4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride

C79H92ClF6N21O9 — CID 159580789

IUPAC4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C(F)(F)F)C1.Cl
InChIInChI=1S/C29H36FN7O4.C26H27F4N7O3.C24H28FN7O2.ClH/c1-28(2,3)41-27(39)34-13-17-8-19(9-17)36-22-11-23(24-7-6-20-10-18(12-31)14-35-37(20)24)32-15-21(22)26(38)33-16-25(30)29(4,5)40;1-25(2,40)22(27)13-33-23(38)18-12-32-20(21-4-3-17-7-15(9-31)11-35-37(17)21)8-19(18)36-16-5-14(6-16)10-34-24(39)26(28,29)30;1-24(2,34)22(25)13-29-23(33)18-12-28-20(8-19(18)31-16-5-14(6-16)9-26)21-4-3-17-7-15(10-27)11-30-32(17)21;/h6-7,10-11,14-15,17,19,25,40H,8-9,13,16H2,1-5H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,40H,5-6,10,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,34H,5-6,9,13,26H2,1-2H3,(H,28,31)(H,29,33);1H/t17?,19?,25-;2*14?,16?,22-;/m111./s1
InChIKeyRBPLISAOLUEKKC-BKMBZTQYSA-N
MW1629.18 g/mol
LogP9.48
Rot. Bonds26

About 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride

4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride (PubChem CID 159580789) has the molecular formula C79H92ClF6N21O9 and a molecular weight of 1629.18 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride
PubChem CID159580789
Molecular FormulaC79H92ClF6N21O9
Molecular Weight1629.18 g/mol
Exact Mass1627.70
IUPAC Name4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C(F)(F)F)C1.Cl
InChIInChI=1S/C29H36FN7O4.C26H27F4N7O3.C24H28FN7O2.ClH/c1-28(2,3)41-27(39)34-13-17-8-19(9-17)36-22-11-23(24-7-6-20-10-18(12-31)14-35-37(20)24)32-15-21(22)26(38)33-16-25(30)29(4,5)40;1-25(2,40)22(27)13-33-23(38)18-12-32-20(21-4-3-17-7-15(9-31)11-35-37(17)21)8-19(18)36-16-5-14(6-16)10-34-24(39)26(28,29)30;1-24(2,34)22(25)13-29-23(33)18-12-28-20(8-19(18)31-16-5-14(6-16)9-26)21-4-3-17-7-15(10-27)11-30-32(17)21;/h6-7,10-11,14-15,17,19,25,40H,8-9,13,16H2,1-5H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,40H,5-6,10,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,34H,5-6,9,13,26H2,1-2H3,(H,28,31)(H,29,33);1H/t17?,19?,25-;2*14?,16?,22-;/m111./s1
InChIKeyRBPLISAOLUEKKC-BKMBZTQYSA-N
XLogP9.48
TPSA439.47 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.18
LogP ≤ 59.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;hydrochloride
CID 138704160
4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride
CID 138704541
2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
CID 139316441
4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138704916
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
CID 138703818
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703825
[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate
CID 140896621
tert-butyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 139315970
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide
CID 138704113
cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
CID 139316416
4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138704300
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide
CID 138703469

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride (CID 159580789) is 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride is CC(C)(C)OC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C(F)(F)F)C1.Cl.
What is the InChIKey of 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride?
The InChIKey is RBPLISAOLUEKKC-BKMBZTQYSA-N. The full InChI is InChI=1S/C29H36FN7O4.C26H27F4N7O3.C24H28FN7O2.ClH/c1-28(2,3)41-27(39)34-13-17-8-19(9-17)36-22-11-23(24-7-6-20-10-18(12-31)14-35-37(20)24)32-15-21(22)26(38)33-16-25(30)29(4,5)40;1-25(2,40)22(27)13-33-23(38)18-12-32-20(21-4-3-17-7-15(9-31)11-35-37(17)21)8-19(18)36-16-5-14(6-16)10-34-24(39)26(28,29)30;1-24(2,34)22(25)13-29-23(33)18-12-28-20(8-19(18)31-16-5-14(6-16)9-26)21-4-3-17-7-15(10-27)11-30-32(17)21;/h6-7,10-11,14-15,17,19,25,40H,8-9,13,16H2,1-5H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,40H,5-6,10,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,39);3-4,7-8,11-12,14,16,22,34H,5-6,9,13,26H2,1-2H3,(H,28,31)(H,29,33);1H/t17?,19?,25-;2*14?,16?,22-;/m111./s1.
What are the key properties of 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride?
4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 1629.18 g/mol, XLogP of 9.48, 26 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 159580789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).