[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate

C146H229F6N19O34P4 — CID 163907649

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate (PubChem CID 163907649) has the molecular formula C146H229F6N19O34P4 and a molecular weight of 3032.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate
• PubChem CID: 163907649
• Molecular Formula: C146H229F6N19O34P4
• Molecular Weight: 3032.42 g/mol
• Exact Mass: 3030.56
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1cnc(C(F)(F)F)nc1.CCCCCCCCCCCCCCCCCOCCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCOCCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H61F3N5O9P.C40H60F3N6O9P.C34H57N4O8P.C31H51N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-33(55-25-32-19-21-36(46-24-32)41(42,43)44)27-56-59(52,53)57-28-35-38(50)39(51)40(29-45,58-35)37-22-20-34-31(2)47-30-48-49(34)37;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-25-32(55-24-31-22-45-38(46-23-31)40(41,42)43)26-56-59(52,53)57-27-34-36(50)37(51)39(28-44,58-34)35-20-19-33-30(2)47-29-48-49(33)35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-43-23-18-19-24-44-47(41,42)45-25-30-32(39)33(40)34(26-35,46-30)31-21-20-29-28(2)36-27-37-38(29)31;1-3-4-5-6-7-8-9-10-11-12-13-14-19-40-20-15-16-21-41-44(38,39)42-22-27-29(36)30(37)31(23-32,43-27)28-18-17-26-25(2)33-24-34-35(26)28/h19-22,24,30,33,35,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53);19-20,22-23,29,32,34,36-37,50-51H,3-18,21,24-27H2,1-2H3,(H,52,53);20-21,27,30,32-33,39-40H,3-19,22-25H2,1-2H3,(H,41,42);17-18,24,27,29-30,36-37H,3-16,19-22H2,1-2H3,(H,38,39)/t33-,35-,38-,39-,40+;32-,34-,36-,37-,39+;30-,32-,33-,34+;27-,29-,30-,31+/m1111/s1
• InChIKey: QPJIBEWQHOUDKC-JVXACJJZSA-N
• XLogP: 28.16
• TPSA: 731.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 49
• Rotatable Bonds: 107
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3032.42
LogP ≤ 5	28.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate (CID 163907649) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1cnc(C(F)(F)F)nc1.CCCCCCCCCCCCCCCCCOCCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCOCCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate?

The InChIKey is QPJIBEWQHOUDKC-JVXACJJZSA-N. The full InChI is InChI=1S/C41H61F3N5O9P.C40H60F3N6O9P.C34H57N4O8P.C31H51N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-33(55-25-32-19-21-36(46-24-32)41(42,43)44)27-56-59(52,53)57-28-35-38(50)39(51)40(29-45,58-35)37-22-20-34-31(2)47-30-48-49(34)37;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-25-32(55-24-31-22-45-38(46-23-31)40(41,42)43)26-56-59(52,53)57-27-34-36(50)37(51)39(28-44,58-34)35-20-19-33-30(2)47-29-48-49(33)35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-43-23-18-19-24-44-47(41,42)45-25-30-32(39)33(40)34(26-35,46-30)31-21-20-29-28(2)36-27-37-38(29)31;1-3-4-5-6-7-8-9-10-11-12-13-14-19-40-20-15-16-21-41-44(38,39)42-22-27-29(36)30(37)31(23-32,43-27)28-18-17-26-25(2)33-24-34-35(26)28/h19-22,24,30,33,35,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53);19-20,22-23,29,32,34,36-37,50-51H,3-18,21,24-27H2,1-2H3,(H,52,53);20-21,27,30,32-33,39-40H,3-19,22-25H2,1-2H3,(H,41,42);17-18,24,27,29-30,36-37H,3-16,19-22H2,1-2H3,(H,38,39)/t33-,35-,38-,39-,40+;32-,34-,36-,37-,39+;30-,32-,33-,34+;27-,29-,30-,31+/m1111/s1.

What are the key properties of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate has a molecular weight of 3032.42 g/mol, XLogP of 28.16, 107 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate is sourced from PubChem (CID 163907649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).