tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride

C117H155BClF11N18O28S3 — CID 162053249

IUPACtert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CN(CCO)c1ccc2nc(C3(F)CC3)[nH]c(=O)c2c1.COc1ncccc1B(O)O.COc1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1.COc1ncccc1C1CCNCC1.Cl.O=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30FN5O2.C16H24N2O3.C16H22N2O3.C14H16FN3O2.C11H16F3NO5S.C11H16N2O.C10H17NO3.C8H5F6NO6S2.C6H8BNO3.ClH/c1-30(14-15-32)18-5-6-21-20(16-18)22(29-24(28-21)25(26)9-10-25)31-12-7-17(8-13-31)19-4-3-11-27-23(19)33-2;2*1-16(2,3)21-15(19)18-10-7-12(8-11-18)13-6-5-9-17-14(13)20-4;1-18(6-7-19)9-2-3-11-10(8-9)12(20)17-13(16-11)14(15)4-5-14;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-14-11-10(3-2-6-13-11)9-4-7-12-8-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;1-11-6-5(7(9)10)3-2-4-8-6;/h3-6,11,16-17,32H,7-10,12-15H2,1-2H3;5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;2-3,8,19H,4-7H2,1H3,(H,16,17,20);4H,5-7H2,1-3H3;2-3,6,9,12H,4-5,7-8H2,1H3;4-7H2,1-3H3;1-5H;2-4,9-10H,1H3;1H
InChIKeyXLTCADHTPDVSTO-UHFFFAOYSA-N
MW2613.07 g/mol
LogP18.20
Rot. Bonds26

About tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride

tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride (PubChem CID 162053249) has the molecular formula C117H155BClF11N18O28S3 and a molecular weight of 2613.07 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride
PubChem CID162053249
Molecular FormulaC117H155BClF11N18O28S3
Molecular Weight2613.07 g/mol
Exact Mass2611.00
IUPAC Nametert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CN(CCO)c1ccc2nc(C3(F)CC3)[nH]c(=O)c2c1.COc1ncccc1B(O)O.COc1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1.COc1ncccc1C1CCNCC1.Cl.O=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30FN5O2.C16H24N2O3.C16H22N2O3.C14H16FN3O2.C11H16F3NO5S.C11H16N2O.C10H17NO3.C8H5F6NO6S2.C6H8BNO3.ClH/c1-30(14-15-32)18-5-6-21-20(16-18)22(29-24(28-21)25(26)9-10-25)31-12-7-17(8-13-31)19-4-3-11-27-23(19)33-2;2*1-16(2,3)21-15(19)18-10-7-12(8-11-18)13-6-5-9-17-14(13)20-4;1-18(6-7-19)9-2-3-11-10(8-9)12(20)17-13(16-11)14(15)4-5-14;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-14-11-10(3-2-6-13-11)9-4-7-12-8-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;1-11-6-5(7(9)10)3-2-4-8-6;/h3-6,11,16-17,32H,7-10,12-15H2,1-2H3;5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;2-3,8,19H,4-7H2,1H3,(H,16,17,20);4H,5-7H2,1-3H3;2-3,6,9,12H,4-5,7-8H2,1H3;4-7H2,1-3H3;1-5H;2-4,9-10H,1H3;1H
InChIKeyXLTCADHTPDVSTO-UHFFFAOYSA-N
XLogP18.20
TPSA553.38 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds26
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002613.07
LogP ≤ 518.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride (CID 162053249) is tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride is CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CN(CCO)c1ccc2nc(C3(F)CC3)[nH]c(=O)c2c1.COc1ncccc1B(O)O.COc1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.COc1ncccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1.COc1ncccc1C1CCNCC1.Cl.O=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride?
The InChIKey is XLTCADHTPDVSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2.C16H24N2O3.C16H22N2O3.C14H16FN3O2.C11H16F3NO5S.C11H16N2O.C10H17NO3.C8H5F6NO6S2.C6H8BNO3.ClH/c1-30(14-15-32)18-5-6-21-20(16-18)22(29-24(28-21)25(26)9-10-25)31-12-7-17(8-13-31)19-4-3-11-27-23(19)33-2;2*1-16(2,3)21-15(19)18-10-7-12(8-11-18)13-6-5-9-17-14(13)20-4;1-18(6-7-19)9-2-3-11-10(8-9)12(20)17-13(16-11)14(15)4-5-14;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-14-11-10(3-2-6-13-11)9-4-7-12-8-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;1-11-6-5(7(9)10)3-2-4-8-6;/h3-6,11,16-17,32H,7-10,12-15H2,1-2H3;5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;2-3,8,19H,4-7H2,1H3,(H,16,17,20);4H,5-7H2,1-3H3;2-3,6,9,12H,4-5,7-8H2,1H3;4-7H2,1-3H3;1-5H;2-4,9-10H,1H3;1H.
What are the key properties of tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride?
tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride has a molecular weight of 2613.07 g/mol, XLogP of 18.20, 26 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methoxy-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;2-methoxy-3-piperidin-4-ylpyridine;(2-methoxy-3-pyridinyl)boronic acid;[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 162053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).