S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate

C116H94F19N7O35S12 — CID 158361995

IUPACS-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1F.CC(=O)SCC(=O)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.CCCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.COC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.O=C(CSC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO7S2.C20H14F3NO6S2.C19H17F3N2O7S2.C19H18F3NO5S2.C17H13F4NO5S2.C17H14F3NO5S2/c1-15(29)34-22-5-3-2-4-20(22)23(31)36-14-21(30)16-6-8-17(9-7-16)28-37(32,33)19-12-10-18(11-13-19)35-24(25,26)27;21-20(22,23)30-15-7-9-16(10-8-15)32(27,28)24-14-5-3-13(4-6-14)17(25)12-31-19(26)18-2-1-11-29-18;1-30-18(27)23-10-17(26)32-11-16(25)12-2-4-13(5-3-12)24-33(28,29)15-8-6-14(7-9-15)31-19(20,21)22;1-2-3-18(25)29-12-17(24)13-4-6-14(7-5-13)23-30(26,27)16-10-8-15(9-11-16)28-19(20,21)22;1-10(23)28-9-16(24)14-7-2-11(8-15(14)18)22-29(25,26)13-5-3-12(4-6-13)27-17(19,20)21;1-11(22)27-10-16(23)12-3-2-4-13(9-12)21-28(24,25)15-7-5-14(6-8-15)26-17(18,19)20/h2-13,28H,14H2,1H3;1-11,24H,12H2;2-9,24H,10-11H2,1H3,(H,23,27);4-11,23H,2-3,12H2,1H3;2-8,22H,9H2,1H3;2-9,21H,10H2,1H3
InChIKeyGTOWJLBWOIJZLK-UHFFFAOYSA-N
MW2891.81 g/mol
LogP25.45
Rot. Bonds49

About S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate

S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate (PubChem CID 158361995) has the molecular formula C116H94F19N7O35S12 and a molecular weight of 2891.81 g/mol. Its IUPAC name is S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate.

Molecular Properties

Compound NameS-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate
PubChem CID158361995
Molecular FormulaC116H94F19N7O35S12
Molecular Weight2891.81 g/mol
Exact Mass2889.21
IUPAC NameS-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1F.CC(=O)SCC(=O)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.CCCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.COC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.O=C(CSC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO7S2.C20H14F3NO6S2.C19H17F3N2O7S2.C19H18F3NO5S2.C17H13F4NO5S2.C17H14F3NO5S2/c1-15(29)34-22-5-3-2-4-20(22)23(31)36-14-21(30)16-6-8-17(9-7-16)28-37(32,33)19-12-10-18(11-13-19)35-24(25,26)27;21-20(22,23)30-15-7-9-16(10-8-15)32(27,28)24-14-5-3-13(4-6-14)17(25)12-31-19(26)18-2-1-11-29-18;1-30-18(27)23-10-17(26)32-11-16(25)12-2-4-13(5-3-12)24-33(28,29)15-8-6-14(7-9-15)31-19(20,21)22;1-2-3-18(25)29-12-17(24)13-4-6-14(7-5-13)23-30(26,27)16-10-8-15(9-11-16)28-19(20,21)22;1-10(23)28-9-16(24)14-7-2-11(8-15(14)18)22-29(25,26)13-5-3-12(4-6-13)27-17(19,20)21;1-11(22)27-10-16(23)12-3-2-4-13(9-12)21-28(24,25)15-7-5-14(6-8-15)26-17(18,19)20/h2-13,28H,14H2,1H3;1-11,24H,12H2;2-9,24H,10-11H2,1H3,(H,23,27);4-11,23H,2-3,12H2,1H3;2-8,22H,9H2,1H3;2-9,21H,10H2,1H3
InChIKeyGTOWJLBWOIJZLK-UHFFFAOYSA-N
XLogP25.45
TPSA615.01 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds49
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002891.81
LogP ≤ 525.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate?
The IUPAC name of S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate (CID 158361995) is S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate.
What is the SMILES notation for S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate?
The canonical SMILES for S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate is CC(=O)Oc1ccccc1C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1F.CC(=O)SCC(=O)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.CCCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.COC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.O=C(CSC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate?
The InChIKey is GTOWJLBWOIJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO7S2.C20H14F3NO6S2.C19H17F3N2O7S2.C19H18F3NO5S2.C17H13F4NO5S2.C17H14F3NO5S2/c1-15(29)34-22-5-3-2-4-20(22)23(31)36-14-21(30)16-6-8-17(9-7-16)28-37(32,33)19-12-10-18(11-13-19)35-24(25,26)27;21-20(22,23)30-15-7-9-16(10-8-15)32(27,28)24-14-5-3-13(4-6-14)17(25)12-31-19(26)18-2-1-11-29-18;1-30-18(27)23-10-17(26)32-11-16(25)12-2-4-13(5-3-12)24-33(28,29)15-8-6-14(7-9-15)31-19(20,21)22;1-2-3-18(25)29-12-17(24)13-4-6-14(7-5-13)23-30(26,27)16-10-8-15(9-11-16)28-19(20,21)22;1-10(23)28-9-16(24)14-7-2-11(8-15(14)18)22-29(25,26)13-5-3-12(4-6-13)27-17(19,20)21;1-11(22)27-10-16(23)12-3-2-4-13(9-12)21-28(24,25)15-7-5-14(6-8-15)26-17(18,19)20/h2-13,28H,14H2,1H3;1-11,24H,12H2;2-9,24H,10-11H2,1H3,(H,23,27);4-11,23H,2-3,12H2,1H3;2-8,22H,9H2,1H3;2-9,21H,10H2,1H3.
What are the key properties of S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate?
S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate has a molecular weight of 2891.81 g/mol, XLogP of 25.45, 49 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate is sourced from PubChem (CID 158361995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).