lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate

C107H152LiN11O38Pd — CID 158517428

IUPAClithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate
SMILESC.C.CCC1(C(=O)O)CCNC(=O)C1.CCC1(C(=O)OC)CCNC(=O)C1.COC(=O)C1CCNC(=O)C1.C[C@@H](O)[C@@H](C(=O)O)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@H](CC(=O)C1(CO)CCNC(=O)C1)C(=O)OCc1ccccc1.O.O.O=C(O)c1cc[nH]c(=O)c1.O=C1CC(C(=O)O)CCN1.O=C1CC(CO)(C(=O)O)CCN1.[Li+].[OH-].[Pd]
InChIInChI=1S/C26H31NO6.C25H28N2O5.C11H16N2O5.C9H15NO3.C8H13NO3.C7H11NO4.C7H11NO3.C6H9NO3.C6H5NO3.2CH4.Li.3H2O.Pd/c1-19(32-16-20-8-4-2-5-9-20)22(25(31)33-17-21-10-6-3-7-11-21)14-23(29)26(18-28)12-13-27-24(30)15-26;1-18(31-15-19-8-4-2-5-9-19)22(23(29)32-16-20-10-6-3-7-11-20)27-17-25(24(27)30)12-13-26-21(28)14-25;1-6(14)8(9(16)17)13-5-11(10(13)18)2-3-12-7(15)4-11;1-3-9(8(12)13-2)4-5-10-7(11)6-9;1-2-8(7(11)12)3-4-9-6(10)5-8;9-4-7(6(11)12)1-2-8-5(10)3-7;1-11-7(10)5-2-3-8-6(9)4-5;2*8-5-3-4(6(9)10)1-2-7-5;;;;;;;/h2-11,19,22,28H,12-18H2,1H3,(H,27,30);2-11,18,22H,12-17H2,1H3,(H,26,28);6,8,14H,2-5H2,1H3,(H,12,15)(H,16,17);3-6H2,1-2H3,(H,10,11);2-5H2,1H3,(H,9,10)(H,11,12);9H,1-4H2,(H,8,10)(H,11,12);5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10);1-3H,(H,7,8)(H,9,10);2*1H4;;3*1H2;/q;;;;;;;;;;;+1;;;;/p-1/t19-,22+,26?;18-,22+,25?;6-,8+,11?;;;;;;;;;;;;;/m111............./s1
InChIKeyJTUKLVUSDMPMEC-BNRPWDOHSA-M
MW2313.79 g/mol
LogP-0.59
Rot. Bonds31

About lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate

lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate (PubChem CID 158517428) has the molecular formula C107H152LiN11O38Pd and a molecular weight of 2313.79 g/mol. Its IUPAC name is lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate.

Molecular Properties

Compound Namelithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate
PubChem CID158517428
Molecular FormulaC107H152LiN11O38Pd
Molecular Weight2313.79 g/mol
Exact Mass2311.95
IUPAC Namelithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate
SMILESC.C.CCC1(C(=O)O)CCNC(=O)C1.CCC1(C(=O)OC)CCNC(=O)C1.COC(=O)C1CCNC(=O)C1.C[C@@H](O)[C@@H](C(=O)O)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@H](CC(=O)C1(CO)CCNC(=O)C1)C(=O)OCc1ccccc1.O.O.O=C(O)c1cc[nH]c(=O)c1.O=C1CC(C(=O)O)CCN1.O=C1CC(CO)(C(=O)O)CCN1.[Li+].[OH-].[Pd]
InChIInChI=1S/C26H31NO6.C25H28N2O5.C11H16N2O5.C9H15NO3.C8H13NO3.C7H11NO4.C7H11NO3.C6H9NO3.C6H5NO3.2CH4.Li.3H2O.Pd/c1-19(32-16-20-8-4-2-5-9-20)22(25(31)33-17-21-10-6-3-7-11-21)14-23(29)26(18-28)12-13-27-24(30)15-26;1-18(31-15-19-8-4-2-5-9-19)22(23(29)32-16-20-10-6-3-7-11-20)27-17-25(24(27)30)12-13-26-21(28)14-25;1-6(14)8(9(16)17)13-5-11(10(13)18)2-3-12-7(15)4-11;1-3-9(8(12)13-2)4-5-10-7(11)6-9;1-2-8(7(11)12)3-4-9-6(10)5-8;9-4-7(6(11)12)1-2-8-5(10)3-7;1-11-7(10)5-2-3-8-6(9)4-5;2*8-5-3-4(6(9)10)1-2-7-5;;;;;;;/h2-11,19,22,28H,12-18H2,1H3,(H,27,30);2-11,18,22H,12-17H2,1H3,(H,26,28);6,8,14H,2-5H2,1H3,(H,12,15)(H,16,17);3-6H2,1-2H3,(H,10,11);2-5H2,1H3,(H,9,10)(H,11,12);9H,1-4H2,(H,8,10)(H,11,12);5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10);1-3H,(H,7,8)(H,9,10);2*1H4;;3*1H2;/q;;;;;;;;;;;+1;;;;/p-1/t19-,22+,26?;18-,22+,25?;6-,8+,11?;;;;;;;;;;;;;/m111............./s1
InChIKeyJTUKLVUSDMPMEC-BNRPWDOHSA-M
XLogP-0.59
TPSA787.20 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002313.79
LogP ≤ 5-0.59
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate?
The IUPAC name of lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate (CID 158517428) is lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate.
What is the SMILES notation for lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate?
The canonical SMILES for lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate is C.C.CCC1(C(=O)O)CCNC(=O)C1.CCC1(C(=O)OC)CCNC(=O)C1.COC(=O)C1CCNC(=O)C1.C[C@@H](O)[C@@H](C(=O)O)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1CC2(CCNC(=O)C2)C1=O.C[C@@H](OCc1ccccc1)[C@H](CC(=O)C1(CO)CCNC(=O)C1)C(=O)OCc1ccccc1.O.O.O=C(O)c1cc[nH]c(=O)c1.O=C1CC(C(=O)O)CCN1.O=C1CC(CO)(C(=O)O)CCN1.[Li+].[OH-].[Pd].
What is the InChIKey of lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate?
The InChIKey is JTUKLVUSDMPMEC-BNRPWDOHSA-M. The full InChI is InChI=1S/C26H31NO6.C25H28N2O5.C11H16N2O5.C9H15NO3.C8H13NO3.C7H11NO4.C7H11NO3.C6H9NO3.C6H5NO3.2CH4.Li.3H2O.Pd/c1-19(32-16-20-8-4-2-5-9-20)22(25(31)33-17-21-10-6-3-7-11-21)14-23(29)26(18-28)12-13-27-24(30)15-26;1-18(31-15-19-8-4-2-5-9-19)22(23(29)32-16-20-10-6-3-7-11-20)27-17-25(24(27)30)12-13-26-21(28)14-25;1-6(14)8(9(16)17)13-5-11(10(13)18)2-3-12-7(15)4-11;1-3-9(8(12)13-2)4-5-10-7(11)6-9;1-2-8(7(11)12)3-4-9-6(10)5-8;9-4-7(6(11)12)1-2-8-5(10)3-7;1-11-7(10)5-2-3-8-6(9)4-5;2*8-5-3-4(6(9)10)1-2-7-5;;;;;;;/h2-11,19,22,28H,12-18H2,1H3,(H,27,30);2-11,18,22H,12-17H2,1H3,(H,26,28);6,8,14H,2-5H2,1H3,(H,12,15)(H,16,17);3-6H2,1-2H3,(H,10,11);2-5H2,1H3,(H,9,10)(H,11,12);9H,1-4H2,(H,8,10)(H,11,12);5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10);1-3H,(H,7,8)(H,9,10);2*1H4;;3*1H2;/q;;;;;;;;;;;+1;;;;/p-1/t19-,22+,26?;18-,22+,25?;6-,8+,11?;;;;;;;;;;;;;/m111............./s1.
What are the key properties of lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate?
lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate has a molecular weight of 2313.79 g/mol, XLogP of -0.59, 31 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzyl (2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-phenylmethoxybutanoate;benzyl (2S)-4-[4-(hydroxymethyl)-2-oxopiperidin-4-yl]-4-oxo-2-[(1R)-1-phenylmethoxyethyl]butanoate;(2S,3R)-2-(3,6-dioxo-2,7-diazaspiro[3.5]nonan-2-yl)-3-hydroxybutanoic acid;4-ethyl-2-oxopiperidine-4-carboxylic acid;4-(hydroxymethyl)-2-oxopiperidine-4-carboxylic acid;methane;methyl 4-ethyl-2-oxopiperidine-4-carboxylate;methyl 2-oxopiperidine-4-carboxylate;2-oxopiperidine-4-carboxylic acid;2-oxo-1H-pyridine-4-carboxylic acid;palladium;hydroxide;dihydrate is sourced from PubChem (CID 158517428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).