4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C78H66Cl6F9N5O11 — CID 162200175

IUPAC4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1C1CC1.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(C2CC2)c1C(F)(F)F.Cc1cn(C2CC2)c(C(=O)O)c1-c1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H17ClFNO2.C16H12ClF4NO2.C15H13ClFNO2.C14H13ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-22-17(21)16-15(10(2)9-20(16)12-5-6-12)13-7-4-11(18)8-14(13)19;1-7-12(10-5-2-8(17)6-11(10)18)13(15(23)24)22(9-3-4-9)14(7)16(19,20)21;1-8-7-18(10-3-4-10)14(15(19)20)13(8)11-5-2-9(16)6-12(11)17;1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4,7-9,12H,3,5-6H2,1-2H3;2,5-6,9H,3-4H2,1H3,(H,23,24);2,5-7,10H,3-4H2,1H3,(H,19,20);4-7,17H,3H2,1-2H3;2-5H,1H3;1-4H/b;;;;6-4+;
InChIKeyZRLZRVLCOWBSAO-FYHUQUPOSA-N
MW1633.11 g/mol
LogP23.73
Rot. Bonds16

About 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 162200175) has the molecular formula C78H66Cl6F9N5O11 and a molecular weight of 1633.11 g/mol. Its IUPAC name is 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID162200175
Molecular FormulaC78H66Cl6F9N5O11
Molecular Weight1633.11 g/mol
Exact Mass1629.27
IUPAC Name4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1C1CC1.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(C2CC2)c1C(F)(F)F.Cc1cn(C2CC2)c(C(=O)O)c1-c1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H17ClFNO2.C16H12ClF4NO2.C15H13ClFNO2.C14H13ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-22-17(21)16-15(10(2)9-20(16)12-5-6-12)13-7-4-11(18)8-14(13)19;1-7-12(10-5-2-8(17)6-11(10)18)13(15(23)24)22(9-3-4-9)14(7)16(19,20)21;1-8-7-18(10-3-4-10)14(15(19)20)13(8)11-5-2-9(16)6-12(11)17;1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4,7-9,12H,3,5-6H2,1-2H3;2,5-6,9H,3-4H2,1H3,(H,23,24);2,5-7,10H,3-4H2,1H3,(H,19,20);4-7,17H,3H2,1-2H3;2-5H,1H3;1-4H/b;;;;6-4+;
InChIKeyZRLZRVLCOWBSAO-FYHUQUPOSA-N
XLogP23.73
TPSA217.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.11
LogP ≤ 523.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 157057614
3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 157134111
3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 157403386
3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159016370
3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 159186972
N-(1-carbamoylcyclopropyl)-3-(4-chlorophenyl)-1-cyclopropyl-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide;1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylic acid;3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylate
CID 159312627
1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159502616
1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;4-fluorobenzaldehyde;1-fluoro-4-[(E)-2-nitroprop-1-enyl]benzene
CID 160341297
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 161434791
1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 161504531
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 161997675
1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 158973472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 162200175) is 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1C1CC1.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(C2CC2)c1C(F)(F)F.Cc1cn(C2CC2)c(C(=O)O)c1-c1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZRLZRVLCOWBSAO-FYHUQUPOSA-N. The full InChI is InChI=1S/C17H17ClFNO2.C16H12ClF4NO2.C15H13ClFNO2.C14H13ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-22-17(21)16-15(10(2)9-20(16)12-5-6-12)13-7-4-11(18)8-14(13)19;1-7-12(10-5-2-8(17)6-11(10)18)13(15(23)24)22(9-3-4-9)14(7)16(19,20)21;1-8-7-18(10-3-4-10)14(15(19)20)13(8)11-5-2-9(16)6-12(11)17;1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4,7-9,12H,3,5-6H2,1-2H3;2,5-6,9H,3-4H2,1H3,(H,23,24);2,5-7,10H,3-4H2,1H3,(H,19,20);4-7,17H,3H2,1-2H3;2-5H,1H3;1-4H/b;;;;6-4+;.
What are the key properties of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1633.11 g/mol, XLogP of 23.73, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 162200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).