ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate

C140H101F16IO20S6+6 — CID 165070874

IUPACethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
SMILESCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1.O=C(OCC(F)(F)F)c1cc(Oc2ccccc2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C27H19F3IO3S.C27H20F3O3S.C22H16F3O4S.C22H19O4S.C21H10F7O3S.C21H17O3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20;28-27(29,30)19-32-26(31)24-18-21(33-20-10-4-1-5-11-20)16-17-25(24)34(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30;1-24-14-15-25-22(23)16-10-12-17(13-11-16)27-20-8-4-2-6-18(20)26-19-7-3-5-9-21(19)27;22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28;1-2-23-21(22)15-11-13-16(14-12-15)25-19-9-5-3-7-17(19)24-18-8-4-6-10-20(18)25/h1-17H,18H2;1-18H,19H2;2-12H,13H2,1H3;2-13H,14-15H2,1H3;1-8H,9H2;3-14H,2H2,1H3/q6*+1
InChIKeySSPBRXPVAOEYEU-UHFFFAOYSA-N
MW2726.60 g/mol
LogP36.73
Rot. Bonds29

About ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate

ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate (PubChem CID 165070874) has the molecular formula C140H101F16IO20S6+6 and a molecular weight of 2726.60 g/mol. Its IUPAC name is ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
PubChem CID165070874
Molecular FormulaC140H101F16IO20S6+6
Molecular Weight2726.60 g/mol
Exact Mass2724.40
IUPAC Nameethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
SMILESCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1.O=C(OCC(F)(F)F)c1cc(Oc2ccccc2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C27H19F3IO3S.C27H20F3O3S.C22H16F3O4S.C22H19O4S.C21H10F7O3S.C21H17O3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20;28-27(29,30)19-32-26(31)24-18-21(33-20-10-4-1-5-11-20)16-17-25(24)34(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30;1-24-14-15-25-22(23)16-10-12-17(13-11-16)27-20-8-4-2-6-18(20)26-19-7-3-5-9-21(19)27;22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28;1-2-23-21(22)15-11-13-16(14-12-15)25-19-9-5-3-7-17(19)24-18-8-4-6-10-20(18)25/h1-17H,18H2;1-18H,19H2;2-12H,13H2,1H3;2-13H,14-15H2,1H3;1-8H,9H2;3-14H,2H2,1H3/q6*+1
InChIKeySSPBRXPVAOEYEU-UHFFFAOYSA-N
XLogP36.73
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002726.60
LogP ≤ 536.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate with MolForge

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Related Compounds

1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
4-[4-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxybutoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679423
3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
2-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679425
[3-[3-[3-[1-[2-[[3-(2,3-Dihydroxypropoxy)-2-[3-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-3-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]-2-[[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]butoxy]-3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679426
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428
2,3-Bis[[2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy]propyl 2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679429
2-[2-[3-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]-2,2-bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679433
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158036426
4-(2,3-Dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid
CID 160784469
2-(2-Ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
CID 161304240
4-(2,3-Dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
CID 161500262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The IUPAC name of ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate (CID 165070874) is ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate.
What is the SMILES notation for ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The canonical SMILES for ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate is CCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1.O=C(OCC(F)(F)F)c1cc(Oc2ccccc2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The InChIKey is SSPBRXPVAOEYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3IO3S.C27H20F3O3S.C22H16F3O4S.C22H19O4S.C21H10F7O3S.C21H17O3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20;28-27(29,30)19-32-26(31)24-18-21(33-20-10-4-1-5-11-20)16-17-25(24)34(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30;1-24-14-15-25-22(23)16-10-12-17(13-11-16)27-20-8-4-2-6-18(20)26-19-7-3-5-9-21(19)27;22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28;1-2-23-21(22)15-11-13-16(14-12-15)25-19-9-5-3-7-17(19)24-18-8-4-6-10-20(18)25/h1-17H,18H2;1-18H,19H2;2-12H,13H2,1H3;2-13H,14-15H2,1H3;1-8H,9H2;3-14H,2H2,1H3/q6*+1.
What are the key properties of ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate has a molecular weight of 2726.60 g/mol, XLogP of 36.73, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-methoxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;[4-phenoxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate;2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate is sourced from PubChem (CID 165070874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).