchikey | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (alpha-Tocopherol).sdf] | **Output :** .. code-block:: text GVJHHUAWPYXKBD-IEOSBIPESA-N .. tab:: MOL | *Example of the conversion for the Vitamin E from its* ``SDF`` in ``MOL`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/mol | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (alpha-Tocopherol).sdf] | **Output :** .. code-block:: text CDK 01182410522D 31 32 0 0 0 0 0 0 0 0999 V2000 9966.5254 9973.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0879 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8018 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2285 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9424 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6572 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.8945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0869 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7998 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5137 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9424 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2285 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3711 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5156 9971.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3740 9971.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9972.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0977 9970.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5254 9969.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9972.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9482 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2363 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9972.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8115 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5244 9970.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2363 9971.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END Converting from SDF to SDF -------------------------- This functionality can be used to modify a SDF file of a molecule by converting this format into a SDF format which enables to add or update properties. *Example with the Caffeine :* **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/cdk/conversion/sdf **Request body :** Content-Type : ``multipart/form-data`` .. code-block:: text sdf=[HMDB0001847 (Caffeine).sdf] properties=[name : Le nouveau nom de la Caffeine stereo smiles : C=1(N(C([H])([H])[H])C=2C(=O)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])C2N1)[H] canonical smiles : [H]C1=NC2=C(C(=O)N(C(=O)N2C([H])([H])[H])C([H])([H])[H])N1C([H])([H])[H]] **Output :** .. code-block:: text Caffeine C8H10N4O2 CDK 01172416313D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2630 0.0434 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.4393 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.8096 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -1.4106 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.7289 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.3341 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.5009 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.7060 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.7482 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.6157 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.1125 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 1.3589 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.7009 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.1145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0466 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -2.5519 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -2.5496 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -3.1985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.1458 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.1425 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 3.2631 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -2.0485 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -2.0531 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -0.7428 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 11 2 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > PFc000015 > https://demo.peakforest.org/webapp/ > Le nouveau nom de la Caffeine > 3 > 1,3,7-Trimethylpurine-2,6-Dione; 1,3,7-Trimethylxanthine; 1,3,7-Trimethyl-2,6-Dioxopurine; 1-Methyltheobromine; Guaranine; 7-Methyltheophylline; Theine; > 1,3,7-Trimethyl-3,7-Dihydro-1H-Purine-2,6-Dione > C8H10N4O2 > 194.19060000000002 > 194.08037558 > -0.54 > Cn1cnc2c1c(=O)n(C)c(=O)n2C > InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > RYYVLZVUVIJVGH-UHFFFAOYSA-N > 2519 > C07481; > CHEBI:27732 > HMDB0001847 > > > 58-08-2:Sigma-Aldrich:27600; > true > > > > https://demo.peakforest.org/webapp/PFs000299; https://demo.peakforest.org/webapp/PFs000308; https://demo.peakforest.org/webapp/PFs000309; https://demo.peakforest.org/webapp/PFs000585; > C=1(N(C([H])([H])[H])C=2C(=O)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])C2N1)[H] > [H]C1=NC2=C(C(=O)N(C(=O)N2C([H])([H])[H])C([H])([H])[H])N1C([H])([H])[H] $$$$ .. note:: You can observe than the ``NAME`` field has been updated and that two new fields ``STEREO_SMILES`` and ``CANONICAL_SMILES`` has been added.