tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one

C106H96F4N20O16 — CID 159177703

IUPACtert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c2C1=O.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c21
InChIInChI=1S/2C29H28FN5O5.2C24H20FN5O3/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;2*25-15-5-7-30-19(12-27-21(30)9-15)16-2-3-18(22-17(16)11-28-23(22)31)29-20-4-1-14(10-26-20)24(32)6-8-33-13-24/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);2*1-5,7,9-10,12,32H,6,8,11,13H2,(H,26,29)(H,28,31)/t2*29-;2*24-/m1010/s1
InChIKeyKMMJEUREWIEVHB-FCEQKZDCSA-N
MW1982.05 g/mol
LogP15.82
Rot. Bonds16

About tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one

tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 159177703) has the molecular formula C106H96F4N20O16 and a molecular weight of 1982.05 g/mol. Its IUPAC name is tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nametert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
PubChem CID159177703
Molecular FormulaC106H96F4N20O16
Molecular Weight1982.05 g/mol
Exact Mass1980.72
IUPAC Nametert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c2C1=O.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c21
InChIInChI=1S/2C29H28FN5O5.2C24H20FN5O3/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;2*25-15-5-7-30-19(12-27-21(30)9-15)16-2-3-18(22-17(16)11-28-23(22)31)29-20-4-1-14(10-26-20)24(32)6-8-33-13-24/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);2*1-5,7,9-10,12,32H,6,8,11,13H2,(H,26,29)(H,28,31)/t2*29-;2*24-/m1010/s1
InChIKeyKMMJEUREWIEVHB-FCEQKZDCSA-N
XLogP15.82
TPSA438.14 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.05
LogP ≤ 515.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156153043
(R)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156153047
4-(8-fluoro-7-methylimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163244
(R)-4-(7-(difluoromethyl)-imidazo[1,2-a]pyridin-3-yl)-7-((5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163289
4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxtetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163622
7-((4-((dimethylamino)-methyl)-5-(4-hydrowtetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156163868
(S)-4-(7-(difluoromethyl)-imidazo[1,2-a]pyridin-3-yl)-7-((5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163921
4-(7-(difluoromethyl)-imidazo[1,2-a]pyridin-3-yl)-7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163932
7-((6-((dimethylamino)-methyl)-5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156163998
(R]-4-(8-fluoro-7-methylimidazo [1,2-a]pyridin-3-yl)-7-((5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156164002
(R)-7-((6-((dimethylamino)-methyl)-5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156164184
(S)-7-((6-((dimethylamino)-methyl)-5-(3-hydroxytetra-hydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156164208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one (CID 159177703) is tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c2C1=O.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@]4(O)CCOC4)cn3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@]4(O)CCOC4)cn3)c21.
What is the InChIKey of tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is KMMJEUREWIEVHB-FCEQKZDCSA-N. The full InChI is InChI=1S/2C29H28FN5O5.2C24H20FN5O3/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;2*25-15-5-7-30-19(12-27-21(30)9-15)16-2-3-18(22-17(16)11-28-23(22)31)29-20-4-1-14(10-26-20)24(32)6-8-33-13-24/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);2*1-5,7,9-10,12,32H,6,8,11,13H2,(H,26,29)(H,28,31)/t2*29-;2*24-/m1010/s1.
What are the key properties of tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 1982.05 g/mol, XLogP of 15.82, 16 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 159177703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).