1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate

C103H110N8O27P2S2 — CID 160723273

IUPAC1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1OP(C)(=O)Oc1ccc(COC(C)=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCSSC(C)(C)C)[C@@H]1OP(C)(=O)Oc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H51N2O10PS2.C35H36N3O10P.C24H23N3O7/c1-8-37-39(40(52-29-58-59-43(2,3)4)41(54-37)46-27-26-38(47)45-42(46)48)56-57(7,49)55-36-20-14-30(15-21-36)28-53-44(31-12-10-9-11-13-31,32-16-22-34(50-5)23-17-32)33-18-24-35(51-6)25-19-33;1-4-29-32(48-49(3,43)47-23-15-13-22(14-16-23)19-44-21(2)39)31(33(46-29)38-18-17-30(40)36-34(38)41)37-35(42)45-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28;28-11-18-21(30)20(22(34-18)27-10-9-19(29)25-23(27)31)26-24(32)33-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h9-27,37,39-41H,8,28-29H2,1-7H3,(H,45,47,48);5-18,28-29,31-33H,4,19-20H2,1-3H3,(H,37,42)(H,36,40,41);1-10,17-18,20-22,28,30H,11-12H2,(H,26,32)(H,25,29,31)/t37-,39-,40-,41-,57?;29-,31-,32-,33-,49?;18-,20-,21-,22-/m111/s1
InChIKeyRTJLJWVQJSDFDV-ZALYCEEVSA-N
MW2018.12 g/mol
LogP14.98
Rot. Bonds34

About 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate

1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate (PubChem CID 160723273) has the molecular formula C103H110N8O27P2S2 and a molecular weight of 2018.12 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate
PubChem CID160723273
Molecular FormulaC103H110N8O27P2S2
Molecular Weight2018.12 g/mol
Exact Mass2016.64
IUPAC Name1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1OP(C)(=O)Oc1ccc(COC(C)=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCSSC(C)(C)C)[C@@H]1OP(C)(=O)Oc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H51N2O10PS2.C35H36N3O10P.C24H23N3O7/c1-8-37-39(40(52-29-58-59-43(2,3)4)41(54-37)46-27-26-38(47)45-42(46)48)56-57(7,49)55-36-20-14-30(15-21-36)28-53-44(31-12-10-9-11-13-31,32-16-22-34(50-5)23-17-32)33-18-24-35(51-6)25-19-33;1-4-29-32(48-49(3,43)47-23-15-13-22(14-16-23)19-44-21(2)39)31(33(46-29)38-18-17-30(40)36-34(38)41)37-35(42)45-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28;28-11-18-21(30)20(22(34-18)27-10-9-19(29)25-23(27)31)26-24(32)33-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h9-27,37,39-41H,8,28-29H2,1-7H3,(H,45,47,48);5-18,28-29,31-33H,4,19-20H2,1-3H3,(H,37,42)(H,36,40,41);1-10,17-18,20-22,28,30H,11-12H2,(H,26,32)(H,25,29,31)/t37-,39-,40-,41-,57?;29-,31-,32-,33-,49?;18-,20-,21-,22-/m111/s1
InChIKeyRTJLJWVQJSDFDV-ZALYCEEVSA-N
XLogP14.98
TPSA443.67 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.12
LogP ≤ 514.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamate
CID 124922896
N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
CID 57288277
[4-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl N-methylcarbamate;tungsten
CID 158415802
[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 164960371
[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate
CID 138679635
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11734856

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate (CID 160723273) is 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1OP(C)(=O)Oc1ccc(COC(C)=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCSSC(C)(C)C)[C@@H]1OP(C)(=O)Oc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate?
The InChIKey is RTJLJWVQJSDFDV-ZALYCEEVSA-N. The full InChI is InChI=1S/C44H51N2O10PS2.C35H36N3O10P.C24H23N3O7/c1-8-37-39(40(52-29-58-59-43(2,3)4)41(54-37)46-27-26-38(47)45-42(46)48)56-57(7,49)55-36-20-14-30(15-21-36)28-53-44(31-12-10-9-11-13-31,32-16-22-34(50-5)23-17-32)33-18-24-35(51-6)25-19-33;1-4-29-32(48-49(3,43)47-23-15-13-22(14-16-23)19-44-21(2)39)31(33(46-29)38-18-17-30(40)36-34(38)41)37-35(42)45-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28;28-11-18-21(30)20(22(34-18)27-10-9-19(29)25-23(27)31)26-24(32)33-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h9-27,37,39-41H,8,28-29H2,1-7H3,(H,45,47,48);5-18,28-29,31-33H,4,19-20H2,1-3H3,(H,37,42)(H,36,40,41);1-10,17-18,20-22,28,30H,11-12H2,(H,26,32)(H,25,29,31)/t37-,39-,40-,41-,57?;29-,31-,32-,33-,49?;18-,20-,21-,22-/m111/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate?
1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate has a molecular weight of 2018.12 g/mol, XLogP of 14.98, 34 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 160723273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).