Template:Infobox drug/testcases5

ID's
Clinical data
ATC code	J01XX08 (WHO) ;
Identifiers
CAS Number	165800-03-3;
PubChem CID	4091;
PubChem SID	10099;
ChemSpider	390139;
UNII	ISQ9I6J12J;
KEGG	D00947 ;
ChEBI	CHEBI:127;
ChEMBL	ChEMBL126;
NIAID ChemDB	070944;
PDB ligand	ZLD (PDBe, RCSB PDB);
Chemical and physical data
3D model (JSmol)	Interactive image;
	SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3;
	InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 ; Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N ;
	(what is this?) (verify)

Valganciclovir
Identifiers
CAS Number	175865-60-8;
PubChem CID	135413535;
IUPHAR/BPS	4716;
DrugBank	DB01610;
ChemSpider	57721;
UNII	GCU97FKN3R;
KEGG	D02495; [test]: D03256;
ChEMBL	ChEMBL1201314;
NIAID ChemDB	032967;
PDB ligand	F9E (PDBe, RCSB PDB); [test]: TYL (PDBe, RCSB PDB);
Chemical and physical data
3D model (JSmol)	Interactive image;
	SMILES O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C;
	InChI InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1; Key:WPVFJKSGQUFQAP-GKAPJAKFSA-N;

Valganciclovir
Identifiers
CAS Number	175865-60-8;
PubChem CID	135413535;
IUPHAR/BPS	4716;
DrugBank	DB01610;
ChemSpider	57721;
UNII	GCU97FKN3R;
KEGG	D02495; [test]: D03256;
ChEMBL	ChEMBL1201314;
NIAID ChemDB	032967;
PDB ligand	F9E (PDBe, RCSB PDB); [test]: TYL (PDBe, RCSB PDB);
Chemical and physical data
3D model (JSmol)	Interactive image;
	SMILES O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C;
	InChI InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1; Key:WPVFJKSGQUFQAP-GKAPJAKFSA-N;

This is the template test cases page for the sandbox of Template:Infobox drug. Purge this page to update the examples.
If there are many examples of a complicated template, later ones may break due to limits in MediaWiki; see the HTML comment "NewPP limit report" in the rendered page.
You can also use Special:ExpandTemplates to examine the results of template uses.
You can test how this page looks in the different skins and parsers with these links:

v t e Infobox drug development (Drugbox - talk central, overview, sandboxes, testcases) WT:PHARM
`/sandbox:` {{Drugbox}} · e {{title}} · e · src {{licence}} · e · src {{legal}} · e · src {{pregcat}} · e · src {{molarmass}} · e · src {{mab source}} · e · src {{localINNvar}} · e · src {{maint cat}} · e · src {{fmtATC}} · e · src /format · Infobox drug/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit) FDA-2023 {{Infobox drug/doc/FDA-2023}} · /testcases-FDA -- 2023 · /sandbox2 parameters Full parameter list (edit) · Type-conditional sections TPU cats:Category:Infobox drug tracking categories (32): Category:Pages using infobox drug with unknown parameters (11) · Parameter usage report cat:IBdrug templates · cat:Templates used in IBdrug testcases (m view): Template:Infobox drug/testcases -- General /testcases2 -- titles, licence, EMA /testcases3 -- pregcat, legal, licence, PLLR, ATC; Wikidata /testcases4 -- chem formula, mab /testcases5 -- identifiers, second id's /testcases6 -- all up /testcases7images -- images /testcases8 -- type, titles /testcases9 -- order variants, container_only /testcases10 -- pharmacokinetic, localINN (2017) has (data page) -- is a redirect /testcases11 -- hormone, gene therapy (2018), has (data page) /testcases-FDA -- FDA 2023 /testcases-warning -- warning box(es) RC recent changes Chem+Drugbox templates · Drugbox transclusions Module:TemplatePar bot Settings.css · Settings/sandbox · {{cascite}} chembox {{Chem/dev/nav}} · {{Chembox}} Infobox drug class/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit) `Purge`

Drugbank

URl change 2021-01-27

Infobox drug/formatDrugBank/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit)

DrugBank/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit)

UNII

Dec 2020: talk [1]

Aspirin R16CO5Y76E

{{Infobox drug/formatUNII}} (edit talk history links # /subpages /doc /doc edit /sbox /sbox diff /test)

R16CO5Y76E

sandbox: R16CO5Y76E

PDB ligand

Oct 2020, Template_talk:Infobox_drug#PDB

Side by side comparison

KEGG

Side by side comparison

ID's
Clinical data
ATC code	J01XX08 (WHO)
Identifiers
CAS Number	165800-03-3
PubChem CID	4091
PubChem SID	10099
ChemSpider	390139
UNII	ISQ9I6J12J
KEGG	D00947^Y
ChEBI	CHEBI:127
ChEMBL	ChEMBL126
NIAID ChemDB	070944
PDB ligand	ZLD (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y
^NY (what is this?) (verify)

Test 1

Side by side comparison

ID's
Clinical data
ATC code	J01XX08 (WHO)
Identifiers
CAS Number	165800-03-3^Y
PubChem CID	4091
PubChem SID	10099
DrugBank	DB00601^N
ChemSpider	390139^Y
UNII	ISQ9I6J12J
KEGG	D00947^Y
ChEBI	CHEBI:127^Y[EBI2]
ChEMBL	ChEMBL126^Y[EBI1]
NIAID ChemDB	070944
PDB ligand	ZLD (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y
^NY (what is this?) (verify)

ID's
Clinical data
ATC code	J01XX08 (WHO)
Identifiers
CAS Number	165800-03-3^Y
PubChem CID	4091
PubChem SID	10099
DrugBank	DB00601^N
ChemSpider	390139^Y
UNII	ISQ9I6J12J
KEGG	D00947^Y
ChEBI	CHEBI:127^Y[EBI2]
ChEMBL	ChEMBL126^Y[EBI1]
NIAID ChemDB	070944
PDB ligand	ZLD (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y
^NY (what is this?) (verify)

id's indexed <blank>,2 with index 0, 2

Purge

Side by side comparison

ID's with index2_label
Clinical data
ATC code	ix0: J01XX08 (WHO) ix2: J02XX02 (WHO)
Identifiers
IUPAC name Aaa
	ix0: Some general note about index_label ix2: Some general note about index2_label
CAS Number	ix0: 165800-03-3^Y ix2: 165800-03-2
PubChem CID	ix0: 4091 ix2: 4092
PubChem SID	ix0: 10099
IUPHAR/BPS	ix0: 1133 ix2: 1132
DrugBank	ix0: DB00601^N ix2: DB00602
ChemSpider	ix0: 390139^Y ix2: 390132
UNII	ix0: ISQ9I6J12J ix2: ISQ9I6J122
KEGG	ix0: D00947^Y ix2: D00942
ChEBI	ix0: CHEBI:127^Y[EBI2] ix2: CHEBI:1272
ChEMBL	ix0: ChEMBL126^Y[EBI1] ix2: ChEMBL1262
NIAID ChemDB	ix0: 070944 ix2: 070922
PDB ligand	ix0: ZLD (PDBe, RCSB PDB) ix2: ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	ix0: Interactive image ix2: Interactive image
SMILES ix0: O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 ix2: O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI ix0: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y ix2: InChI=1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:22ZROVQLWOKYKF-ZDUSSCGKSA-2

ID's with index2_label
Clinical data
ATC code	ix0: J01XX08 (WHO) ix2: J02XX02 (WHO)
Identifiers
IUPAC name Aaa
	ix0: Some general note about index_label ix2: Some general note about index2_label
CAS Number	ix0: 165800-03-3^Y ix2: 165800-03-2
PubChem CID	ix0: 4091 ix2: 4092
PubChem SID	ix0: 10099
IUPHAR/BPS	ix0: 1133 ix2: 1132
DrugBank	ix0: DB00601^N ix2: DB00602
ChemSpider	ix0: 390139^Y ix2: 390132
UNII	ix0: ISQ9I6J12J ix2: ISQ9I6J122
KEGG	ix0: D00947^Y ix2: D00942
ChEBI	ix0: CHEBI:127^Y[EBI2] ix2: CHEBI:1272
ChEMBL	ix0: ChEMBL126^Y[EBI1] ix2: ChEMBL1262
NIAID ChemDB	ix0: 070944 ix2: 070922
PDB ligand	ix0: ZLD (PDBe, RCSB PDB) ix2: ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	ix0: Interactive image ix2: Interactive image
SMILES ix0: O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 ix2: O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI ix0: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y ix2: InChI=1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:22ZROVQLWOKYKF-ZDUSSCGKSA-2

index-2

Purge

Side by side comparison

ID's with index2_label
Clinical data
ATC code	J01XX08 (WHO) J02XX02 (WHO)
Identifiers
IUPAC name Aaa
CAS Number	165800-03-3^Y 165800-03-2
PubChem CID	4091 4092
PubChem SID	10099
IUPHAR/BPS	1133 1132
DrugBank	DB00601^N DB00602
ChemSpider	390139^Y 390132
UNII	ISQ9I6J12J ISQ9I6J122
KEGG	D00947^Y D00942
ChEBI	CHEBI:127^Y[EBI2] CHEBI:1272
ChEMBL	ChEMBL126^Y[EBI1] ChEMBL1262
NIAID ChemDB	070944 070922
PDB ligand	ZLD (PDBe, RCSB PDB) ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Interactive image Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y InChI=1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:22ZROVQLWOKYKF-ZDUSSCGKSA-2

ID's with index2_label
Clinical data
ATC code	J01XX08 (WHO) J02XX02 (WHO)
Identifiers
IUPAC name Aaa
CAS Number	165800-03-3^Y 165800-03-2
PubChem CID	4091 4092
PubChem SID	10099
IUPHAR/BPS	1133 1132
DrugBank	DB00601^N DB00602
ChemSpider	390139^Y 390132
UNII	ISQ9I6J12J ISQ9I6J122
KEGG	D00947^Y D00942
ChEBI	CHEBI:127^Y[EBI2] CHEBI:1272
ChEMBL	ChEMBL126^Y[EBI1] ChEMBL1262
NIAID ChemDB	070944 070922
PDB ligand	ZLD (PDBe, RCSB PDB) ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Interactive image Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1^Y Key:TYZROVQLWOKYKF-ZDUSSCGKSA-N^Y InChI=1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:22ZROVQLWOKYKF-ZDUSSCGKSA-2

index-2 only

Purge

Side by side comparison

ID's with index2_label
Clinical data
ATC code	Indx2: J01XX08 (WHO)
Identifiers
CAS Number	Indx2: 165800-03-2
PubChem CID	Indx2: 4092
IUPHAR/BPS	Indx2: 1132
DrugBank	Indx2: DB00602
ChemSpider	Indx2: 390132
UNII	Indx2: ISQ9I6J122
KEGG	Indx2: D00942
ChEBI	Indx2: CHEBI:1272
ChEMBL	Indx2: ChEMBL1262
NIAID ChemDB	Indx2: 070942
PDB ligand	Indx2: ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Indx2: Interactive image
SMILES Indx2: O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI Indx2: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:TYZROVQLWOKYKF-ZDUSSCGKSA-2

ID's with index2_label
Clinical data
ATC code	Indx2: J01XX08 (WHO)
Identifiers
CAS Number	Indx2: 165800-03-2
PubChem CID	Indx2: 4092
IUPHAR/BPS	Indx2: 1132
DrugBank	Indx2: DB00602
ChemSpider	Indx2: 390132
UNII	Indx2: ISQ9I6J122
KEGG	Indx2: D00942
ChEBI	Indx2: CHEBI:1272
ChEMBL	Indx2: ChEMBL1262
NIAID ChemDB	Indx2: 070942
PDB ligand	Indx2: ZLD2 (PDBe, RCSB PDB)
Chemical and physical data
3D model (JSmol)	Indx2: Interactive image
SMILES Indx2: O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
InChI Indx2: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 Key:TYZROVQLWOKYKF-ZDUSSCGKSA-2

Linalool

Chembox

|index_label=

|index1_label=(R)

|index2_label=(S)

|CASNo1_Comment = (R)

|PubChem1_Comment = (R)

|CASNo2_Comment = (S)

|PubChem2_Comment = (S)

Linalool (sandbox)
Identifiers
CAS Number	78-70-6^Y (R): 126-91-0^N (S): 126-90-9^N
IUPHAR/BPS	2469
PubChem CID	6549 (R): 443158 (S): 67179

Linalool (live version)
Identifiers
CAS Number	78-70-6^Y (R): 126-91-0 (R)^N (S): 126-90-9 (S)^N
IUPHAR/BPS	2469
PubChem CID	6549 (R): 443158 (R) (S): 67179 (S)

(+/-)-linalool (Q410932), (+)-linalool (Q27105233), (-)-linalool (Q27105200)

Linalool by drugbox

index1 (R): skipped/unused

Side by side comparison

Infobox drug/testcases5
Identifiers
CAS Number	78-70-6^Y (S): 126-90-9^N
PubChem CID	6549 (S): 67179
IUPHAR/BPS	2469

Infobox drug/testcases5
Identifiers
CAS Number	78-70-6^Y (S): 126-90-9^N
PubChem CID	6549 (S): 67179
IUPHAR/BPS	2469

Test 2

SID and CID

Side by side comparison

ID's
Clinical data
ATC code	J01XX08 (WHO)
Identifiers
CAS Number	165800-03-3^Y
PubChem CID	441401
PubChem SID	10099
NIAID ChemDB	070944
PDB ligand	ZLD (PDBe, RCSB PDB)
^NY (what is this?) (verify)

ID's
Clinical data
ATC code	J01XX08 (WHO)
Identifiers
CAS Number	165800-03-3^Y
PubChem CID	441401
PubChem SID	10099
NIAID ChemDB	070944
PDB ligand	ZLD (PDBe, RCSB PDB)
^NY (what is this?) (verify)

data page

|data_page= or exists, demo page = ???

Side by side comparison

data page
Identifiers
CAS Number	165800-03-3^Y

data page
Identifiers
CAS Number	165800-03-3^Y

CAS = none

|CAS_number=none

Side by side comparison

regular cas
Identifiers
CAS Number	165800-03-3^Y

regular cas
Identifiers
CAS Number	165800-03-3^Y

Side by side comparison

cas none
Identifiers
CAS Number	None

cas none
Identifiers
CAS Number	None

Side by side comparison

cas none
Identifiers
CAS Number	None None

cas none
Identifiers
CAS Number	None None

Side by side comparison

PubChem = none

|PubChem=none

Side by side comparison

regular pubchem
Identifiers
PubChem CID	1234

regular pubchem
Identifiers
PubChem CID	1234

Side by side comparison

pubchem none
Identifiers
PubChem CID	None

pubchem none
Identifiers
PubChem CID	None

Side by side comparison

pubchem2 none
Identifiers
PubChem CID	None none

pubchem2 none
Identifiers
PubChem CID	None none

Side by side comparison

ChemSpider = none

|ChemSpiderID=none does cat, and show.

Side by side comparison

deprecated chemspider =NA
Identifiers
ChemSpider	Na

deprecated chemspider =NA
Identifiers
ChemSpider	Na

Side by side comparison

regular chemspider
Identifiers
ChemSpider	1234

regular chemspider
Identifiers
ChemSpider	1234

Side by side comparison

rgular 2
Identifiers
ChemSpider	ix0: 789 ix2: 123

rgular 2
Identifiers
ChemSpider	ix0: 789 ix2: 123

Side by side comparison

Chemspider none
Identifiers
ChemSpider	None

Chemspider none
Identifiers
ChemSpider	None

Side by side comparison

2 none
Identifiers
ChemSpider	ix0: None ix2: 123

2 none
Identifiers
ChemSpider	ix0: None ix2: 123

Side by side comparison

2 none
Identifiers
ChemSpider	ix0: None ix2: none

2 none
Identifiers
ChemSpider	ix0: None ix2: none

Side by side comparison

link title

Jmol

1. By default, the Jmol external link is fed with the |SMILES= input. So |Jmol= does not need input.

2. When |Jmol=none, the Jmol data row is suppressed (not shown).

3. When |Jmol=<some SMILES string>, Jmol links will show that string in 3D, no matter what |SMILES= is. (SMILES output itself is unchanged).

Side by side comparison

1.Jmol by smiles (default)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

1.Jmol by smiles (default)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

Side by side comparison

2.Jmol=none
Chemical and physical data
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

2.Jmol=none
Chemical and physical data
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

Side by side comparison

3.Jmol=DDT (overwrites SMILES)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

3.Jmol=DDT (overwrites SMILES)
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

Side by side comparison

4.Jmol only
Chemical and physical data
3D model (JSmol)	Interactive image

4.Jmol only
Chemical and physical data
3D model (JSmol)	Interactive image

Jmol (secondary tests)

Side by side comparison

Side by side comparison

Jmol=None
Chemical and physical data
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

Jmol=None
Chemical and physical data
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

Side by side comparison

SMILES2 input
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

SMILES2 input
Chemical and physical data
3D model (JSmol)	Interactive image
SMILES O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3