[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)

C106H83BCl2F23N21O9 — CID 160888393

IUPAC[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
SMILESCCOC(=O)CCC(C)=O.Cc1ccc(Cl)nn1.FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.Fc1ccccc1-c1nc2ccncc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.Nc1ccncc1N.Nc1ccncc1N.O=C(O)c1ccccc1F.O=C(O)c1ccccc1F.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H14F7N5.C13H7ClF6N2.2C12H8FN3.C8H5BF6O2.2C7H5FO2.C7H12O3.C5H5ClN2.2C5H7N3/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;2*13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12;10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;2*8-6-4-2-1-3-5(6)7(9)10;1-3-10-7(9)5-4-6(2)8;1-4-2-3-5(6)8-7-4;2*6-4-1-2-8-3-5(4)7/h1-11,13H,12H2;1-5H,6H2;2*1-7H,(H,15,16);1-3,16-17H;2*1-4H,(H,9,10);3-5H2,1-2H3;2-3H,1H3;2*1-3H,7H2,(H2,6,8)
InChIKeySNYCHKXAPMMCMA-UHFFFAOYSA-N
MW2313.64 g/mol
LogP24.48
Rot. Bonds15

About [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)

[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) (PubChem CID 160888393) has the molecular formula C106H83BCl2F23N21O9 and a molecular weight of 2313.64 g/mol. Its IUPAC name is [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine).

Molecular Properties

Compound Name[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
PubChem CID160888393
Molecular FormulaC106H83BCl2F23N21O9
Molecular Weight2313.64 g/mol
Exact Mass2311.58
IUPAC Name[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
SMILESCCOC(=O)CCC(C)=O.Cc1ccc(Cl)nn1.FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.Fc1ccccc1-c1nc2ccncc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.Nc1ccncc1N.Nc1ccncc1N.O=C(O)c1ccccc1F.O=C(O)c1ccccc1F.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H14F7N5.C13H7ClF6N2.2C12H8FN3.C8H5BF6O2.2C7H5FO2.C7H12O3.C5H5ClN2.2C5H7N3/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;2*13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12;10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;2*8-6-4-2-1-3-5(6)7(9)10;1-3-10-7(9)5-4-6(2)8;1-4-2-3-5(6)8-7-4;2*6-4-1-2-8-3-5(4)7/h1-11,13H,12H2;1-5H,6H2;2*1-7H,(H,15,16);1-3,16-17H;2*1-4H,(H,9,10);3-5H2,1-2H3;2-3H,1H3;2*1-3H,7H2,(H2,6,8)
InChIKeySNYCHKXAPMMCMA-UHFFFAOYSA-N
XLogP24.48
TPSA479.48 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002313.64
LogP ≤ 524.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) with MolForge

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Related Compounds

[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;fluorobenzene;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;pyridine-3,4-diamine
CID 158762187
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
CID 159398224
3-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 160000148
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);methane;bis(pyridine-3,4-diamine)
CID 160570709
1-[4-[6-(5-amino-2-methyl-3-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]propan-1-one;1-[4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)morpholin-2-yl]propan-1-one;N-methyl-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;3-(trifluoromethyl)benzoic acid
CID 161753570
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;2-fluorobenzoic acid;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;pyridine-3,4-diamine
CID 161794214
8-chloro-3-(2,3-difluorophenyl)imidazo[1,5-a]pyrazine;(3-chloropyrazin-2-yl)methanamine;N-[(3-chloropyrazin-2-yl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;N-(4-fluorophenyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 157055126
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;[4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol;4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-methyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;formaldehyde
CID 157357302
8-chloro-3-(2,3-difluorophenyl)imidazo[1,5-a]pyridine;(3-chloro-2-pyridinyl)methanamine;N-[(3-chloro-2-pyridinyl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;N-(4-fluorophenyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158518635
8-chloro-3-(2,3-difluorophenyl)imidazo[1,5-a]pyrazine;(3-chloropyrazin-2-yl)methanamine;N-[(3-chloropyrazin-2-yl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;bis(5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide);N-(4-fluorophenyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 159968289
4-(4-Chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160563436
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 161193631

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?
The IUPAC name of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) (CID 160888393) is [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine).
What is the SMILES notation for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?
The canonical SMILES for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) is CCOC(=O)CCC(C)=O.Cc1ccc(Cl)nn1.FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.Fc1ccccc1-c1nc2ccncc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.Nc1ccncc1N.Nc1ccncc1N.O=C(O)c1ccccc1F.O=C(O)c1ccccc1F.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?
The InChIKey is SNYCHKXAPMMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N5.C13H7ClF6N2.2C12H8FN3.C8H5BF6O2.2C7H5FO2.C7H12O3.C5H5ClN2.2C5H7N3/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;2*13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12;10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;2*8-6-4-2-1-3-5(6)7(9)10;1-3-10-7(9)5-4-6(2)8;1-4-2-3-5(6)8-7-4;2*6-4-1-2-8-3-5(4)7/h1-11,13H,12H2;1-5H,6H2;2*1-7H,(H,15,16);1-3,16-17H;2*1-4H,(H,9,10);3-5H2,1-2H3;2-3H,1H3;2*1-3H,7H2,(H2,6,8).
What are the key properties of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?
[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) has a molecular weight of 2313.64 g/mol, XLogP of 24.48, 15 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;3-chloro-6-methylpyridazine;ethyl 4-oxopentanoate;bis(2-fluorobenzoic acid);bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) is sourced from PubChem (CID 160888393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).