12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

C80H84F4N8O18S4 — CID 158590902

IUPAC12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3
InChIInChI=1S/C21H23FN2O5S.C21H23FN2O4S.C19H19FN2O5S.C19H19FN2O4S/c1-2-29-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-30(27,28)10-13-4-3-7-23(13)19;1-2-28-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-29(27)10-13-4-3-7-23(13)19;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-28(26,27)8-11-2-1-5-21(11)17(14)15;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-27(26)8-11-2-1-5-21(11)17(14)15/h8-9,12-13H,2-7,10-11H2,1H3;8-9,12-13H,2-7,10-11H2,1H3;6-7,10-11H,1-5,8-9H2,(H,24,25);6-7,10-11H,1-5,8-9H2,(H,24,25)
InChIKeyHUKVSSNKDBEJSG-UHFFFAOYSA-N
MW1649.85 g/mol
LogP9.91
Rot. Bonds10

About 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (PubChem CID 158590902) has the molecular formula C80H84F4N8O18S4 and a molecular weight of 1649.85 g/mol. Its IUPAC name is 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.

Molecular Properties

Compound Name12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
PubChem CID158590902
Molecular FormulaC80H84F4N8O18S4
Molecular Weight1649.85 g/mol
Exact Mass1648.47
IUPAC Name12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3
InChIInChI=1S/C21H23FN2O5S.C21H23FN2O4S.C19H19FN2O5S.C19H19FN2O4S/c1-2-29-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-30(27,28)10-13-4-3-7-23(13)19;1-2-28-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-29(27)10-13-4-3-7-23(13)19;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-28(26,27)8-11-2-1-5-21(11)17(14)15;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-27(26)8-11-2-1-5-21(11)17(14)15/h8-9,12-13H,2-7,10-11H2,1H3;8-9,12-13H,2-7,10-11H2,1H3;6-7,10-11H,1-5,8-9H2,(H,24,25);6-7,10-11H,1-5,8-9H2,(H,24,25)
InChIKeyHUKVSSNKDBEJSG-UHFFFAOYSA-N
XLogP9.91
TPSA330.58 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.85
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate with MolForge

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Related Compounds

(4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 162207228
ethyl (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 66600370
12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 87071026
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
fluoro 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 143890881
fluoro (6S)-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;N-fluoromethanamine
CID 143890808
(4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 159686131
7-[2-(aminomethoxy)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22474802
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70411142

Frequently Asked Questions

What is the IUPAC name of 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?
The IUPAC name of 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (CID 158590902) is 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.
What is the SMILES notation for 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?
The canonical SMILES for 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3.O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)C3.
What is the InChIKey of 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?
The InChIKey is HUKVSSNKDBEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S.C21H23FN2O4S.C19H19FN2O5S.C19H19FN2O4S/c1-2-29-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-30(27,28)10-13-4-3-7-23(13)19;1-2-28-21(26)15-9-24(12-5-6-12)18-14(20(15)25)8-17(22)19-16(18)11-29(27)10-13-4-3-7-23(13)19;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-28(26,27)8-11-2-1-5-21(11)17(14)15;20-15-6-12-16(22(10-3-4-10)7-13(18(12)23)19(24)25)14-9-27(26)8-11-2-1-5-21(11)17(14)15/h8-9,12-13H,2-7,10-11H2,1H3;8-9,12-13H,2-7,10-11H2,1H3;6-7,10-11H,1-5,8-9H2,(H,24,25);6-7,10-11H,1-5,8-9H2,(H,24,25).
What are the key properties of 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?
12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate has a molecular weight of 1649.85 g/mol, XLogP of 9.91, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl 12-cyclopropyl-18-fluoro-8,15-dioxo-8λ4-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate;ethyl 12-cyclopropyl-18-fluoro-8,8,15-trioxo-8λ6-thia-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is sourced from PubChem (CID 158590902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).