ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one

C158H157F9N12O28SSi2 — CID 157073138

About ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one

ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 157073138) has the molecular formula C158H157F9N12O28SSi2 and a molecular weight of 2931.27 g/mol. Its IUPAC name is ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

• Compound Name: ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one
• PubChem CID: 157073138
• Molecular Formula: C158H157F9N12O28SSi2
• Molecular Weight: 2931.27 g/mol
• Exact Mass: 2929.03
• IUPAC Name: ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one
• SMILES: CC(C)[Si](Oc1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CCOC(=O)Oc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CCOC(=O)Oc1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CCOC(=O)Oc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2OS(=O)(=O)C(F)(F)F)C1=O.COc1ccc(COc2c3c(c(O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
• InChI: InChI=1S/C31H39FN2O5Si.C30H27FN2O6.C28H35FN2O3Si.C27H23FN2O4.C22H19FN2O5.C20H14F4N2O5S/c1-9-37-31(36)38-28-24-15-22(14-21-10-12-23(32)13-11-21)16-33-27(24)29(26-25(28)17-34(8)30(26)35)39-40(18(2)3,19(4)5)20(6)7;1-4-37-30(35)39-27-23-14-20(13-18-5-9-21(31)10-6-18)15-32-26(23)28(25-24(27)16-33(2)29(25)34)38-17-19-7-11-22(36-3)12-8-19;1-16(2)35(17(3)4,18(5)6)34-27-24-23(15-31(7)28(24)33)26(32)22-13-20(14-30-25(22)27)12-19-8-10-21(29)11-9-19;1-30-14-22-23(27(30)32)26(34-15-17-5-9-20(33-2)10-6-17)24-21(25(22)31)12-18(13-29-24)11-16-3-7-19(28)8-4-16;1-3-29-22(28)30-20-15-9-13(8-12-4-6-14(23)7-5-12)10-24-18(15)19(26)17-16(20)11-25(2)21(17)27;1-26-9-14-15(19(26)28)17(27)16-13(18(14)31-32(29,30)20(22,23)24)7-11(8-25-16)6-10-2-4-12(21)5-3-10/h10-13,15-16,18-20H,9,14,17H2,1-8H3;5-12,14-15H,4,13,16-17H2,1-3H3;8-11,13-14,16-18,32H,12,15H2,1-7H3;3-10,12-13,31H,11,14-15H2,1-2H3;4-7,9-10,26H,3,8,11H2,1-2H3;2-5,7-8,27H,6,9H2,1H3
• InChIKey: ACQWDZKPFAQAOZ-UHFFFAOYSA-N
• XLogP: 32.24
• TPSA: 485.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2931.27
LogP ≤ 5	32.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?

The IUPAC name of ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 157073138) is ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one.

What is the SMILES notation for ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?

The canonical SMILES for ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one is CC(C)[Si](Oc1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CCOC(=O)Oc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CCOC(=O)Oc1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CCOC(=O)Oc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2OS(=O)(=O)C(F)(F)F)C1=O.COc1ccc(COc2c3c(c(O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.

What is the InChIKey of ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?

The InChIKey is ACQWDZKPFAQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O5Si.C30H27FN2O6.C28H35FN2O3Si.C27H23FN2O4.C22H19FN2O5.C20H14F4N2O5S/c1-9-37-31(36)38-28-24-15-22(14-21-10-12-23(32)13-11-21)16-33-27(24)29(26-25(28)17-34(8)30(26)35)39-40(18(2)3,19(4)5)20(6)7;1-4-37-30(35)39-27-23-14-20(13-18-5-9-21(31)10-6-18)15-32-26(23)28(25-24(27)16-33(2)29(25)34)38-17-19-7-11-22(36-3)12-8-19;1-16(2)35(17(3)4,18(5)6)34-27-24-23(15-31(7)28(24)33)26(32)22-13-20(14-30-25(22)27)12-19-8-10-21(29)11-9-19;1-30-14-22-23(27(30)32)26(34-15-17-5-9-20(33-2)10-6-17)24-21(25(22)31)12-18(13-29-24)11-16-3-7-19(28)8-4-16;1-3-29-22(28)30-20-15-9-13(8-12-4-6-14(23)7-5-12)10-24-18(15)19(26)17-16(20)11-25(2)21(17)27;1-26-9-14-15(19(26)28)17(27)16-13(18(14)31-32(29,30)20(22,23)24)7-11(8-25-16)6-10-2-4-12(21)5-3-10/h10-13,15-16,18-20H,9,14,17H2,1-8H3;5-12,14-15H,4,13,16-17H2,1-3H3;8-11,13-14,16-18,32H,12,15H2,1-7H3;3-10,12-13,31H,11,14-15H2,1-2H3;4-7,9-10,26H,3,8,11H2,1-2H3;2-5,7-8,27H,6,9H2,1H3.

What are the key properties of ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?

ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 2931.27 g/mol, XLogP of 32.24, 38 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 157073138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).