(2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate

C132H113Br4N9O30 — CID 158556689

About (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate

(2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate (PubChem CID 158556689) has the molecular formula C132H113Br4N9O30 and a molecular weight of 2625.00 g/mol. Its IUPAC name is (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 158556689
• Molecular Formula: C132H113Br4N9O30
• Molecular Weight: 2625.00 g/mol
• Exact Mass: 2619.43
• IUPAC Name: (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)c1ncc(C)cc1O.CC(=O)c1ncc(O)cc1O.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O.COc1cnc(C(=O)/C=C/c2ccc(Br)cc2)c(O)c1.COc1cnc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1.COc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(C)=O)C(=O)[C@@]21O.[C-]#[N+]c1ccc([C@@]23Oc4cc(OC)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C27H25N3O5.C25H20BrNO6.C25H20BrNO5.C15H10BrNO4.C15H12BrNO3.C10H10O2.C8H9NO2.C7H7NO3/c1-28-18-12-10-17(11-13-18)27-22(16-8-6-5-7-9-16)21(25(32)30(2)3)24(31)26(27,33)23-20(35-27)14-19(34-4)15-29-23;1-31-17-12-18-21(27-13-17)24(30)20(22(28)32-2)19(14-6-4-3-5-7-14)25(33-18,23(24)29)15-8-10-16(26)11-9-15;1-14(28)20-21(15-6-4-3-5-7-15)25(16-8-10-17(26)11-9-16)24(30,23(20)29)22-19(32-25)12-18(31-2)13-27-22;1-20-10-6-11-12(17-7-10)13(18)14(19)15(21-11)8-2-4-9(16)5-3-8;1-20-12-8-14(19)15(17-9-12)13(18)7-4-10-2-5-11(16)6-3-10;1-12-10(11)8-7-9-5-3-2-4-6-9;1-5-3-7(11)8(6(2)10)9-4-5;1-4(9)7-6(11)2-5(10)3-8-7/h5-15,21-22,24,31,33H,2-4H3;3-13,19-20,30H,1-2H3;3-13,20-21,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;3-4,11H,1-2H3;2-3,10-11H,1H3/b;;;;7-4+;8-7+;;/t21-,22-,24-,26+,27+;19?,20?,24-,25+;20-,21-,24+,25+;;;;;/m111...../s1
• InChIKey: HQJPJRXKSNCRHH-IMPBKMQNSA-N
• XLogP: 21.02
• TPSA: 556.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2625.00
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate (CID 158556689) is (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate is CC(=O)c1ncc(C)cc1O.CC(=O)c1ncc(O)cc1O.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O.COc1cnc(C(=O)/C=C/c2ccc(Br)cc2)c(O)c1.COc1cnc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1.COc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(C)=O)C(=O)[C@@]21O.[C-]#[N+]c1ccc([C@@]23Oc4cc(OC)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The InChIKey is HQJPJRXKSNCRHH-IMPBKMQNSA-N. The full InChI is InChI=1S/C27H25N3O5.C25H20BrNO6.C25H20BrNO5.C15H10BrNO4.C15H12BrNO3.C10H10O2.C8H9NO2.C7H7NO3/c1-28-18-12-10-17(11-13-18)27-22(16-8-6-5-7-9-16)21(25(32)30(2)3)24(31)26(27,33)23-20(35-27)14-19(34-4)15-29-23;1-31-17-12-18-21(27-13-17)24(30)20(22(28)32-2)19(14-6-4-3-5-7-14)25(33-18,23(24)29)15-8-10-16(26)11-9-15;1-14(28)20-21(15-6-4-3-5-7-15)25(16-8-10-17(26)11-9-16)24(30,23(20)29)22-19(32-25)12-18(31-2)13-27-22;1-20-10-6-11-12(17-7-10)13(18)14(19)15(21-11)8-2-4-9(16)5-3-8;1-20-12-8-14(19)15(17-9-12)13(18)7-4-10-2-5-11(16)6-3-10;1-12-10(11)8-7-9-5-3-2-4-6-9;1-5-3-7(11)8(6(2)10)9-4-5;1-4(9)7-6(11)2-5(10)3-8-7/h5-15,21-22,24,31,33H,2-4H3;3-13,19-20,30H,1-2H3;3-13,20-21,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;3-4,11H,1-2H3;2-3,10-11H,1H3/b;;;;7-4+;8-7+;;/t21-,22-,24-,26+,27+;19?,20?,24-,25+;20-,21-,24+,25+;;;;;/m111...../s1.

What are the key properties of (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate?

(2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate has a molecular weight of 2625.00 g/mol, XLogP of 21.02, 22 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,6R)-4-acetyl-6-(4-bromophenyl)-2-hydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;2-(4-bromophenyl)-3-hydroxy-7-methoxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methoxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(4-isocyanophenyl)-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(3,5-dihydroxy-2-pyridinyl)ethanone;1-(3-hydroxy-5-methyl-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 158556689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).